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/vegf_linear-34488fa8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_linear-34488fa8/inputs/seq.fa: 1
curr_seq: _AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA
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 125 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: 630
n_atoms_counter: 630
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _......................(((((..((((((((((((((.(((((((((((((.............))))))))))))).)))))))))))..................)))..))))).._
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: 55, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 52, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 51, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 50, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 49, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 44, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 42, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 41, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 30, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 29, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 26, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 25, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 24, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 23, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 22, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 122
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 125.000000 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/vegf_linear-34488fa8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_linear-34488fa8/inputs/seq.fa: 1
curr_seq: _AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA
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 125 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: 630
n_atoms_counter: 630
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _......................(((((..((((((((((((((.(((((((((((((.............))))))))))))).)))))))))))..................)))..))))).._
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: 55, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 52, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 51, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 50, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 49, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 44, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 42, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 41, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 30, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 29, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 26, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 25, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 24, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 23, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 22, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 122
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 125.000000 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/vegf_linear-34488fa8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_linear-34488fa8/inputs/seq.fa: 1
curr_seq: _AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA
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 125 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: 630
n_atoms_counter: 630
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _......................(((((..((((((((((((((.(((((((((((((.............))))))))))))).)))))))))))..................)))..))))).._
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: 55, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 52, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 51, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 50, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 49, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 44, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 42, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 41, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 30, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 29, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 26, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 25, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 24, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 23, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 22, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 122
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 125.000000 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/vegf_linear-34488fa8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_linear-34488fa8/inputs/seq.fa: 1
curr_seq: _AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA
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 125 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: 630
n_atoms_counter: 630
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _......................(((((..((((((((((((((.(((((((((((((.............))))))))))))).)))))))))))..................)))..))))).._
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: 55, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 52, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 51, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 50, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 49, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 44, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 42, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 41, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 30, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 29, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 26, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 25, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 24, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 23, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 22, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 122
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 125.000000 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/vegf_linear-34488fa8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_linear-34488fa8/inputs/seq.fa: 1
curr_seq: _AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA
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 125 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: 630
n_atoms_counter: 630
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _......................(((((..((((((((((((((.(((((((((((((.............))))))))))))).)))))))))))..................)))..))))).._
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: 55, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 52, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 51, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 50, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 49, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 44, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 42, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 41, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 30, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 29, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 26, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 25, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 24, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 23, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 22, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 122
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 125.000000 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/vegf_linear-34488fa8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_linear-34488fa8/inputs/seq.fa: 1
curr_seq: _AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA
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 125 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: 630
n_atoms_counter: 630
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _......................(((((..((((((((((((((.(((((((((((((.............))))))))))))).)))))))))))..................)))..))))).._
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: 55, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 52, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 51, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 50, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 49, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 44, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 42, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 41, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 30, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 29, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 26, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 25, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 24, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 23, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 22, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 122
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 125.000000 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/vegf_linear-34488fa8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_linear-34488fa8/inputs/seq.fa: 1
curr_seq: _AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA
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 125 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: 630
n_atoms_counter: 630
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _......................(((((..((((((((((((((.(((((((((((((.............))))))))))))).)))))))))))..................)))..))))).._
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: 55, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 52, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 51, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 50, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 49, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 44, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 42, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 41, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 30, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 29, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 26, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 25, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 24, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 23, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 22, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 122
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 125.000000 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/vegf_linear-34488fa8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_linear-34488fa8/inputs/seq.fa: 1
curr_seq: _AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA
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 125 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: 630
n_atoms_counter: 630
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _......................(((((..((((((((((((((.(((((((((((((.............))))))))))))).)))))))))))..................)))..))))).._
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: 55, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 52, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 51, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 50, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 49, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 44, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 42, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 41, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 30, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 29, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 26, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 25, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 24, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 23, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 22, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 122
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 125.000000 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/vegf_linear-34488fa8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_linear-34488fa8/inputs/seq.fa: 1
curr_seq: _AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA
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 125 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: 630
n_atoms_counter: 630
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _......................(((((..((((((((((((((.(((((((((((((.............))))))))))))).)))))))))))..................)))..))))).._
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: 55, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 52, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 51, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 50, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 49, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 44, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 42, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 41, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 30, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 29, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 26, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 25, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 24, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 23, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 22, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 122
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 125.000000 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/vegf_linear-34488fa8/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vegf_linear-34488fa8/inputs/seq.fa: 1
curr_seq: _AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AGACACACCCACCCACAUACAUACAUUUAUAUAUAUAUAUAUUAUAUAUAUAUAAAAAUAAAUAUCUCUAUUUUAUAUAUAUAAAAUAUAUAUAUUCUUUUUUUAAAUUAACAGUGCUAAUGUUA
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 125 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: 630
n_atoms_counter: 630
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _......................(((((..((((((((((((((.(((((((((((((.............))))))))))))).)))))))))))..................)))..))))).._
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: 55, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 54, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 53, chain1: 0, <---> nucl2: 73, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 73
nucl1: 52, chain1: 0, <---> nucl2: 74, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 74
nucl1: 51, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 50, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 49, chain1: 0, <---> nucl2: 77, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 77
nucl1: 48, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 47, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 46, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 45, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 44, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 82
nucl1: 42, chain1: 0, <---> nucl2: 84, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 84
nucl1: 41, chain1: 0, <---> nucl2: 85, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 85
nucl1: 40, chain1: 0, <---> nucl2: 86, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 86
nucl1: 39, chain1: 0, <---> nucl2: 87, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 87
nucl1: 38, chain1: 0, <---> nucl2: 88, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 88
nucl1: 37, chain1: 0, <---> nucl2: 89, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 89
nucl1: 36, chain1: 0, <---> nucl2: 90, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 90
nucl1: 35, chain1: 0, <---> nucl2: 91, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 91
nucl1: 34, chain1: 0, <---> nucl2: 92, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 92
nucl1: 33, chain1: 0, <---> nucl2: 93, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 93
nucl1: 32, chain1: 0, <---> nucl2: 94, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 94
nucl1: 31, chain1: 0, <---> nucl2: 113, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 113
nucl1: 30, chain1: 0, <---> nucl2: 114, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 114
nucl1: 29, chain1: 0, <---> nucl2: 115, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 115
nucl1: 26, chain1: 0, <---> nucl2: 118, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 118
nucl1: 25, chain1: 0, <---> nucl2: 119, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 119
nucl1: 24, chain1: 0, <---> nucl2: 120, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 120
nucl1: 23, chain1: 0, <---> nucl2: 121, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 121
nucl1: 22, chain1: 0, <---> nucl2: 122, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 122
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 125.000000 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: 3435.030040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3435.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.986413 (E_RNA)
where:
Base-Base interactions energy: -24.290
where: short stacking energy: -24.290
Base-Backbone interact. energy: -0.000
local terms energy: -486.696761
where:
bonds (distance) C4'-P energy: -121.447
bonds (distance) P-C4' energy: -112.726
flat angles C4'-P-C4' energy: -91.778
flat angles P-C4'-P energy: -104.984
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 3946.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 3435.030040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3435.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.986413 (E_RNA)
where:
Base-Base interactions energy: -24.290
where: short stacking energy: -24.290
Base-Backbone interact. energy: -0.000
local terms energy: -486.696761
where:
bonds (distance) C4'-P energy: -121.447
bonds (distance) P-C4' energy: -112.726
flat angles C4'-P-C4' energy: -91.778
flat angles P-C4'-P energy: -104.984
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 3946.016 (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: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 3435.030040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3435.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.986413 (E_RNA)
where:
Base-Base interactions energy: -24.290
where: short stacking energy: -24.290
Base-Backbone interact. energy: -0.000
local terms energy: -486.696761
where:
bonds (distance) C4'-P energy: -121.447
bonds (distance) P-C4' energy: -112.726
flat angles C4'-P-C4' energy: -91.778
flat angles P-C4'-P energy: -104.984
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 3946.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 3435.030040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3435.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.986413 (E_RNA)
where:
Base-Base interactions energy: -24.290
where: short stacking energy: -24.290
Base-Backbone interact. energy: -0.000
local terms energy: -486.696761
where:
bonds (distance) C4'-P energy: -121.447
bonds (distance) P-C4' energy: -112.726
flat angles C4'-P-C4' energy: -91.778
flat angles P-C4'-P energy: -104.984
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 3946.016 (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: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 3435.030040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3435.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.986413 (E_RNA)
where:
Base-Base interactions energy: -24.290
where: short stacking energy: -24.290
Base-Backbone interact. energy: -0.000
local terms energy: -486.696761
where:
bonds (distance) C4'-P energy: -121.447
bonds (distance) P-C4' energy: -112.726
flat angles C4'-P-C4' energy: -91.778
flat angles P-C4'-P energy: -104.984
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 3946.016 (S_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: 3435.030040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3435.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.986413 (E_RNA)
where:
Base-Base interactions energy: -24.290
where: short stacking energy: -24.290
Base-Backbone interact. energy: -0.000
local terms energy: -486.696761
where:
bonds (distance) C4'-P energy: -121.447
bonds (distance) P-C4' energy: -112.726
flat angles C4'-P-C4' energy: -91.778
flat angles P-C4'-P energy: -104.984
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 3946.016 (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: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 3435.030040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3435.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.986413 (E_RNA)
where:
Base-Base interactions energy: -24.290
where: short stacking energy: -24.290
Base-Backbone interact. energy: -0.000
local terms energy: -486.696761
where:
bonds (distance) C4'-P energy: -121.447
bonds (distance) P-C4' energy: -112.726
flat angles C4'-P-C4' energy: -91.778
flat angles P-C4'-P energy: -104.984
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 3946.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 3435.030040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3435.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.986413 (E_RNA)
where:
Base-Base interactions energy: -24.290
where: short stacking energy: -24.290
Base-Backbone interact. energy: -0.000
local terms energy: -486.696761
where:
bonds (distance) C4'-P energy: -121.447
bonds (distance) P-C4' energy: -112.726
flat angles C4'-P-C4' energy: -91.778
flat angles P-C4'-P energy: -104.984
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 3946.016 (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: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 3435.030040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3435.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.986413 (E_RNA)
where:
Base-Base interactions energy: -24.290
where: short stacking energy: -24.290
Base-Backbone interact. energy: -0.000
local terms energy: -486.696761
where:
bonds (distance) C4'-P energy: -121.447
bonds (distance) P-C4' energy: -112.726
flat angles C4'-P-C4' energy: -91.778
flat angles P-C4'-P energy: -104.984
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 3946.016 (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: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 3435.030040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 3435.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.986413 (E_RNA)
where:
Base-Base interactions energy: -24.290
where: short stacking energy: -24.290
Base-Backbone interact. energy: -0.000
local terms energy: -486.696761
where:
bonds (distance) C4'-P energy: -121.447
bonds (distance) P-C4' energy: -112.726
flat angles C4'-P-C4' energy: -91.778
flat angles P-C4'-P energy: -104.984
tors. eta vs tors. theta energy: -55.761
Dist. restrs. and SS energy: 3946.016 (S_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: -678.136383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.136383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.881286 (E_RNA)
where:
Base-Base interactions energy: -428.270
where: short stacking energy: -195.751
Base-Backbone interact. energy: -2.710
local terms energy: -319.901352
where:
bonds (distance) C4'-P energy: -84.489
bonds (distance) P-C4' energy: -75.644
flat angles C4'-P-C4' energy: -75.075
flat angles P-C4'-P energy: -37.395
tors. eta vs tors. theta energy: -47.298
Dist. restrs. and SS energy: 72.745 (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: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -747.636448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.636448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.584270 (E_RNA)
where:
Base-Base interactions energy: -481.129
where: short stacking energy: -207.044
Base-Backbone interact. energy: -0.378
local terms energy: -327.076792
where:
bonds (distance) C4'-P energy: -82.127
bonds (distance) P-C4' energy: -80.506
flat angles C4'-P-C4' energy: -66.649
flat angles P-C4'-P energy: -44.252
tors. eta vs tors. theta energy: -53.544
Dist. restrs. and SS energy: 60.948 (S_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: -651.237189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.237189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.312620 (E_RNA)
where:
Base-Base interactions energy: -458.003
where: short stacking energy: -204.424
Base-Backbone interact. energy: -2.041
local terms energy: -318.268416
where:
bonds (distance) C4'-P energy: -78.409
bonds (distance) P-C4' energy: -70.852
flat angles C4'-P-C4' energy: -68.421
flat angles P-C4'-P energy: -51.288
tors. eta vs tors. theta energy: -49.298
Dist. restrs. and SS energy: 127.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -733.644750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.644750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.399492 (E_RNA)
where:
Base-Base interactions energy: -447.631
where: short stacking energy: -166.947
Base-Backbone interact. energy: -2.612
local terms energy: -305.156178
where:
bonds (distance) C4'-P energy: -63.772
bonds (distance) P-C4' energy: -68.266
flat angles C4'-P-C4' energy: -79.064
flat angles P-C4'-P energy: -54.852
tors. eta vs tors. theta energy: -39.203
Dist. restrs. and SS energy: 21.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -662.629522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.629522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.951171 (E_RNA)
where:
Base-Base interactions energy: -405.770
where: short stacking energy: -186.510
Base-Backbone interact. energy: -0.427
local terms energy: -272.754339
where:
bonds (distance) C4'-P energy: -65.934
bonds (distance) P-C4' energy: -71.190
flat angles C4'-P-C4' energy: -64.185
flat angles P-C4'-P energy: -31.309
tors. eta vs tors. theta energy: -40.137
Dist. restrs. and SS energy: 16.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -630.943185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.943185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.628405 (E_RNA)
where:
Base-Base interactions energy: -380.570
where: short stacking energy: -170.465
Base-Backbone interact. energy: -0.848
local terms energy: -276.210680
where:
bonds (distance) C4'-P energy: -70.865
bonds (distance) P-C4' energy: -68.375
flat angles C4'-P-C4' energy: -54.706
flat angles P-C4'-P energy: -44.863
tors. eta vs tors. theta energy: -37.401
Dist. restrs. and SS energy: 26.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -569.734135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.734135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.546146 (E_RNA)
where:
Base-Base interactions energy: -336.008
where: short stacking energy: -136.064
Base-Backbone interact. energy: -3.666
local terms energy: -269.872456
where:
bonds (distance) C4'-P energy: -69.209
bonds (distance) P-C4' energy: -78.066
flat angles C4'-P-C4' energy: -66.130
flat angles P-C4'-P energy: -42.283
tors. eta vs tors. theta energy: -14.184
Dist. restrs. and SS energy: 39.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -491.223790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.223790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.970322 (E_RNA)
where:
Base-Base interactions energy: -293.029
where: short stacking energy: -144.761
Base-Backbone interact. energy: 1.211
local terms energy: -233.152437
where:
bonds (distance) C4'-P energy: -53.639
bonds (distance) P-C4' energy: -57.975
flat angles C4'-P-C4' energy: -50.841
flat angles P-C4'-P energy: -46.201
tors. eta vs tors. theta energy: -24.496
Dist. restrs. and SS energy: 33.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -446.679506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.679506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.409234 (E_RNA)
where:
Base-Base interactions energy: -271.068
where: short stacking energy: -124.528
Base-Backbone interact. energy: -2.107
local terms energy: -223.233745
where:
bonds (distance) C4'-P energy: -48.605
bonds (distance) P-C4' energy: -67.753
flat angles C4'-P-C4' energy: -54.090
flat angles P-C4'-P energy: -32.699
tors. eta vs tors. theta energy: -20.087
Dist. restrs. and SS energy: 49.730 (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: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -485.683692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.683692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.782471 (E_RNA)
where:
Base-Base interactions energy: -301.060
where: short stacking energy: -126.120
Base-Backbone interact. energy: -1.440
local terms energy: -206.283012
where:
bonds (distance) C4'-P energy: -63.654
bonds (distance) P-C4' energy: -55.654
flat angles C4'-P-C4' energy: -42.385
flat angles P-C4'-P energy: -29.218
tors. eta vs tors. theta energy: -15.372
Dist. restrs. and SS energy: 23.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -853.469836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.469836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.077014 (E_RNA)
where:
Base-Base interactions energy: -544.526
where: short stacking energy: -244.120
Base-Backbone interact. energy: 1.345
local terms energy: -353.895598
where:
bonds (distance) C4'-P energy: -77.531
bonds (distance) P-C4' energy: -79.801
flat angles C4'-P-C4' energy: -68.101
flat angles P-C4'-P energy: -59.008
tors. eta vs tors. theta energy: -69.455
Dist. restrs. and SS energy: 43.607 (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: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -822.413343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.413343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.213031 (E_RNA)
where:
Base-Base interactions energy: -536.016
where: short stacking energy: -209.998
Base-Backbone interact. energy: -1.231
local terms energy: -331.966272
where:
bonds (distance) C4'-P energy: -71.401
bonds (distance) P-C4' energy: -75.203
flat angles C4'-P-C4' energy: -81.059
flat angles P-C4'-P energy: -54.057
tors. eta vs tors. theta energy: -50.247
Dist. restrs. and SS energy: 46.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -782.158440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.158440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.555918 (E_RNA)
where:
Base-Base interactions energy: -543.025
where: short stacking energy: -224.355
Base-Backbone interact. energy: 0.886
local terms energy: -321.416874
where:
bonds (distance) C4'-P energy: -64.869
bonds (distance) P-C4' energy: -74.077
flat angles C4'-P-C4' energy: -68.802
flat angles P-C4'-P energy: -51.072
tors. eta vs tors. theta energy: -62.597
Dist. restrs. and SS energy: 81.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -887.862569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.862569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.617668 (E_RNA)
where:
Base-Base interactions energy: -573.313
where: short stacking energy: -246.811
Base-Backbone interact. energy: 1.832
local terms energy: -333.136951
where:
bonds (distance) C4'-P energy: -76.938
bonds (distance) P-C4' energy: -77.682
flat angles C4'-P-C4' energy: -79.695
flat angles P-C4'-P energy: -31.381
tors. eta vs tors. theta energy: -67.441
Dist. restrs. and SS energy: 16.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -817.551221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.551221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.305800 (E_RNA)
where:
Base-Base interactions energy: -505.851
where: short stacking energy: -224.979
Base-Backbone interact. energy: 0.552
local terms energy: -319.007702
where:
bonds (distance) C4'-P energy: -64.651
bonds (distance) P-C4' energy: -80.158
flat angles C4'-P-C4' energy: -76.466
flat angles P-C4'-P energy: -32.194
tors. eta vs tors. theta energy: -65.539
Dist. restrs. and SS energy: 6.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -674.765422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.765422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.491672 (E_RNA)
where:
Base-Base interactions energy: -437.859
where: short stacking energy: -171.983
Base-Backbone interact. energy: 1.592
local terms energy: -265.223956
where:
bonds (distance) C4'-P energy: -61.169
bonds (distance) P-C4' energy: -71.670
flat angles C4'-P-C4' energy: -69.506
flat angles P-C4'-P energy: -41.189
tors. eta vs tors. theta energy: -21.690
Dist. restrs. and SS energy: 26.726 (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: 3
Temperature: 1.200000
Total energy: -707.564851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.564851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.914116 (E_RNA)
where:
Base-Base interactions energy: -446.683
where: short stacking energy: -170.586
Base-Backbone interact. energy: 0.707
local terms energy: -280.938344
where:
bonds (distance) C4'-P energy: -67.083
bonds (distance) P-C4' energy: -64.017
flat angles C4'-P-C4' energy: -62.077
flat angles P-C4'-P energy: -44.924
tors. eta vs tors. theta energy: -42.838
Dist. restrs. and SS energy: 19.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -606.612678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.612678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.837074 (E_RNA)
where:
Base-Base interactions energy: -392.783
where: short stacking energy: -148.952
Base-Backbone interact. energy: -2.576
local terms energy: -233.477169
where:
bonds (distance) C4'-P energy: -57.377
bonds (distance) P-C4' energy: -63.645
flat angles C4'-P-C4' energy: -57.272
flat angles P-C4'-P energy: -35.600
tors. eta vs tors. theta energy: -19.582
Dist. restrs. and SS energy: 22.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -548.153743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.153743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.022784 (E_RNA)
where:
Base-Base interactions energy: -336.413
where: short stacking energy: -149.767
Base-Backbone interact. energy: -0.851
local terms energy: -233.758984
where:
bonds (distance) C4'-P energy: -63.976
bonds (distance) P-C4' energy: -60.147
flat angles C4'-P-C4' energy: -54.306
flat angles P-C4'-P energy: -29.341
tors. eta vs tors. theta energy: -25.988
Dist. restrs. and SS energy: 22.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -595.323409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.323409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.760790 (E_RNA)
where:
Base-Base interactions energy: -361.517
where: short stacking energy: -145.286
Base-Backbone interact. energy: -2.866
local terms energy: -251.378052
where:
bonds (distance) C4'-P energy: -66.584
bonds (distance) P-C4' energy: -69.792
flat angles C4'-P-C4' energy: -48.971
flat angles P-C4'-P energy: -36.859
tors. eta vs tors. theta energy: -29.172
Dist. restrs. and SS energy: 20.437 (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: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -885.447176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.447176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.813880 (E_RNA)
where:
Base-Base interactions energy: -591.661
where: short stacking energy: -244.518
Base-Backbone interact. energy: 1.731
local terms energy: -329.883484
where:
bonds (distance) C4'-P energy: -73.696
bonds (distance) P-C4' energy: -73.775
flat angles C4'-P-C4' energy: -75.943
flat angles P-C4'-P energy: -46.464
tors. eta vs tors. theta energy: -60.007
Dist. restrs. and SS energy: 34.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -854.501770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.501770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.336015 (E_RNA)
where:
Base-Base interactions energy: -561.869
where: short stacking energy: -207.528
Base-Backbone interact. energy: -0.531
local terms energy: -323.936155
where:
bonds (distance) C4'-P energy: -74.127
bonds (distance) P-C4' energy: -76.949
flat angles C4'-P-C4' energy: -77.113
flat angles P-C4'-P energy: -40.362
tors. eta vs tors. theta energy: -55.386
Dist. restrs. and SS energy: 31.834 (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: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -809.071584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.071584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.646186 (E_RNA)
where:
Base-Base interactions energy: -539.218
where: short stacking energy: -240.968
Base-Backbone interact. energy: -1.606
local terms energy: -338.822503
where:
bonds (distance) C4'-P energy: -73.864
bonds (distance) P-C4' energy: -81.552
flat angles C4'-P-C4' energy: -73.799
flat angles P-C4'-P energy: -46.881
tors. eta vs tors. theta energy: -62.726
Dist. restrs. and SS energy: 70.575 (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: 4
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -894.580313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.580313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.727674 (E_RNA)
where:
Base-Base interactions energy: -592.375
where: short stacking energy: -229.623
Base-Backbone interact. energy: -0.502
local terms energy: -315.851048
where:
bonds (distance) C4'-P energy: -64.490
bonds (distance) P-C4' energy: -70.093
flat angles C4'-P-C4' energy: -73.677
flat angles P-C4'-P energy: -39.456
tors. eta vs tors. theta energy: -68.134
Dist. restrs. and SS energy: 14.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -861.599337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.599337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.178937 (E_RNA)
where:
Base-Base interactions energy: -575.137
where: short stacking energy: -235.741
Base-Backbone interact. energy: -0.653
local terms energy: -291.389567
where:
bonds (distance) C4'-P energy: -68.208
bonds (distance) P-C4' energy: -52.892
flat angles C4'-P-C4' energy: -61.800
flat angles P-C4'-P energy: -33.335
tors. eta vs tors. theta energy: -75.155
Dist. restrs. and SS energy: 5.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -676.857051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.857051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.176327 (E_RNA)
where:
Base-Base interactions energy: -417.152
where: short stacking energy: -181.234
Base-Backbone interact. energy: -0.371
local terms energy: -286.654124
where:
bonds (distance) C4'-P energy: -71.379
bonds (distance) P-C4' energy: -59.590
flat angles C4'-P-C4' energy: -77.212
flat angles P-C4'-P energy: -34.632
tors. eta vs tors. theta energy: -43.842
Dist. restrs. and SS energy: 27.319 (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: 4
Temperature: 1.200000
Total energy: -709.068956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.068956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.355993 (E_RNA)
where:
Base-Base interactions energy: -449.365
where: short stacking energy: -193.291
Base-Backbone interact. energy: 1.434
local terms energy: -275.424856
where:
bonds (distance) C4'-P energy: -62.653
bonds (distance) P-C4' energy: -71.671
flat angles C4'-P-C4' energy: -58.637
flat angles P-C4'-P energy: -42.646
tors. eta vs tors. theta energy: -39.818
Dist. restrs. and SS energy: 14.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -690.622920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.622920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.382741 (E_RNA)
where:
Base-Base interactions energy: -422.467
where: short stacking energy: -184.307
Base-Backbone interact. energy: -0.484
local terms energy: -284.431019
where:
bonds (distance) C4'-P energy: -76.178
bonds (distance) P-C4' energy: -64.703
flat angles C4'-P-C4' energy: -64.723
flat angles P-C4'-P energy: -32.845
tors. eta vs tors. theta energy: -45.982
Dist. restrs. and SS energy: 16.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -723.861689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.861689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.666005 (E_RNA)
where:
Base-Base interactions energy: -462.946
where: short stacking energy: -177.891
Base-Backbone interact. energy: -1.643
local terms energy: -271.077872
where:
bonds (distance) C4'-P energy: -56.304
bonds (distance) P-C4' energy: -66.363
flat angles C4'-P-C4' energy: -58.091
flat angles P-C4'-P energy: -37.978
tors. eta vs tors. theta energy: -52.342
Dist. restrs. and SS energy: 11.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -561.769213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.769213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.440512 (E_RNA)
where:
Base-Base interactions energy: -325.753
where: short stacking energy: -135.750
Base-Backbone interact. energy: 2.263
local terms energy: -264.950074
where:
bonds (distance) C4'-P energy: -61.410
bonds (distance) P-C4' energy: -75.005
flat angles C4'-P-C4' energy: -69.195
flat angles P-C4'-P energy: -40.259
tors. eta vs tors. theta energy: -19.082
Dist. restrs. and SS energy: 26.671 (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: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -947.261480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.261480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.173161 (E_RNA)
where:
Base-Base interactions energy: -611.252
where: short stacking energy: -263.673
Base-Backbone interact. energy: 1.955
local terms energy: -370.876548
where:
bonds (distance) C4'-P energy: -79.545
bonds (distance) P-C4' energy: -78.328
flat angles C4'-P-C4' energy: -86.089
flat angles P-C4'-P energy: -51.906
tors. eta vs tors. theta energy: -75.009
Dist. restrs. and SS energy: 32.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -885.787973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.787973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.927926 (E_RNA)
where:
Base-Base interactions energy: -560.879
where: short stacking energy: -227.561
Base-Backbone interact. energy: -0.762
local terms energy: -350.287124
where:
bonds (distance) C4'-P energy: -82.291
bonds (distance) P-C4' energy: -81.151
flat angles C4'-P-C4' energy: -71.496
flat angles P-C4'-P energy: -48.285
tors. eta vs tors. theta energy: -67.064
Dist. restrs. and SS energy: 26.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -851.811163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.811163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.771932 (E_RNA)
where:
Base-Base interactions energy: -560.568
where: short stacking energy: -225.886
Base-Backbone interact. energy: -1.725
local terms energy: -345.478751
where:
bonds (distance) C4'-P energy: -76.068
bonds (distance) P-C4' energy: -85.238
flat angles C4'-P-C4' energy: -78.686
flat angles P-C4'-P energy: -38.194
tors. eta vs tors. theta energy: -67.293
Dist. restrs. and SS energy: 55.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -901.073612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.073612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.112343 (E_RNA)
where:
Base-Base interactions energy: -570.416
where: short stacking energy: -240.047
Base-Backbone interact. energy: 1.820
local terms energy: -336.516680
where:
bonds (distance) C4'-P energy: -73.950
bonds (distance) P-C4' energy: -80.179
flat angles C4'-P-C4' energy: -82.006
flat angles P-C4'-P energy: -40.645
tors. eta vs tors. theta energy: -59.738
Dist. restrs. and SS energy: 4.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -862.463044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.463044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.434199 (E_RNA)
where:
Base-Base interactions energy: -542.518
where: short stacking energy: -247.752
Base-Backbone interact. energy: -1.203
local terms energy: -337.713128
where:
bonds (distance) C4'-P energy: -64.747
bonds (distance) P-C4' energy: -80.607
flat angles C4'-P-C4' energy: -71.352
flat angles P-C4'-P energy: -53.251
tors. eta vs tors. theta energy: -67.757
Dist. restrs. and SS energy: 18.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -786.402031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.402031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.579594 (E_RNA)
where:
Base-Base interactions energy: -505.884
where: short stacking energy: -203.728
Base-Backbone interact. energy: 0.563
local terms energy: -297.259002
where:
bonds (distance) C4'-P energy: -62.281
bonds (distance) P-C4' energy: -77.608
flat angles C4'-P-C4' energy: -71.553
flat angles P-C4'-P energy: -40.747
tors. eta vs tors. theta energy: -45.070
Dist. restrs. and SS energy: 16.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -685.190908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.190908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.858723 (E_RNA)
where:
Base-Base interactions energy: -447.216
where: short stacking energy: -170.327
Base-Backbone interact. energy: 0.934
local terms energy: -273.576641
where:
bonds (distance) C4'-P energy: -65.739
bonds (distance) P-C4' energy: -75.547
flat angles C4'-P-C4' energy: -67.722
flat angles P-C4'-P energy: -23.833
tors. eta vs tors. theta energy: -40.736
Dist. restrs. and SS energy: 34.668 (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: 6
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -743.009628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.009628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.380814 (E_RNA)
where:
Base-Base interactions energy: -474.609
where: short stacking energy: -178.028
Base-Backbone interact. energy: -0.229
local terms energy: -292.543111
where:
bonds (distance) C4'-P energy: -68.964
bonds (distance) P-C4' energy: -67.675
flat angles C4'-P-C4' energy: -74.866
flat angles P-C4'-P energy: -41.375
tors. eta vs tors. theta energy: -39.664
Dist. restrs. and SS energy: 24.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -716.479271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.479271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.099567 (E_RNA)
where:
Base-Base interactions energy: -459.463
where: short stacking energy: -195.954
Base-Backbone interact. energy: 0.490
local terms energy: -268.126707
where:
bonds (distance) C4'-P energy: -58.625
bonds (distance) P-C4' energy: -60.370
flat angles C4'-P-C4' energy: -55.957
flat angles P-C4'-P energy: -43.192
tors. eta vs tors. theta energy: -49.982
Dist. restrs. and SS energy: 10.620 (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: 9
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -685.160160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.160160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.457984 (E_RNA)
where:
Base-Base interactions energy: -430.614
where: short stacking energy: -177.645
Base-Backbone interact. energy: -1.278
local terms energy: -267.565673
where:
bonds (distance) C4'-P energy: -74.272
bonds (distance) P-C4' energy: -50.618
flat angles C4'-P-C4' energy: -57.019
flat angles P-C4'-P energy: -26.029
tors. eta vs tors. theta energy: -59.628
Dist. restrs. and SS energy: 14.298 (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: 1
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -963.381859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.381859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.703428 (E_RNA)
where:
Base-Base interactions energy: -654.115
where: short stacking energy: -275.959
Base-Backbone interact. energy: 0.292
local terms energy: -348.880916
where:
bonds (distance) C4'-P energy: -72.439
bonds (distance) P-C4' energy: -72.112
flat angles C4'-P-C4' energy: -77.273
flat angles P-C4'-P energy: -49.528
tors. eta vs tors. theta energy: -77.530
Dist. restrs. and SS energy: 39.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -918.827557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.827557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.613482 (E_RNA)
where:
Base-Base interactions energy: -573.653
where: short stacking energy: -255.838
Base-Backbone interact. energy: 1.706
local terms energy: -361.666335
where:
bonds (distance) C4'-P energy: -77.345
bonds (distance) P-C4' energy: -87.664
flat angles C4'-P-C4' energy: -68.549
flat angles P-C4'-P energy: -54.273
tors. eta vs tors. theta energy: -73.835
Dist. restrs. and SS energy: 14.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -1026.611350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.611350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.047331 (E_RNA)
where:
Base-Base interactions energy: -670.256
where: short stacking energy: -263.766
Base-Backbone interact. energy: -1.118
local terms energy: -357.673404
where:
bonds (distance) C4'-P energy: -64.779
bonds (distance) P-C4' energy: -78.855
flat angles C4'-P-C4' energy: -71.592
flat angles P-C4'-P energy: -58.475
tors. eta vs tors. theta energy: -83.973
Dist. restrs. and SS energy: 2.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -805.715035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.715035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.711144 (E_RNA)
where:
Base-Base interactions energy: -530.106
where: short stacking energy: -225.037
Base-Backbone interact. energy: -0.740
local terms energy: -325.865362
where:
bonds (distance) C4'-P energy: -69.298
bonds (distance) P-C4' energy: -78.426
flat angles C4'-P-C4' energy: -60.124
flat angles P-C4'-P energy: -48.675
tors. eta vs tors. theta energy: -69.341
Dist. restrs. and SS energy: 50.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -859.184249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.184249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.998766 (E_RNA)
where:
Base-Base interactions energy: -536.680
where: short stacking energy: -203.547
Base-Backbone interact. energy: -0.381
local terms energy: -337.937686
where:
bonds (distance) C4'-P energy: -83.516
bonds (distance) P-C4' energy: -72.123
flat angles C4'-P-C4' energy: -78.403
flat angles P-C4'-P energy: -50.784
tors. eta vs tors. theta energy: -53.113
Dist. restrs. and SS energy: 15.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -777.849625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.849625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.702335 (E_RNA)
where:
Base-Base interactions energy: -512.946
where: short stacking energy: -206.046
Base-Backbone interact. energy: -0.986
local terms energy: -275.770937
where:
bonds (distance) C4'-P energy: -68.412
bonds (distance) P-C4' energy: -64.964
flat angles C4'-P-C4' energy: -70.938
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -47.478
Dist. restrs. and SS energy: 11.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -768.724317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.724317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.501839 (E_RNA)
where:
Base-Base interactions energy: -495.007
where: short stacking energy: -192.831
Base-Backbone interact. energy: 0.235
local terms energy: -293.730170
where:
bonds (distance) C4'-P energy: -66.998
bonds (distance) P-C4' energy: -73.737
flat angles C4'-P-C4' energy: -65.212
flat angles P-C4'-P energy: -45.845
tors. eta vs tors. theta energy: -41.939
Dist. restrs. and SS energy: 19.778 (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: 7
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -684.594323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.594323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.488149 (E_RNA)
where:
Base-Base interactions energy: -432.927
where: short stacking energy: -159.846
Base-Backbone interact. energy: -0.777
local terms energy: -282.784394
where:
bonds (distance) C4'-P energy: -65.856
bonds (distance) P-C4' energy: -73.173
flat angles C4'-P-C4' energy: -62.243
flat angles P-C4'-P energy: -33.270
tors. eta vs tors. theta energy: -48.243
Dist. restrs. and SS energy: 31.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -713.702159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.702159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.668823 (E_RNA)
where:
Base-Base interactions energy: -463.681
where: short stacking energy: -186.859
Base-Backbone interact. energy: -1.643
local terms energy: -270.344816
where:
bonds (distance) C4'-P energy: -62.502
bonds (distance) P-C4' energy: -56.674
flat angles C4'-P-C4' energy: -69.357
flat angles P-C4'-P energy: -36.866
tors. eta vs tors. theta energy: -44.946
Dist. restrs. and SS energy: 21.967 (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: 9
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -644.142911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.142911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.430598 (E_RNA)
where:
Base-Base interactions energy: -415.224
where: short stacking energy: -148.414
Base-Backbone interact. energy: -0.351
local terms energy: -248.854942
where:
bonds (distance) C4'-P energy: -53.725
bonds (distance) P-C4' energy: -60.915
flat angles C4'-P-C4' energy: -63.779
flat angles P-C4'-P energy: -34.540
tors. eta vs tors. theta energy: -35.896
Dist. restrs. and SS energy: 20.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -986.551513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.551513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.976945 (E_RNA)
where:
Base-Base interactions energy: -678.053
where: short stacking energy: -276.498
Base-Backbone interact. energy: 0.316
local terms energy: -339.239601
where:
bonds (distance) C4'-P energy: -67.000
bonds (distance) P-C4' energy: -77.026
flat angles C4'-P-C4' energy: -75.590
flat angles P-C4'-P energy: -37.668
tors. eta vs tors. theta energy: -81.955
Dist. restrs. and SS energy: 30.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -1090.523872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.523872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.818041 (E_RNA)
where:
Base-Base interactions energy: -721.667
where: short stacking energy: -284.476
Base-Backbone interact. energy: -1.073
local terms energy: -369.077807
where:
bonds (distance) C4'-P energy: -70.356
bonds (distance) P-C4' energy: -73.749
flat angles C4'-P-C4' energy: -79.713
flat angles P-C4'-P energy: -51.586
tors. eta vs tors. theta energy: -93.674
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -918.925907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.925907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.942940 (E_RNA)
where:
Base-Base interactions energy: -605.064
where: short stacking energy: -237.354
Base-Backbone interact. energy: 0.602
local terms energy: -333.480671
where:
bonds (distance) C4'-P energy: -59.892
bonds (distance) P-C4' energy: -76.105
flat angles C4'-P-C4' energy: -81.571
flat angles P-C4'-P energy: -42.267
tors. eta vs tors. theta energy: -73.646
Dist. restrs. and SS energy: 19.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -926.119133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.119133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.677582 (E_RNA)
where:
Base-Base interactions energy: -606.101
where: short stacking energy: -228.281
Base-Backbone interact. energy: -3.233
local terms energy: -332.342899
where:
bonds (distance) C4'-P energy: -60.210
bonds (distance) P-C4' energy: -83.915
flat angles C4'-P-C4' energy: -86.126
flat angles P-C4'-P energy: -34.140
tors. eta vs tors. theta energy: -67.952
Dist. restrs. and SS energy: 15.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -781.789989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.789989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.238394 (E_RNA)
where:
Base-Base interactions energy: -513.423
where: short stacking energy: -213.467
Base-Backbone interact. energy: -1.791
local terms energy: -314.025230
where:
bonds (distance) C4'-P energy: -65.916
bonds (distance) P-C4' energy: -69.799
flat angles C4'-P-C4' energy: -75.304
flat angles P-C4'-P energy: -41.075
tors. eta vs tors. theta energy: -61.931
Dist. restrs. and SS energy: 47.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -794.346764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.346764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.581855 (E_RNA)
where:
Base-Base interactions energy: -525.191
where: short stacking energy: -208.082
Base-Backbone interact. energy: -0.471
local terms energy: -287.919166
where:
bonds (distance) C4'-P energy: -56.596
bonds (distance) P-C4' energy: -78.372
flat angles C4'-P-C4' energy: -68.289
flat angles P-C4'-P energy: -40.949
tors. eta vs tors. theta energy: -43.713
Dist. restrs. and SS energy: 19.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -808.766063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.766063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.677325 (E_RNA)
where:
Base-Base interactions energy: -518.309
where: short stacking energy: -206.073
Base-Backbone interact. energy: -2.030
local terms energy: -300.338743
where:
bonds (distance) C4'-P energy: -66.414
bonds (distance) P-C4' energy: -68.711
flat angles C4'-P-C4' energy: -70.751
flat angles P-C4'-P energy: -44.471
tors. eta vs tors. theta energy: -49.992
Dist. restrs. and SS energy: 11.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -872.050435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.050435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.427127 (E_RNA)
where:
Base-Base interactions energy: -570.151
where: short stacking energy: -214.632
Base-Backbone interact. energy: -0.831
local terms energy: -308.444724
where:
bonds (distance) C4'-P energy: -63.949
bonds (distance) P-C4' energy: -68.543
flat angles C4'-P-C4' energy: -66.646
flat angles P-C4'-P energy: -47.711
tors. eta vs tors. theta energy: -61.597
Dist. restrs. and SS energy: 7.377 (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: 7
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -637.710361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.710361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.681647 (E_RNA)
where:
Base-Base interactions energy: -383.812
where: short stacking energy: -160.026
Base-Backbone interact. energy: 1.544
local terms energy: -270.413524
where:
bonds (distance) C4'-P energy: -74.571
bonds (distance) P-C4' energy: -63.200
flat angles C4'-P-C4' energy: -59.268
flat angles P-C4'-P energy: -33.479
tors. eta vs tors. theta energy: -39.896
Dist. restrs. and SS energy: 14.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -594.546638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.546638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.798732 (E_RNA)
where:
Base-Base interactions energy: -375.622
where: short stacking energy: -157.514
Base-Backbone interact. energy: -1.692
local terms energy: -247.484610
where:
bonds (distance) C4'-P energy: -55.718
bonds (distance) P-C4' energy: -57.600
flat angles C4'-P-C4' energy: -68.462
flat angles P-C4'-P energy: -30.357
tors. eta vs tors. theta energy: -35.347
Dist. restrs. and SS energy: 30.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1166.714029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.714029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.818644 (E_RNA)
where:
Base-Base interactions energy: -758.014
where: short stacking energy: -320.237
Base-Backbone interact. energy: -1.562
local terms energy: -413.243171
where:
bonds (distance) C4'-P energy: -86.103
bonds (distance) P-C4' energy: -81.205
flat angles C4'-P-C4' energy: -80.172
flat angles P-C4'-P energy: -60.533
tors. eta vs tors. theta energy: -105.229
Dist. restrs. and SS energy: 6.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -987.672648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.672648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.944044 (E_RNA)
where:
Base-Base interactions energy: -655.910
where: short stacking energy: -260.830
Base-Backbone interact. energy: 0.856
local terms energy: -361.890066
where:
bonds (distance) C4'-P energy: -77.981
bonds (distance) P-C4' energy: -82.410
flat angles C4'-P-C4' energy: -80.753
flat angles P-C4'-P energy: -49.069
tors. eta vs tors. theta energy: -71.677
Dist. restrs. and SS energy: 29.271 (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: 4
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -1015.560216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.560216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.860490 (E_RNA)
where:
Base-Base interactions energy: -669.897
where: short stacking energy: -267.024
Base-Backbone interact. energy: -0.575
local terms energy: -360.388129
where:
bonds (distance) C4'-P energy: -66.713
bonds (distance) P-C4' energy: -81.889
flat angles C4'-P-C4' energy: -68.941
flat angles P-C4'-P energy: -57.446
tors. eta vs tors. theta energy: -85.399
Dist. restrs. and SS energy: 15.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -890.474633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.474633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.709634 (E_RNA)
where:
Base-Base interactions energy: -598.104
where: short stacking energy: -244.484
Base-Backbone interact. energy: 6.785
local terms energy: -317.391151
where:
bonds (distance) C4'-P energy: -76.431
bonds (distance) P-C4' energy: -60.644
flat angles C4'-P-C4' energy: -64.710
flat angles P-C4'-P energy: -57.706
tors. eta vs tors. theta energy: -57.900
Dist. restrs. and SS energy: 18.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -866.634596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.634596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.174170 (E_RNA)
where:
Base-Base interactions energy: -571.405
where: short stacking energy: -227.692
Base-Backbone interact. energy: 0.028
local terms energy: -311.797747
where:
bonds (distance) C4'-P energy: -67.799
bonds (distance) P-C4' energy: -72.223
flat angles C4'-P-C4' energy: -73.901
flat angles P-C4'-P energy: -36.027
tors. eta vs tors. theta energy: -61.849
Dist. restrs. and SS energy: 16.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -776.733415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.733415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.368981 (E_RNA)
where:
Base-Base interactions energy: -496.162
where: short stacking energy: -215.693
Base-Backbone interact. energy: -1.065
local terms energy: -319.142296
where:
bonds (distance) C4'-P energy: -66.144
bonds (distance) P-C4' energy: -81.847
flat angles C4'-P-C4' energy: -67.839
flat angles P-C4'-P energy: -42.563
tors. eta vs tors. theta energy: -60.750
Dist. restrs. and SS energy: 39.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -822.395442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.395442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.711858 (E_RNA)
where:
Base-Base interactions energy: -527.390
where: short stacking energy: -200.903
Base-Backbone interact. energy: -2.124
local terms energy: -300.198446
where:
bonds (distance) C4'-P energy: -63.890
bonds (distance) P-C4' energy: -68.308
flat angles C4'-P-C4' energy: -58.517
flat angles P-C4'-P energy: -48.207
tors. eta vs tors. theta energy: -61.277
Dist. restrs. and SS energy: 7.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -802.557909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.557909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.064905 (E_RNA)
where:
Base-Base interactions energy: -515.482
where: short stacking energy: -187.497
Base-Backbone interact. energy: 0.564
local terms energy: -296.147015
where:
bonds (distance) C4'-P energy: -70.018
bonds (distance) P-C4' energy: -77.134
flat angles C4'-P-C4' energy: -59.335
flat angles P-C4'-P energy: -42.302
tors. eta vs tors. theta energy: -47.358
Dist. restrs. and SS energy: 8.507 (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: 7
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -679.471235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.471235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.935290 (E_RNA)
where:
Base-Base interactions energy: -433.091
where: short stacking energy: -164.666
Base-Backbone interact. energy: -2.119
local terms energy: -255.724766
where:
bonds (distance) C4'-P energy: -58.841
bonds (distance) P-C4' energy: -63.863
flat angles C4'-P-C4' energy: -63.965
flat angles P-C4'-P energy: -28.785
tors. eta vs tors. theta energy: -40.271
Dist. restrs. and SS energy: 11.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -655.875386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.875386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.449779 (E_RNA)
where:
Base-Base interactions energy: -423.871
where: short stacking energy: -159.087
Base-Backbone interact. energy: 1.125
local terms energy: -252.703773
where:
bonds (distance) C4'-P energy: -63.965
bonds (distance) P-C4' energy: -69.750
flat angles C4'-P-C4' energy: -43.132
flat angles P-C4'-P energy: -33.994
tors. eta vs tors. theta energy: -41.863
Dist. restrs. and SS energy: 19.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1188.450919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.450919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.935045 (E_RNA)
where:
Base-Base interactions energy: -784.646
where: short stacking energy: -341.880
Base-Backbone interact. energy: -1.674
local terms energy: -408.615423
where:
bonds (distance) C4'-P energy: -75.697
bonds (distance) P-C4' energy: -84.473
flat angles C4'-P-C4' energy: -89.052
flat angles P-C4'-P energy: -44.717
tors. eta vs tors. theta energy: -114.677
Dist. restrs. and SS energy: 6.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -1080.252696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.252696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.862681 (E_RNA)
where:
Base-Base interactions energy: -710.594
where: short stacking energy: -299.324
Base-Backbone interact. energy: -1.114
local terms energy: -386.154370
where:
bonds (distance) C4'-P energy: -73.827
bonds (distance) P-C4' energy: -79.542
flat angles C4'-P-C4' energy: -85.838
flat angles P-C4'-P energy: -58.089
tors. eta vs tors. theta energy: -88.858
Dist. restrs. and SS energy: 17.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -940.466317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.466317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.669129 (E_RNA)
where:
Base-Base interactions energy: -631.931
where: short stacking energy: -242.143
Base-Backbone interact. energy: 5.719
local terms energy: -334.456887
where:
bonds (distance) C4'-P energy: -70.566
bonds (distance) P-C4' energy: -64.942
flat angles C4'-P-C4' energy: -80.063
flat angles P-C4'-P energy: -50.869
tors. eta vs tors. theta energy: -68.017
Dist. restrs. and SS energy: 20.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -914.850639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.850639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.721750 (E_RNA)
where:
Base-Base interactions energy: -598.717
where: short stacking energy: -257.550
Base-Backbone interact. energy: -1.107
local terms energy: -327.897970
where:
bonds (distance) C4'-P energy: -78.560
bonds (distance) P-C4' energy: -64.344
flat angles C4'-P-C4' energy: -77.581
flat angles P-C4'-P energy: -39.190
tors. eta vs tors. theta energy: -68.223
Dist. restrs. and SS energy: 12.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -816.195303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.195303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.775715 (E_RNA)
where:
Base-Base interactions energy: -532.348
where: short stacking energy: -233.414
Base-Backbone interact. energy: -0.241
local terms energy: -307.186742
where:
bonds (distance) C4'-P energy: -70.175
bonds (distance) P-C4' energy: -61.570
flat angles C4'-P-C4' energy: -68.231
flat angles P-C4'-P energy: -48.792
tors. eta vs tors. theta energy: -58.419
Dist. restrs. and SS energy: 23.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -901.144791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.144791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.264939 (E_RNA)
where:
Base-Base interactions energy: -585.659
where: short stacking energy: -246.723
Base-Backbone interact. energy: -0.724
local terms energy: -321.882375
where:
bonds (distance) C4'-P energy: -58.512
bonds (distance) P-C4' energy: -65.158
flat angles C4'-P-C4' energy: -72.830
flat angles P-C4'-P energy: -49.956
tors. eta vs tors. theta energy: -75.426
Dist. restrs. and SS energy: 7.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -748.412940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.412940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.055474 (E_RNA)
where:
Base-Base interactions energy: -483.068
where: short stacking energy: -197.916
Base-Backbone interact. energy: 0.684
local terms energy: -275.670909
where:
bonds (distance) C4'-P energy: -55.845
bonds (distance) P-C4' energy: -61.376
flat angles C4'-P-C4' energy: -70.615
flat angles P-C4'-P energy: -35.038
tors. eta vs tors. theta energy: -52.797
Dist. restrs. and SS energy: 9.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -806.842456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.842456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.288451 (E_RNA)
where:
Base-Base interactions energy: -524.969
where: short stacking energy: -214.897
Base-Backbone interact. energy: -1.554
local terms energy: -293.765310
where:
bonds (distance) C4'-P energy: -63.363
bonds (distance) P-C4' energy: -66.635
flat angles C4'-P-C4' energy: -64.848
flat angles P-C4'-P energy: -34.440
tors. eta vs tors. theta energy: -64.479
Dist. restrs. and SS energy: 13.446 (S_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: 9
Temperature: 1.300000
Total energy: -727.770815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.770815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.902357 (E_RNA)
where:
Base-Base interactions energy: -455.667
where: short stacking energy: -186.685
Base-Backbone interact. energy: -1.998
local terms energy: -285.237222
where:
bonds (distance) C4'-P energy: -56.369
bonds (distance) P-C4' energy: -71.232
flat angles C4'-P-C4' energy: -67.077
flat angles P-C4'-P energy: -31.101
tors. eta vs tors. theta energy: -59.459
Dist. restrs. and SS energy: 15.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -674.316958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.316958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.007265 (E_RNA)
where:
Base-Base interactions energy: -429.769
where: short stacking energy: -194.514
Base-Backbone interact. energy: 2.927
local terms energy: -263.165063
where:
bonds (distance) C4'-P energy: -59.533
bonds (distance) P-C4' energy: -50.014
flat angles C4'-P-C4' energy: -72.732
flat angles P-C4'-P energy: -26.788
tors. eta vs tors. theta energy: -54.098
Dist. restrs. and SS energy: 15.690 (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: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1192.931990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.931990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.776280 (E_RNA)
where:
Base-Base interactions energy: -771.586
where: short stacking energy: -335.124
Base-Backbone interact. energy: -1.362
local terms energy: -426.828171
where:
bonds (distance) C4'-P energy: -79.779
bonds (distance) P-C4' energy: -78.990
flat angles C4'-P-C4' energy: -91.110
flat angles P-C4'-P energy: -56.286
tors. eta vs tors. theta energy: -120.664
Dist. restrs. and SS energy: 6.844 (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: 4
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -1084.926162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.926162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.838823 (E_RNA)
where:
Base-Base interactions energy: -711.445
where: short stacking energy: -290.628
Base-Backbone interact. energy: -2.534
local terms energy: -385.859967
where:
bonds (distance) C4'-P energy: -77.533
bonds (distance) P-C4' energy: -79.044
flat angles C4'-P-C4' energy: -83.748
flat angles P-C4'-P energy: -55.715
tors. eta vs tors. theta energy: -89.819
Dist. restrs. and SS energy: 14.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -957.658887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.658887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.793439 (E_RNA)
where:
Base-Base interactions energy: -636.378
where: short stacking energy: -276.664
Base-Backbone interact. energy: 1.394
local terms energy: -344.809711
where:
bonds (distance) C4'-P energy: -66.230
bonds (distance) P-C4' energy: -81.292
flat angles C4'-P-C4' energy: -82.448
flat angles P-C4'-P energy: -44.407
tors. eta vs tors. theta energy: -70.432
Dist. restrs. and SS energy: 22.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -964.103543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.103543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.659951 (E_RNA)
where:
Base-Base interactions energy: -645.115
where: short stacking energy: -278.688
Base-Backbone interact. energy: -0.118
local terms energy: -331.427247
where:
bonds (distance) C4'-P energy: -77.003
bonds (distance) P-C4' energy: -67.577
flat angles C4'-P-C4' energy: -72.518
flat angles P-C4'-P energy: -37.170
tors. eta vs tors. theta energy: -77.158
Dist. restrs. and SS energy: 12.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -963.229484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.229484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.087698 (E_RNA)
where:
Base-Base interactions energy: -626.297
where: short stacking energy: -248.991
Base-Backbone interact. energy: -0.949
local terms energy: -339.841009
where:
bonds (distance) C4'-P energy: -62.872
bonds (distance) P-C4' energy: -71.666
flat angles C4'-P-C4' energy: -75.948
flat angles P-C4'-P energy: -48.532
tors. eta vs tors. theta energy: -80.822
Dist. restrs. and SS energy: 3.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -794.746202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.746202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.414239 (E_RNA)
where:
Base-Base interactions energy: -514.329
where: short stacking energy: -231.514
Base-Backbone interact. energy: 0.830
local terms energy: -306.915724
where:
bonds (distance) C4'-P energy: -50.100
bonds (distance) P-C4' energy: -74.081
flat angles C4'-P-C4' energy: -72.978
flat angles P-C4'-P energy: -53.830
tors. eta vs tors. theta energy: -55.928
Dist. restrs. and SS energy: 25.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -859.612093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.199833 (E_RNA)
where:
Base-Base interactions energy: -542.542
where: short stacking energy: -217.955
Base-Backbone interact. energy: -0.907
local terms energy: -325.751567
where:
bonds (distance) C4'-P energy: -68.378
bonds (distance) P-C4' energy: -69.319
flat angles C4'-P-C4' energy: -80.047
flat angles P-C4'-P energy: -45.683
tors. eta vs tors. theta energy: -62.324
Dist. restrs. and SS energy: 9.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -793.512215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.512215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.097735 (E_RNA)
where:
Base-Base interactions energy: -527.863
where: short stacking energy: -213.366
Base-Backbone interact. energy: -2.455
local terms energy: -273.779176
where:
bonds (distance) C4'-P energy: -64.110
bonds (distance) P-C4' energy: -51.704
flat angles C4'-P-C4' energy: -70.014
flat angles P-C4'-P energy: -41.723
tors. eta vs tors. theta energy: -46.228
Dist. restrs. and SS energy: 10.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -739.205517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.205517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.393093 (E_RNA)
where:
Base-Base interactions energy: -483.477
where: short stacking energy: -191.261
Base-Backbone interact. energy: -0.132
local terms energy: -268.784057
where:
bonds (distance) C4'-P energy: -60.831
bonds (distance) P-C4' energy: -74.708
flat angles C4'-P-C4' energy: -56.970
flat angles P-C4'-P energy: -30.923
tors. eta vs tors. theta energy: -45.353
Dist. restrs. and SS energy: 13.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -753.707343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.707343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.549289 (E_RNA)
where:
Base-Base interactions energy: -491.727
where: short stacking energy: -197.402
Base-Backbone interact. energy: -1.103
local terms energy: -269.718913
where:
bonds (distance) C4'-P energy: -62.341
bonds (distance) P-C4' energy: -62.638
flat angles C4'-P-C4' energy: -70.067
flat angles P-C4'-P energy: -23.887
tors. eta vs tors. theta energy: -50.786
Dist. restrs. and SS energy: 8.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -1185.300310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.300310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.257357 (E_RNA)
where:
Base-Base interactions energy: -769.464
where: short stacking energy: -348.977
Base-Backbone interact. energy: -1.826
local terms energy: -418.967755
where:
bonds (distance) C4'-P energy: -84.694
bonds (distance) P-C4' energy: -72.700
flat angles C4'-P-C4' energy: -90.104
flat angles P-C4'-P energy: -59.721
tors. eta vs tors. theta energy: -111.748
Dist. restrs. and SS energy: 4.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1092.313120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.313120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.008180 (E_RNA)
where:
Base-Base interactions energy: -737.029
where: short stacking energy: -297.984
Base-Backbone interact. energy: -0.276
local terms energy: -368.703082
where:
bonds (distance) C4'-P energy: -67.700
bonds (distance) P-C4' energy: -78.989
flat angles C4'-P-C4' energy: -75.575
flat angles P-C4'-P energy: -55.142
tors. eta vs tors. theta energy: -91.297
Dist. restrs. and SS energy: 13.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -916.056381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.056381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.599250 (E_RNA)
where:
Base-Base interactions energy: -595.538
where: short stacking energy: -264.112
Base-Backbone interact. energy: -0.989
local terms energy: -335.072786
where:
bonds (distance) C4'-P energy: -74.668
bonds (distance) P-C4' energy: -70.462
flat angles C4'-P-C4' energy: -74.785
flat angles P-C4'-P energy: -47.947
tors. eta vs tors. theta energy: -67.211
Dist. restrs. and SS energy: 15.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -904.349348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.349348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.943654 (E_RNA)
where:
Base-Base interactions energy: -567.037
where: short stacking energy: -225.612
Base-Backbone interact. energy: -3.042
local terms energy: -346.864684
where:
bonds (distance) C4'-P energy: -81.269
bonds (distance) P-C4' energy: -74.349
flat angles C4'-P-C4' energy: -68.256
flat angles P-C4'-P energy: -53.370
tors. eta vs tors. theta energy: -69.621
Dist. restrs. and SS energy: 12.594 (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: 10
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -977.967147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.967147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.267874 (E_RNA)
where:
Base-Base interactions energy: -651.767
where: short stacking energy: -265.565
Base-Backbone interact. energy: -1.166
local terms energy: -335.334929
where:
bonds (distance) C4'-P energy: -74.344
bonds (distance) P-C4' energy: -68.950
flat angles C4'-P-C4' energy: -73.228
flat angles P-C4'-P energy: -47.016
tors. eta vs tors. theta energy: -71.797
Dist. restrs. and SS energy: 10.301 (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: 6
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -867.954672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.954672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.745758 (E_RNA)
where:
Base-Base interactions energy: -567.425
where: short stacking energy: -236.814
Base-Backbone interact. energy: -0.049
local terms energy: -311.271672
where:
bonds (distance) C4'-P energy: -65.901
bonds (distance) P-C4' energy: -67.081
flat angles C4'-P-C4' energy: -67.038
flat angles P-C4'-P energy: -47.559
tors. eta vs tors. theta energy: -63.693
Dist. restrs. and SS energy: 10.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -785.294327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.294327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.915469 (E_RNA)
where:
Base-Base interactions energy: -502.018
where: short stacking energy: -212.934
Base-Backbone interact. energy: -0.777
local terms energy: -301.120525
where:
bonds (distance) C4'-P energy: -59.737
bonds (distance) P-C4' energy: -73.891
flat angles C4'-P-C4' energy: -58.778
flat angles P-C4'-P energy: -49.968
tors. eta vs tors. theta energy: -58.746
Dist. restrs. and SS energy: 18.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -850.753623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.753623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.246102 (E_RNA)
where:
Base-Base interactions energy: -568.791
where: short stacking energy: -228.690
Base-Backbone interact. energy: -0.173
local terms energy: -290.281884
where:
bonds (distance) C4'-P energy: -50.615
bonds (distance) P-C4' energy: -68.112
flat angles C4'-P-C4' energy: -68.925
flat angles P-C4'-P energy: -39.384
tors. eta vs tors. theta energy: -63.247
Dist. restrs. and SS energy: 8.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -762.192085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.192085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.523268 (E_RNA)
where:
Base-Base interactions energy: -500.434
where: short stacking energy: -184.382
Base-Backbone interact. energy: 0.869
local terms energy: -271.958562
where:
bonds (distance) C4'-P energy: -65.779
bonds (distance) P-C4' energy: -55.717
flat angles C4'-P-C4' energy: -65.964
flat angles P-C4'-P energy: -40.212
tors. eta vs tors. theta energy: -44.286
Dist. restrs. and SS energy: 9.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -772.745510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.745510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.986483 (E_RNA)
where:
Base-Base interactions energy: -503.473
where: short stacking energy: -204.561
Base-Backbone interact. energy: -2.110
local terms energy: -274.402952
where:
bonds (distance) C4'-P energy: -63.604
bonds (distance) P-C4' energy: -73.431
flat angles C4'-P-C4' energy: -69.563
flat angles P-C4'-P energy: -18.072
tors. eta vs tors. theta energy: -49.733
Dist. restrs. and SS energy: 7.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1218.128892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.128892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.161304 (E_RNA)
where:
Base-Base interactions energy: -788.395
where: short stacking energy: -324.192
Base-Backbone interact. energy: -1.952
local terms energy: -429.814229
where:
bonds (distance) C4'-P energy: -75.490
bonds (distance) P-C4' energy: -86.410
flat angles C4'-P-C4' energy: -93.442
flat angles P-C4'-P energy: -62.224
tors. eta vs tors. theta energy: -112.249
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -1105.873693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.873693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.269538 (E_RNA)
where:
Base-Base interactions energy: -714.375
where: short stacking energy: -268.686
Base-Backbone interact. energy: -3.044
local terms energy: -401.849871
where:
bonds (distance) C4'-P energy: -75.508
bonds (distance) P-C4' energy: -83.853
flat angles C4'-P-C4' energy: -86.059
flat angles P-C4'-P energy: -63.102
tors. eta vs tors. theta energy: -93.329
Dist. restrs. and SS energy: 13.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -926.592082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.592082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.047005 (E_RNA)
where:
Base-Base interactions energy: -591.007
where: short stacking energy: -259.406
Base-Backbone interact. energy: 0.734
local terms energy: -349.774083
where:
bonds (distance) C4'-P energy: -77.687
bonds (distance) P-C4' energy: -80.533
flat angles C4'-P-C4' energy: -77.018
flat angles P-C4'-P energy: -41.501
tors. eta vs tors. theta energy: -73.035
Dist. restrs. and SS energy: 13.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -958.864277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.864277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.277171 (E_RNA)
where:
Base-Base interactions energy: -613.954
where: short stacking energy: -246.949
Base-Backbone interact. energy: 2.398
local terms energy: -356.720864
where:
bonds (distance) C4'-P energy: -78.983
bonds (distance) P-C4' energy: -82.063
flat angles C4'-P-C4' energy: -76.187
flat angles P-C4'-P energy: -49.026
tors. eta vs tors. theta energy: -70.461
Dist. restrs. and SS energy: 9.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -1008.000381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.000381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.774294 (E_RNA)
where:
Base-Base interactions energy: -670.965
where: short stacking energy: -260.334
Base-Backbone interact. energy: -0.770
local terms energy: -346.039937
where:
bonds (distance) C4'-P energy: -76.625
bonds (distance) P-C4' energy: -70.078
flat angles C4'-P-C4' energy: -68.336
flat angles P-C4'-P energy: -51.450
tors. eta vs tors. theta energy: -79.551
Dist. restrs. and SS energy: 9.774 (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: 6
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -894.945311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.945311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.038217 (E_RNA)
where:
Base-Base interactions energy: -576.002
where: short stacking energy: -214.827
Base-Backbone interact. energy: -1.873
local terms energy: -326.162888
where:
bonds (distance) C4'-P energy: -72.588
bonds (distance) P-C4' energy: -67.499
flat angles C4'-P-C4' energy: -84.933
flat angles P-C4'-P energy: -42.448
tors. eta vs tors. theta energy: -58.695
Dist. restrs. and SS energy: 9.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -914.562043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.562043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.952299 (E_RNA)
where:
Base-Base interactions energy: -581.692
where: short stacking energy: -228.773
Base-Backbone interact. energy: 2.342
local terms energy: -343.602534
where:
bonds (distance) C4'-P energy: -68.253
bonds (distance) P-C4' energy: -71.354
flat angles C4'-P-C4' energy: -81.425
flat angles P-C4'-P energy: -51.020
tors. eta vs tors. theta energy: -71.550
Dist. restrs. and SS energy: 8.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -729.294861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.294861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.075166 (E_RNA)
where:
Base-Base interactions energy: -466.084
where: short stacking energy: -211.383
Base-Backbone interact. energy: -0.984
local terms energy: -287.007632
where:
bonds (distance) C4'-P energy: -62.277
bonds (distance) P-C4' energy: -62.235
flat angles C4'-P-C4' energy: -66.788
flat angles P-C4'-P energy: -38.014
tors. eta vs tors. theta energy: -57.695
Dist. restrs. and SS energy: 24.780 (S_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: 12
Temperature: 1.300000
Total energy: -762.281792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.281792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.185927 (E_RNA)
where:
Base-Base interactions energy: -525.427
where: short stacking energy: -192.414
Base-Backbone interact. energy: -3.075
local terms energy: -238.683835
where:
bonds (distance) C4'-P energy: -48.183
bonds (distance) P-C4' energy: -48.946
flat angles C4'-P-C4' energy: -66.048
flat angles P-C4'-P energy: -29.801
tors. eta vs tors. theta energy: -45.705
Dist. restrs. and SS energy: 4.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -749.879232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.879232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.347596 (E_RNA)
where:
Base-Base interactions energy: -468.373
where: short stacking energy: -173.640
Base-Backbone interact. energy: 1.148
local terms energy: -297.122406
where:
bonds (distance) C4'-P energy: -74.166
bonds (distance) P-C4' energy: -69.506
flat angles C4'-P-C4' energy: -64.821
flat angles P-C4'-P energy: -40.325
tors. eta vs tors. theta energy: -48.305
Dist. restrs. and SS energy: 14.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -1236.019862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.019862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.134566 (E_RNA)
where:
Base-Base interactions energy: -820.735
where: short stacking energy: -356.030
Base-Backbone interact. energy: 1.124
local terms energy: -420.524294
where:
bonds (distance) C4'-P energy: -65.453
bonds (distance) P-C4' energy: -86.369
flat angles C4'-P-C4' energy: -87.156
flat angles P-C4'-P energy: -65.636
tors. eta vs tors. theta energy: -115.909
Dist. restrs. and SS energy: 4.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1069.295093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.295093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.570636 (E_RNA)
where:
Base-Base interactions energy: -705.470
where: short stacking energy: -287.376
Base-Backbone interact. energy: -0.106
local terms energy: -375.994058
where:
bonds (distance) C4'-P energy: -67.884
bonds (distance) P-C4' energy: -74.136
flat angles C4'-P-C4' energy: -84.464
flat angles P-C4'-P energy: -56.250
tors. eta vs tors. theta energy: -93.260
Dist. restrs. and SS energy: 12.276 (S_DIST_RNA)
chem. 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: -938.544376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.544376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.995489 (E_RNA)
where:
Base-Base interactions energy: -621.351
where: short stacking energy: -253.624
Base-Backbone interact. energy: 2.666
local terms energy: -340.311200
where:
bonds (distance) C4'-P energy: -80.766
bonds (distance) P-C4' energy: -77.852
flat angles C4'-P-C4' energy: -75.333
flat angles P-C4'-P energy: -42.712
tors. eta vs tors. theta energy: -63.650
Dist. restrs. and SS energy: 20.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -1056.531735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.531735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.185121 (E_RNA)
where:
Base-Base interactions energy: -686.306
where: short stacking energy: -287.429
Base-Backbone interact. energy: -0.630
local terms energy: -380.249464
where:
bonds (distance) C4'-P energy: -77.537
bonds (distance) P-C4' energy: -77.163
flat angles C4'-P-C4' energy: -76.944
flat angles P-C4'-P energy: -61.122
tors. eta vs tors. theta energy: -87.484
Dist. restrs. and SS energy: 10.653 (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: 8
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -898.718633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.718633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.637304 (E_RNA)
where:
Base-Base interactions energy: -591.379
where: short stacking energy: -233.104
Base-Backbone interact. energy: 2.092
local terms energy: -320.350941
where:
bonds (distance) C4'-P energy: -70.738
bonds (distance) P-C4' energy: -74.751
flat angles C4'-P-C4' energy: -64.519
flat angles P-C4'-P energy: -47.650
tors. eta vs tors. theta energy: -62.692
Dist. restrs. and SS energy: 10.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -1018.770043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.770043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.368777 (E_RNA)
where:
Base-Base interactions energy: -671.592
where: short stacking energy: -287.993
Base-Backbone interact. energy: -0.706
local terms energy: -355.070368
where:
bonds (distance) C4'-P energy: -73.255
bonds (distance) P-C4' energy: -63.498
flat angles C4'-P-C4' energy: -76.359
flat angles P-C4'-P energy: -50.791
tors. eta vs tors. theta energy: -91.167
Dist. restrs. and SS energy: 8.599 (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: 6
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -877.548925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.548925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.536786 (E_RNA)
where:
Base-Base interactions energy: -582.210
where: short stacking energy: -230.077
Base-Backbone interact. energy: -2.115
local terms energy: -304.212447
where:
bonds (distance) C4'-P energy: -62.224
bonds (distance) P-C4' energy: -67.378
flat angles C4'-P-C4' energy: -64.724
flat angles P-C4'-P energy: -36.518
tors. eta vs tors. theta energy: -73.369
Dist. restrs. and SS energy: 10.988 (S_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: 13
Temperature: 1.250000
Total energy: -880.382896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.382896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.714960 (E_RNA)
where:
Base-Base interactions energy: -571.142
where: short stacking energy: -218.562
Base-Backbone interact. energy: 0.335
local terms energy: -312.908039
where:
bonds (distance) C4'-P energy: -76.114
bonds (distance) P-C4' energy: -71.055
flat angles C4'-P-C4' energy: -59.816
flat angles P-C4'-P energy: -38.436
tors. eta vs tors. theta energy: -67.488
Dist. restrs. and SS energy: 3.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -662.317788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.317788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.686044 (E_RNA)
where:
Base-Base interactions energy: -415.805
where: short stacking energy: -151.589
Base-Backbone interact. energy: 2.190
local terms energy: -262.071117
where:
bonds (distance) C4'-P energy: -69.087
bonds (distance) P-C4' energy: -71.933
flat angles C4'-P-C4' energy: -53.405
flat angles P-C4'-P energy: -26.791
tors. eta vs tors. theta energy: -40.856
Dist. restrs. and SS energy: 13.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -719.744283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.744283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.381891 (E_RNA)
where:
Base-Base interactions energy: -473.786
where: short stacking energy: -186.711
Base-Backbone interact. energy: 3.232
local terms energy: -269.828190
where:
bonds (distance) C4'-P energy: -53.885
bonds (distance) P-C4' energy: -65.152
flat angles C4'-P-C4' energy: -62.406
flat angles P-C4'-P energy: -29.096
tors. eta vs tors. theta energy: -59.289
Dist. restrs. and SS energy: 20.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -1257.686103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.686103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.813438 (E_RNA)
where:
Base-Base interactions energy: -820.131
where: short stacking energy: -355.142
Base-Backbone interact. energy: 0.351
local terms energy: -439.033524
where:
bonds (distance) C4'-P energy: -80.205
bonds (distance) P-C4' energy: -81.680
flat angles C4'-P-C4' energy: -86.680
flat angles P-C4'-P energy: -65.358
tors. eta vs tors. theta energy: -125.111
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1108.386007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.386007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.147091 (E_RNA)
where:
Base-Base interactions energy: -721.731
where: short stacking energy: -295.055
Base-Backbone interact. energy: -0.623
local terms energy: -402.792701
where:
bonds (distance) C4'-P energy: -80.683
bonds (distance) P-C4' energy: -75.639
flat angles C4'-P-C4' energy: -89.252
flat angles P-C4'-P energy: -55.527
tors. eta vs tors. theta energy: -101.692
Dist. restrs. and SS energy: 16.761 (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: 10
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1081.653259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.653259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.564822 (E_RNA)
where:
Base-Base interactions energy: -716.995
where: short stacking energy: -303.907
Base-Backbone interact. energy: 0.668
local terms energy: -370.238005
where:
bonds (distance) C4'-P energy: -60.410
bonds (distance) P-C4' energy: -85.098
flat angles C4'-P-C4' energy: -83.325
flat angles P-C4'-P energy: -46.142
tors. eta vs tors. theta energy: -95.262
Dist. restrs. and SS energy: 4.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -917.090089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.090089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.407964 (E_RNA)
where:
Base-Base interactions energy: -621.916
where: short stacking energy: -240.755
Base-Backbone interact. energy: 1.851
local terms energy: -314.342673
where:
bonds (distance) C4'-P energy: -67.717
bonds (distance) P-C4' energy: -74.721
flat angles C4'-P-C4' energy: -70.758
flat angles P-C4'-P energy: -35.108
tors. eta vs tors. theta energy: -66.039
Dist. restrs. and SS energy: 17.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -1022.546840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.546840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.665816 (E_RNA)
where:
Base-Base interactions energy: -648.033
where: short stacking energy: -258.442
Base-Backbone interact. energy: -0.902
local terms energy: -381.731346
where:
bonds (distance) C4'-P energy: -78.251
bonds (distance) P-C4' energy: -78.592
flat angles C4'-P-C4' energy: -72.804
flat angles P-C4'-P energy: -57.867
tors. eta vs tors. theta energy: -94.218
Dist. restrs. and SS energy: 8.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -880.751944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.751944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.899077 (E_RNA)
where:
Base-Base interactions energy: -578.257
where: short stacking energy: -245.830
Base-Backbone interact. energy: -0.731
local terms energy: -311.911296
where:
bonds (distance) C4'-P energy: -63.726
bonds (distance) P-C4' energy: -78.806
flat angles C4'-P-C4' energy: -70.710
flat angles P-C4'-P energy: -39.119
tors. eta vs tors. theta energy: -59.549
Dist. restrs. and SS energy: 10.147 (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: 9
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -964.336157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.336157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.238437 (E_RNA)
where:
Base-Base interactions energy: -640.939
where: short stacking energy: -255.371
Base-Backbone interact. energy: 0.555
local terms energy: -326.854008
where:
bonds (distance) C4'-P energy: -60.444
bonds (distance) P-C4' energy: -66.797
flat angles C4'-P-C4' energy: -68.593
flat angles P-C4'-P energy: -45.487
tors. eta vs tors. theta energy: -85.532
Dist. restrs. and SS energy: 2.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -826.810345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.810345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.134614 (E_RNA)
where:
Base-Base interactions energy: -553.345
where: short stacking energy: -220.646
Base-Backbone interact. energy: -0.875
local terms energy: -282.913950
where:
bonds (distance) C4'-P energy: -53.148
bonds (distance) P-C4' energy: -75.677
flat angles C4'-P-C4' energy: -59.395
flat angles P-C4'-P energy: -35.120
tors. eta vs tors. theta energy: -59.574
Dist. restrs. and SS energy: 10.324 (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: 3
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -825.175693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.175693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.304489 (E_RNA)
where:
Base-Base interactions energy: -523.284
where: short stacking energy: -175.992
Base-Backbone interact. energy: -0.277
local terms energy: -310.743748
where:
bonds (distance) C4'-P energy: -67.325
bonds (distance) P-C4' energy: -69.724
flat angles C4'-P-C4' energy: -62.925
flat angles P-C4'-P energy: -47.709
tors. eta vs tors. theta energy: -63.060
Dist. restrs. and SS energy: 9.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -678.092612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.092612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.964941 (E_RNA)
where:
Base-Base interactions energy: -420.471
where: short stacking energy: -183.090
Base-Backbone interact. energy: -0.456
local terms energy: -285.038417
where:
bonds (distance) C4'-P energy: -60.016
bonds (distance) P-C4' energy: -78.223
flat angles C4'-P-C4' energy: -66.162
flat angles P-C4'-P energy: -32.984
tors. eta vs tors. theta energy: -47.653
Dist. restrs. and SS energy: 27.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1241.560178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.560178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.575771 (E_RNA)
where:
Base-Base interactions energy: -800.685
where: short stacking energy: -357.289
Base-Backbone interact. energy: -1.533
local terms energy: -440.357835
where:
bonds (distance) C4'-P energy: -75.529
bonds (distance) P-C4' energy: -82.297
flat angles C4'-P-C4' energy: -87.474
flat angles P-C4'-P energy: -72.786
tors. eta vs tors. theta energy: -122.272
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: 2, replica: 4
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1091.579857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.579857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.596302 (E_RNA)
where:
Base-Base interactions energy: -730.178
where: short stacking energy: -294.647
Base-Backbone interact. energy: -1.724
local terms energy: -372.694169
where:
bonds (distance) C4'-P energy: -69.956
bonds (distance) P-C4' energy: -77.238
flat angles C4'-P-C4' energy: -79.204
flat angles P-C4'-P energy: -47.615
tors. eta vs tors. theta energy: -98.681
Dist. restrs. and SS energy: 13.016 (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: 10
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -1119.668888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.668888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.724642 (E_RNA)
where:
Base-Base interactions energy: -725.846
where: short stacking energy: -311.161
Base-Backbone interact. energy: -0.814
local terms energy: -398.064425
where:
bonds (distance) C4'-P energy: -78.223
bonds (distance) P-C4' energy: -79.513
flat angles C4'-P-C4' energy: -81.517
flat angles P-C4'-P energy: -64.825
tors. eta vs tors. theta energy: -93.986
Dist. restrs. and SS energy: 5.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -1119.985619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.985619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.878636 (E_RNA)
where:
Base-Base interactions energy: -766.542
where: short stacking energy: -302.028
Base-Backbone interact. energy: -1.064
local terms energy: -364.273019
where:
bonds (distance) C4'-P energy: -71.897
bonds (distance) P-C4' energy: -74.901
flat angles C4'-P-C4' energy: -70.956
flat angles P-C4'-P energy: -43.590
tors. eta vs tors. theta energy: -102.929
Dist. restrs. and SS energy: 11.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -896.573516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.573516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.374984 (E_RNA)
where:
Base-Base interactions energy: -591.596
where: short stacking energy: -240.684
Base-Backbone interact. energy: 1.261
local terms energy: -312.039990
where:
bonds (distance) C4'-P energy: -69.465
bonds (distance) P-C4' energy: -64.230
flat angles C4'-P-C4' energy: -69.377
flat angles P-C4'-P energy: -40.878
tors. eta vs tors. theta energy: -68.090
Dist. restrs. and SS energy: 5.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -1012.559807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.559807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.219344 (E_RNA)
where:
Base-Base interactions energy: -656.521
where: short stacking energy: -278.853
Base-Backbone interact. energy: -1.156
local terms energy: -355.542788
where:
bonds (distance) C4'-P energy: -58.303
bonds (distance) P-C4' energy: -65.105
flat angles C4'-P-C4' energy: -73.039
flat angles P-C4'-P energy: -51.665
tors. eta vs tors. theta energy: -107.430
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: 7, replica: 8
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -813.581173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.581173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.758118 (E_RNA)
where:
Base-Base interactions energy: -543.707
where: short stacking energy: -213.585
Base-Backbone interact. energy: -1.115
local terms energy: -279.936625
where:
bonds (distance) C4'-P energy: -47.741
bonds (distance) P-C4' energy: -83.472
flat angles C4'-P-C4' energy: -56.339
flat angles P-C4'-P energy: -34.890
tors. eta vs tors. theta energy: -57.495
Dist. restrs. and SS energy: 11.177 (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: 3
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -864.902787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.902787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.684883 (E_RNA)
where:
Base-Base interactions energy: -573.404
where: short stacking energy: -232.999
Base-Backbone interact. energy: 4.010
local terms energy: -312.290447
where:
bonds (distance) C4'-P energy: -55.377
bonds (distance) P-C4' energy: -66.347
flat angles C4'-P-C4' energy: -78.366
flat angles P-C4'-P energy: -39.327
tors. eta vs tors. theta energy: -72.873
Dist. restrs. and SS energy: 16.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -717.978049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.978049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.987491 (E_RNA)
where:
Base-Base interactions energy: -456.232
where: short stacking energy: -188.642
Base-Backbone interact. energy: -0.314
local terms energy: -274.441710
where:
bonds (distance) C4'-P energy: -55.998
bonds (distance) P-C4' energy: -67.688
flat angles C4'-P-C4' energy: -59.929
flat angles P-C4'-P energy: -35.014
tors. eta vs tors. theta energy: -55.813
Dist. restrs. and SS energy: 13.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -646.238360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.238360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.467860 (E_RNA)
where:
Base-Base interactions energy: -396.115
where: short stacking energy: -149.876
Base-Backbone interact. energy: 0.314
local terms energy: -270.667738
where:
bonds (distance) C4'-P energy: -69.588
bonds (distance) P-C4' energy: -53.461
flat angles C4'-P-C4' energy: -72.195
flat angles P-C4'-P energy: -36.686
tors. eta vs tors. theta energy: -38.738
Dist. restrs. and SS energy: 20.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1230.416998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.416998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.124705 (E_RNA)
where:
Base-Base interactions energy: -800.662
where: short stacking energy: -345.621
Base-Backbone interact. energy: -0.864
local terms energy: -429.599485
where:
bonds (distance) C4'-P energy: -75.108
bonds (distance) P-C4' energy: -82.754
flat angles C4'-P-C4' energy: -84.652
flat angles P-C4'-P energy: -61.830
tors. eta vs tors. theta energy: -125.255
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1075.157265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.157265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.871503 (E_RNA)
where:
Base-Base interactions energy: -700.039
where: short stacking energy: -280.554
Base-Backbone interact. energy: -1.089
local terms energy: -389.743597
where:
bonds (distance) C4'-P energy: -68.877
bonds (distance) P-C4' energy: -80.915
flat angles C4'-P-C4' energy: -83.081
flat angles P-C4'-P energy: -60.951
tors. eta vs tors. theta energy: -95.919
Dist. restrs. and SS energy: 15.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1120.530253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.530253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.744951 (E_RNA)
where:
Base-Base interactions energy: -754.964
where: short stacking energy: -292.419
Base-Backbone interact. energy: 1.050
local terms energy: -372.831092
where:
bonds (distance) C4'-P energy: -60.794
bonds (distance) P-C4' energy: -81.552
flat angles C4'-P-C4' energy: -79.270
flat angles P-C4'-P energy: -58.833
tors. eta vs tors. theta energy: -92.383
Dist. restrs. and SS energy: 6.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -1116.192777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.192777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.635550 (E_RNA)
where:
Base-Base interactions energy: -748.780
where: short stacking energy: -307.244
Base-Backbone interact. energy: -1.789
local terms energy: -376.066427
where:
bonds (distance) C4'-P energy: -66.528
bonds (distance) P-C4' energy: -69.580
flat angles C4'-P-C4' energy: -87.651
flat angles P-C4'-P energy: -51.194
tors. eta vs tors. theta energy: -101.114
Dist. restrs. and SS energy: 10.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -1091.192283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.192283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.185309 (E_RNA)
where:
Base-Base interactions energy: -701.617
where: short stacking energy: -309.503
Base-Backbone interact. energy: -0.934
local terms energy: -390.634749
where:
bonds (distance) C4'-P energy: -65.724
bonds (distance) P-C4' energy: -84.210
flat angles C4'-P-C4' energy: -74.786
flat angles P-C4'-P energy: -61.457
tors. eta vs tors. theta energy: -104.457
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: 6, replica: 1
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -860.834487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.834487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.562347 (E_RNA)
where:
Base-Base interactions energy: -541.656
where: short stacking energy: -223.926
Base-Backbone interact. energy: 2.146
local terms energy: -328.052756
where:
bonds (distance) C4'-P energy: -60.577
bonds (distance) P-C4' energy: -74.422
flat angles C4'-P-C4' energy: -83.353
flat angles P-C4'-P energy: -37.506
tors. eta vs tors. theta energy: -72.194
Dist. restrs. and SS energy: 6.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -959.318161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.318161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.653462 (E_RNA)
where:
Base-Base interactions energy: -638.704
where: short stacking energy: -243.636
Base-Backbone interact. energy: 0.232
local terms energy: -331.181378
where:
bonds (distance) C4'-P energy: -65.174
bonds (distance) P-C4' energy: -68.265
flat angles C4'-P-C4' energy: -65.195
flat angles P-C4'-P energy: -49.847
tors. eta vs tors. theta energy: -82.700
Dist. restrs. and SS energy: 10.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -780.498944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.498944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.185068 (E_RNA)
where:
Base-Base interactions energy: -508.871
where: short stacking energy: -199.805
Base-Backbone interact. energy: -1.651
local terms energy: -284.663020
where:
bonds (distance) C4'-P energy: -69.946
bonds (distance) P-C4' energy: -56.611
flat angles C4'-P-C4' energy: -67.427
flat angles P-C4'-P energy: -43.731
tors. eta vs tors. theta energy: -46.948
Dist. restrs. and SS energy: 14.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -724.393377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.393377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.490790 (E_RNA)
where:
Base-Base interactions energy: -493.752
where: short stacking energy: -194.661
Base-Backbone interact. energy: -1.075
local terms energy: -238.664231
where:
bonds (distance) C4'-P energy: -47.920
bonds (distance) P-C4' energy: -53.337
flat angles C4'-P-C4' energy: -60.745
flat angles P-C4'-P energy: -35.814
tors. eta vs tors. theta energy: -40.847
Dist. restrs. and SS energy: 9.097 (S_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: 16
Temperature: 1.350000
Total energy: -634.099457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.099457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.558636 (E_RNA)
where:
Base-Base interactions energy: -441.342
where: short stacking energy: -177.078
Base-Backbone interact. energy: 1.425
local terms energy: -217.641744
where:
bonds (distance) C4'-P energy: -39.445
bonds (distance) P-C4' energy: -56.568
flat angles C4'-P-C4' energy: -46.714
flat angles P-C4'-P energy: -32.208
tors. eta vs tors. theta energy: -42.707
Dist. restrs. and SS energy: 23.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1241.456977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.456977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.719992 (E_RNA)
where:
Base-Base interactions energy: -823.150
where: short stacking energy: -360.930
Base-Backbone interact. energy: -1.560
local terms energy: -419.009625
where:
bonds (distance) C4'-P energy: -63.556
bonds (distance) P-C4' energy: -83.902
flat angles C4'-P-C4' energy: -86.125
flat angles P-C4'-P energy: -62.974
tors. eta vs tors. theta energy: -122.454
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: 2, replica: 10
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1178.584333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.584333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.160116 (E_RNA)
where:
Base-Base interactions energy: -794.991
where: short stacking energy: -327.058
Base-Backbone interact. energy: -1.369
local terms energy: -391.799933
where:
bonds (distance) C4'-P energy: -77.996
bonds (distance) P-C4' energy: -63.342
flat angles C4'-P-C4' energy: -82.274
flat angles P-C4'-P energy: -58.081
tors. eta vs tors. theta energy: -110.106
Dist. restrs. and SS energy: 9.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1054.710103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.710103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.020669 (E_RNA)
where:
Base-Base interactions energy: -685.699
where: short stacking energy: -278.101
Base-Backbone interact. energy: -1.180
local terms energy: -382.141149
where:
bonds (distance) C4'-P energy: -71.885
bonds (distance) P-C4' energy: -87.316
flat angles C4'-P-C4' energy: -80.459
flat angles P-C4'-P energy: -55.215
tors. eta vs tors. theta energy: -87.267
Dist. restrs. and SS energy: 14.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -1112.506123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.506123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.715427 (E_RNA)
where:
Base-Base interactions energy: -717.639
where: short stacking energy: -313.854
Base-Backbone interact. energy: -1.871
local terms energy: -401.206106
where:
bonds (distance) C4'-P energy: -74.221
bonds (distance) P-C4' energy: -81.430
flat angles C4'-P-C4' energy: -82.034
flat angles P-C4'-P energy: -60.914
tors. eta vs tors. theta energy: -102.607
Dist. restrs. and SS energy: 8.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -1080.948980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.948980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.730329 (E_RNA)
where:
Base-Base interactions energy: -735.705
where: short stacking energy: -292.335
Base-Backbone interact. energy: -1.773
local terms energy: -345.252765
where:
bonds (distance) C4'-P energy: -59.187
bonds (distance) P-C4' energy: -59.902
flat angles C4'-P-C4' energy: -72.662
flat angles P-C4'-P energy: -56.961
tors. eta vs tors. theta energy: -96.540
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: 6, replica: 3
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -964.290523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.290523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.965313 (E_RNA)
where:
Base-Base interactions energy: -619.278
where: short stacking energy: -257.930
Base-Backbone interact. energy: -0.666
local terms energy: -354.020613
where:
bonds (distance) C4'-P energy: -67.629
bonds (distance) P-C4' energy: -77.490
flat angles C4'-P-C4' energy: -87.411
flat angles P-C4'-P energy: -41.075
tors. eta vs tors. theta energy: -80.416
Dist. restrs. and SS energy: 9.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -823.223625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.223625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.381692 (E_RNA)
where:
Base-Base interactions energy: -542.563
where: short stacking energy: -222.751
Base-Backbone interact. energy: 2.232
local terms energy: -292.050890
where:
bonds (distance) C4'-P energy: -65.144
bonds (distance) P-C4' energy: -62.985
flat angles C4'-P-C4' energy: -68.965
flat angles P-C4'-P energy: -27.543
tors. eta vs tors. theta energy: -67.413
Dist. restrs. and SS energy: 9.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -786.817175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.817175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.924702 (E_RNA)
where:
Base-Base interactions energy: -499.078
where: short stacking energy: -200.411
Base-Backbone interact. energy: -1.956
local terms energy: -295.891159
where:
bonds (distance) C4'-P energy: -56.723
bonds (distance) P-C4' energy: -60.144
flat angles C4'-P-C4' energy: -77.497
flat angles P-C4'-P energy: -37.504
tors. eta vs tors. theta energy: -64.023
Dist. restrs. and SS energy: 10.108 (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: 8
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -726.722000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.722000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.788091 (E_RNA)
where:
Base-Base interactions energy: -503.551
where: short stacking energy: -187.811
Base-Backbone interact. energy: -0.208
local terms energy: -237.028654
where:
bonds (distance) C4'-P energy: -53.852
bonds (distance) P-C4' energy: -49.456
flat angles C4'-P-C4' energy: -56.993
flat angles P-C4'-P energy: -40.212
tors. eta vs tors. theta energy: -36.516
Dist. restrs. and SS energy: 14.066 (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: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -679.323164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.323164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.493299 (E_RNA)
where:
Base-Base interactions energy: -410.724
where: short stacking energy: -191.246
Base-Backbone interact. energy: 0.629
local terms energy: -290.398351
where:
bonds (distance) C4'-P energy: -61.231
bonds (distance) P-C4' energy: -70.808
flat angles C4'-P-C4' energy: -70.779
flat angles P-C4'-P energy: -39.081
tors. eta vs tors. theta energy: -48.499
Dist. restrs. and SS energy: 21.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1173.830011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.830011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.024260 (E_RNA)
where:
Base-Base interactions energy: -775.569
where: short stacking energy: -311.928
Base-Backbone interact. energy: 0.489
local terms energy: -404.944209
where:
bonds (distance) C4'-P energy: -75.543
bonds (distance) P-C4' energy: -77.402
flat angles C4'-P-C4' energy: -95.796
flat angles P-C4'-P energy: -57.406
tors. eta vs tors. theta energy: -98.797
Dist. restrs. and SS energy: 6.194 (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: 5
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1192.629490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.629490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.193167 (E_RNA)
where:
Base-Base interactions energy: -786.355
where: short stacking energy: -344.534
Base-Backbone interact. energy: -1.549
local terms energy: -407.289214
where:
bonds (distance) C4'-P energy: -79.354
bonds (distance) P-C4' energy: -79.941
flat angles C4'-P-C4' energy: -83.925
flat angles P-C4'-P energy: -55.268
tors. eta vs tors. theta energy: -108.801
Dist. restrs. and SS energy: 2.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1162.823790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.823790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.787916 (E_RNA)
where:
Base-Base interactions energy: -759.889
where: short stacking energy: -319.109
Base-Backbone interact. energy: 0.438
local terms energy: -411.336743
where:
bonds (distance) C4'-P energy: -77.124
bonds (distance) P-C4' energy: -74.629
flat angles C4'-P-C4' energy: -89.874
flat angles P-C4'-P energy: -54.452
tors. eta vs tors. theta energy: -115.259
Dist. restrs. and SS energy: 7.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1036.412444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.412444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.414957 (E_RNA)
where:
Base-Base interactions energy: -699.185
where: short stacking energy: -278.942
Base-Backbone interact. energy: -0.357
local terms energy: -357.873010
where:
bonds (distance) C4'-P energy: -73.704
bonds (distance) P-C4' energy: -65.480
flat angles C4'-P-C4' energy: -77.067
flat angles P-C4'-P energy: -49.193
tors. eta vs tors. theta energy: -92.429
Dist. restrs. and SS energy: 21.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -1100.982799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.982799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.263994 (E_RNA)
where:
Base-Base interactions energy: -721.598
where: short stacking energy: -292.203
Base-Backbone interact. energy: -1.703
local terms energy: -378.963102
where:
bonds (distance) C4'-P energy: -67.266
bonds (distance) P-C4' energy: -71.803
flat angles C4'-P-C4' energy: -82.154
flat angles P-C4'-P energy: -48.856
tors. eta vs tors. theta energy: -108.884
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -1004.393703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.393703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.301720 (E_RNA)
where:
Base-Base interactions energy: -687.836
where: short stacking energy: -272.258
Base-Backbone interact. energy: 0.306
local terms energy: -325.771802
where:
bonds (distance) C4'-P energy: -64.373
bonds (distance) P-C4' energy: -59.602
flat angles C4'-P-C4' energy: -69.256
flat angles P-C4'-P energy: -47.815
tors. eta vs tors. theta energy: -84.726
Dist. restrs. and SS energy: 8.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -806.277329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.277329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.175906 (E_RNA)
where:
Base-Base interactions energy: -512.017
where: short stacking energy: -234.247
Base-Backbone interact. energy: 2.657
local terms energy: -309.816303
where:
bonds (distance) C4'-P energy: -60.358
bonds (distance) P-C4' energy: -71.377
flat angles C4'-P-C4' energy: -65.552
flat angles P-C4'-P energy: -45.938
tors. eta vs tors. theta energy: -66.592
Dist. restrs. and SS energy: 12.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -765.138944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.138944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.349419 (E_RNA)
where:
Base-Base interactions energy: -477.682
where: short stacking energy: -189.920
Base-Backbone interact. energy: 3.175
local terms energy: -299.842435
where:
bonds (distance) C4'-P energy: -75.155
bonds (distance) P-C4' energy: -74.766
flat angles C4'-P-C4' energy: -68.324
flat angles P-C4'-P energy: -36.789
tors. eta vs tors. theta energy: -44.809
Dist. restrs. and SS energy: 9.210 (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: 8
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -751.740906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.740906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.862067 (E_RNA)
where:
Base-Base interactions energy: -484.259
where: short stacking energy: -187.913
Base-Backbone interact. energy: -1.927
local terms energy: -276.675620
where:
bonds (distance) C4'-P energy: -68.070
bonds (distance) P-C4' energy: -63.661
flat angles C4'-P-C4' energy: -67.038
flat angles P-C4'-P energy: -29.443
tors. eta vs tors. theta energy: -48.464
Dist. restrs. and SS energy: 11.121 (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: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -702.754252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.754252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.269128 (E_RNA)
where:
Base-Base interactions energy: -430.597
where: short stacking energy: -190.672
Base-Backbone interact. energy: -0.870
local terms energy: -280.802164
where:
bonds (distance) C4'-P energy: -58.077
bonds (distance) P-C4' energy: -63.654
flat angles C4'-P-C4' energy: -52.617
flat angles P-C4'-P energy: -47.375
tors. eta vs tors. theta energy: -59.079
Dist. restrs. and SS energy: 9.515 (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: 19
Temperature: 0.900000
Total energy: -1161.822096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.822096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.349836 (E_RNA)
where:
Base-Base interactions energy: -749.496
where: short stacking energy: -308.802
Base-Backbone interact. energy: -1.698
local terms energy: -416.155951
where:
bonds (distance) C4'-P energy: -86.054
bonds (distance) P-C4' energy: -77.736
flat angles C4'-P-C4' energy: -87.991
flat angles P-C4'-P energy: -58.619
tors. eta vs tors. theta energy: -105.756
Dist. restrs. and SS energy: 5.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1182.478964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.478964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.762184 (E_RNA)
where:
Base-Base interactions energy: -796.740
where: short stacking energy: -325.691
Base-Backbone interact. energy: -0.245
local terms energy: -389.776787
where:
bonds (distance) C4'-P energy: -75.189
bonds (distance) P-C4' energy: -74.516
flat angles C4'-P-C4' energy: -79.707
flat angles P-C4'-P energy: -50.518
tors. eta vs tors. theta energy: -109.846
Dist. restrs. and SS energy: 4.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1174.453365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.453365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.173909 (E_RNA)
where:
Base-Base interactions energy: -784.300
where: short stacking energy: -352.854
Base-Backbone interact. energy: -2.038
local terms energy: -397.836135
where:
bonds (distance) C4'-P energy: -73.945
bonds (distance) P-C4' energy: -77.075
flat angles C4'-P-C4' energy: -80.925
flat angles P-C4'-P energy: -52.820
tors. eta vs tors. theta energy: -113.072
Dist. restrs. and SS energy: 9.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1161.777125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.777125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.431665 (E_RNA)
where:
Base-Base interactions energy: -756.746
where: short stacking energy: -321.329
Base-Backbone interact. energy: -0.476
local terms energy: -405.209761
where:
bonds (distance) C4'-P energy: -77.693
bonds (distance) P-C4' energy: -75.256
flat angles C4'-P-C4' energy: -85.232
flat angles P-C4'-P energy: -57.137
tors. eta vs tors. theta energy: -109.892
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: 4
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -983.334084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.334084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.494849 (E_RNA)
where:
Base-Base interactions energy: -665.563
where: short stacking energy: -250.544
Base-Backbone interact. energy: -0.395
local terms energy: -334.536760
where:
bonds (distance) C4'-P energy: -68.761
bonds (distance) P-C4' energy: -77.276
flat angles C4'-P-C4' energy: -75.256
flat angles P-C4'-P energy: -37.792
tors. eta vs tors. theta energy: -75.452
Dist. restrs. and SS energy: 17.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -1021.483634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.483634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.022702 (E_RNA)
where:
Base-Base interactions energy: -676.976
where: short stacking energy: -285.742
Base-Backbone interact. energy: 3.311
local terms energy: -352.358495
where:
bonds (distance) C4'-P energy: -66.220
bonds (distance) P-C4' energy: -70.565
flat angles C4'-P-C4' energy: -82.346
flat angles P-C4'-P energy: -48.559
tors. eta vs tors. theta energy: -84.669
Dist. restrs. and SS energy: 4.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -820.334320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.334320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.732501 (E_RNA)
where:
Base-Base interactions energy: -535.118
where: short stacking energy: -217.080
Base-Backbone interact. energy: -0.307
local terms energy: -291.307459
where:
bonds (distance) C4'-P energy: -50.705
bonds (distance) P-C4' energy: -72.488
flat angles C4'-P-C4' energy: -60.754
flat angles P-C4'-P energy: -47.330
tors. eta vs tors. theta energy: -60.031
Dist. restrs. and SS energy: 6.398 (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: 8
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -806.569601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.569601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.733708 (E_RNA)
where:
Base-Base interactions energy: -509.538
where: short stacking energy: -201.465
Base-Backbone interact. energy: 0.356
local terms energy: -307.551979
where:
bonds (distance) C4'-P energy: -60.937
bonds (distance) P-C4' energy: -55.575
flat angles C4'-P-C4' energy: -75.936
flat angles P-C4'-P energy: -46.874
tors. eta vs tors. theta energy: -68.230
Dist. restrs. and SS energy: 10.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -653.040089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.040089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.851391 (E_RNA)
where:
Base-Base interactions energy: -404.975
where: short stacking energy: -177.277
Base-Backbone interact. energy: -1.744
local terms energy: -272.132484
where:
bonds (distance) C4'-P energy: -61.723
bonds (distance) P-C4' energy: -64.742
flat angles C4'-P-C4' energy: -62.327
flat angles P-C4'-P energy: -38.946
tors. eta vs tors. theta energy: -44.395
Dist. restrs. and SS energy: 25.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -764.630000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.630000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.976350 (E_RNA)
where:
Base-Base interactions energy: -488.870
where: short stacking energy: -198.156
Base-Backbone interact. energy: -0.125
local terms energy: -283.981328
where:
bonds (distance) C4'-P energy: -57.248
bonds (distance) P-C4' energy: -75.981
flat angles C4'-P-C4' energy: -56.509
flat angles P-C4'-P energy: -32.662
tors. eta vs tors. theta energy: -61.581
Dist. restrs. and SS energy: 8.346 (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: 10
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1205.151213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.151213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.108783 (E_RNA)
where:
Base-Base interactions energy: -788.464
where: short stacking energy: -331.685
Base-Backbone interact. energy: -1.210
local terms energy: -420.434564
where:
bonds (distance) C4'-P energy: -68.731
bonds (distance) P-C4' energy: -83.450
flat angles C4'-P-C4' energy: -90.858
flat angles P-C4'-P energy: -66.844
tors. eta vs tors. theta energy: -110.552
Dist. restrs. and SS energy: 4.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1196.611715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.611715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.113179 (E_RNA)
where:
Base-Base interactions energy: -794.331
where: short stacking energy: -344.254
Base-Backbone interact. energy: 0.833
local terms energy: -404.615837
where:
bonds (distance) C4'-P energy: -67.923
bonds (distance) P-C4' energy: -77.611
flat angles C4'-P-C4' energy: -83.172
flat angles P-C4'-P energy: -61.355
tors. eta vs tors. theta energy: -114.556
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -1205.930757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.930757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.489271 (E_RNA)
where:
Base-Base interactions energy: -784.371
where: short stacking energy: -326.387
Base-Backbone interact. energy: 0.334
local terms energy: -422.452292
where:
bonds (distance) C4'-P energy: -82.717
bonds (distance) P-C4' energy: -80.625
flat angles C4'-P-C4' energy: -82.920
flat angles P-C4'-P energy: -63.166
tors. eta vs tors. theta energy: -113.024
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1134.806893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.806893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.067628 (E_RNA)
where:
Base-Base interactions energy: -754.910
where: short stacking energy: -325.542
Base-Backbone interact. energy: 1.568
local terms energy: -389.725863
where:
bonds (distance) C4'-P energy: -56.823
bonds (distance) P-C4' energy: -74.511
flat angles C4'-P-C4' energy: -91.879
flat angles P-C4'-P energy: -53.516
tors. eta vs tors. theta energy: -112.998
Dist. restrs. and SS energy: 8.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -1031.781512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.781512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.163645 (E_RNA)
where:
Base-Base interactions energy: -675.666
where: short stacking energy: -294.499
Base-Backbone interact. energy: -0.906
local terms energy: -358.591875
where:
bonds (distance) C4'-P energy: -70.566
bonds (distance) P-C4' energy: -72.487
flat angles C4'-P-C4' energy: -63.701
flat angles P-C4'-P energy: -57.430
tors. eta vs tors. theta energy: -94.408
Dist. restrs. and SS energy: 3.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -914.708167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.708167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.239400 (E_RNA)
where:
Base-Base interactions energy: -630.205
where: short stacking energy: -233.628
Base-Backbone interact. energy: -2.136
local terms energy: -295.898533
where:
bonds (distance) C4'-P energy: -63.286
bonds (distance) P-C4' energy: -60.698
flat angles C4'-P-C4' energy: -72.231
flat angles P-C4'-P energy: -36.454
tors. eta vs tors. theta energy: -63.229
Dist. restrs. and SS energy: 13.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -846.683299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.683299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.744609 (E_RNA)
where:
Base-Base interactions energy: -540.103
where: short stacking energy: -209.312
Base-Backbone interact. energy: -1.503
local terms energy: -310.138736
where:
bonds (distance) C4'-P energy: -67.926
bonds (distance) P-C4' energy: -61.506
flat angles C4'-P-C4' energy: -77.558
flat angles P-C4'-P energy: -46.668
tors. eta vs tors. theta energy: -56.481
Dist. restrs. and SS energy: 5.061 (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: 8
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -833.156225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.156225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.505154 (E_RNA)
where:
Base-Base interactions energy: -530.011
where: short stacking energy: -223.314
Base-Backbone interact. energy: 0.043
local terms energy: -312.536993
where:
bonds (distance) C4'-P energy: -62.922
bonds (distance) P-C4' energy: -80.539
flat angles C4'-P-C4' energy: -62.089
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -66.714
Dist. restrs. and SS energy: 9.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -747.930809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.930809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.047610 (E_RNA)
where:
Base-Base interactions energy: -480.189
where: short stacking energy: -177.174
Base-Backbone interact. energy: 3.874
local terms energy: -274.732235
where:
bonds (distance) C4'-P energy: -58.168
bonds (distance) P-C4' energy: -57.744
flat angles C4'-P-C4' energy: -62.098
flat angles P-C4'-P energy: -42.066
tors. eta vs tors. theta energy: -54.657
Dist. restrs. and SS energy: 3.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -652.483187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.483187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.239552 (E_RNA)
where:
Base-Base interactions energy: -422.304
where: short stacking energy: -156.256
Base-Backbone interact. energy: -1.691
local terms energy: -246.243826
where:
bonds (distance) C4'-P energy: -61.752
bonds (distance) P-C4' energy: -59.144
flat angles C4'-P-C4' energy: -63.989
flat angles P-C4'-P energy: -28.849
tors. eta vs tors. theta energy: -32.510
Dist. restrs. and SS energy: 17.756 (S_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: 21
Temperature: 0.900000
Total energy: -1212.342920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.342920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.813415 (E_RNA)
where:
Base-Base interactions energy: -808.635
where: short stacking energy: -332.566
Base-Backbone interact. energy: 1.767
local terms energy: -410.946098
where:
bonds (distance) C4'-P energy: -76.829
bonds (distance) P-C4' energy: -74.905
flat angles C4'-P-C4' energy: -85.915
flat angles P-C4'-P energy: -62.336
tors. eta vs tors. theta energy: -110.962
Dist. restrs. and SS energy: 5.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1239.308370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.308370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.513046 (E_RNA)
where:
Base-Base interactions energy: -832.548
where: short stacking energy: -360.160
Base-Backbone interact. energy: -0.380
local terms energy: -407.585059
where:
bonds (distance) C4'-P energy: -64.936
bonds (distance) P-C4' energy: -76.576
flat angles C4'-P-C4' energy: -82.091
flat angles P-C4'-P energy: -61.320
tors. eta vs tors. theta energy: -122.662
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1176.722944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.722944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.840420 (E_RNA)
where:
Base-Base interactions energy: -769.849
where: short stacking energy: -329.915
Base-Backbone interact. energy: 3.064
local terms energy: -413.055111
where:
bonds (distance) C4'-P energy: -80.906
bonds (distance) P-C4' energy: -75.964
flat angles C4'-P-C4' energy: -81.191
flat angles P-C4'-P energy: -59.648
tors. eta vs tors. theta energy: -115.346
Dist. restrs. and SS energy: 3.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1154.148220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.148220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.693662 (E_RNA)
where:
Base-Base interactions energy: -766.071
where: short stacking energy: -322.921
Base-Backbone interact. energy: -0.366
local terms energy: -394.256357
where:
bonds (distance) C4'-P energy: -67.286
bonds (distance) P-C4' energy: -76.039
flat angles C4'-P-C4' energy: -80.254
flat angles P-C4'-P energy: -52.140
tors. eta vs tors. theta energy: -118.537
Dist. restrs. and SS energy: 6.545 (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: 3
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -1032.091301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.091301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.080143 (E_RNA)
where:
Base-Base interactions energy: -685.385
where: short stacking energy: -260.775
Base-Backbone interact. energy: -0.856
local terms energy: -349.839585
where:
bonds (distance) C4'-P energy: -69.863
bonds (distance) P-C4' energy: -74.808
flat angles C4'-P-C4' energy: -67.786
flat angles P-C4'-P energy: -51.456
tors. eta vs tors. theta energy: -85.926
Dist. restrs. and SS energy: 3.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -889.825522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.825522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.882767 (E_RNA)
where:
Base-Base interactions energy: -571.027
where: short stacking energy: -244.303
Base-Backbone interact. energy: -1.803
local terms energy: -325.052147
where:
bonds (distance) C4'-P energy: -76.146
bonds (distance) P-C4' energy: -64.178
flat angles C4'-P-C4' energy: -67.105
flat angles P-C4'-P energy: -43.158
tors. eta vs tors. theta energy: -74.464
Dist. restrs. and SS energy: 8.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -838.971887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.971887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.437792 (E_RNA)
where:
Base-Base interactions energy: -542.597
where: short stacking energy: -208.429
Base-Backbone interact. energy: -0.405
local terms energy: -299.435897
where:
bonds (distance) C4'-P energy: -73.272
bonds (distance) P-C4' energy: -61.165
flat angles C4'-P-C4' energy: -73.266
flat angles P-C4'-P energy: -29.880
tors. eta vs tors. theta energy: -61.852
Dist. restrs. and SS energy: 3.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -859.673445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.673445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.486116 (E_RNA)
where:
Base-Base interactions energy: -556.460
where: short stacking energy: -205.694
Base-Backbone interact. energy: -0.055
local terms energy: -308.971545
where:
bonds (distance) C4'-P energy: -67.667
bonds (distance) P-C4' energy: -68.184
flat angles C4'-P-C4' energy: -66.251
flat angles P-C4'-P energy: -35.142
tors. eta vs tors. theta energy: -71.728
Dist. restrs. and SS energy: 5.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -781.509662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.509662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.528059 (E_RNA)
where:
Base-Base interactions energy: -497.344
where: short stacking energy: -201.777
Base-Backbone interact. energy: -2.275
local terms energy: -285.909571
where:
bonds (distance) C4'-P energy: -58.310
bonds (distance) P-C4' energy: -71.548
flat angles C4'-P-C4' energy: -68.921
flat angles P-C4'-P energy: -41.293
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 4.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -625.414055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.414055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.681075 (E_RNA)
where:
Base-Base interactions energy: -389.528
where: short stacking energy: -156.610
Base-Backbone interact. energy: 0.066
local terms energy: -255.219428
where:
bonds (distance) C4'-P energy: -49.338
bonds (distance) P-C4' energy: -58.249
flat angles C4'-P-C4' energy: -65.209
flat angles P-C4'-P energy: -42.099
tors. eta vs tors. theta energy: -40.326
Dist. restrs. and SS energy: 19.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1274.639481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.639481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.598788 (E_RNA)
where:
Base-Base interactions energy: -826.042
where: short stacking energy: -358.102
Base-Backbone interact. energy: -0.523
local terms energy: -450.034056
where:
bonds (distance) C4'-P energy: -82.576
bonds (distance) P-C4' energy: -83.422
flat angles C4'-P-C4' energy: -94.004
flat angles P-C4'-P energy: -60.189
tors. eta vs tors. theta energy: -129.843
Dist. restrs. and SS energy: 1.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1187.315715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.315715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.273554 (E_RNA)
where:
Base-Base interactions energy: -781.577
where: short stacking energy: -325.577
Base-Backbone interact. energy: -0.433
local terms energy: -410.263255
where:
bonds (distance) C4'-P energy: -83.671
bonds (distance) P-C4' energy: -83.315
flat angles C4'-P-C4' energy: -77.746
flat angles P-C4'-P energy: -62.475
tors. eta vs tors. theta energy: -103.056
Dist. restrs. and SS energy: 4.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1169.740411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.740411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.696364 (E_RNA)
where:
Base-Base interactions energy: -764.402
where: short stacking energy: -343.181
Base-Backbone interact. energy: -1.345
local terms energy: -405.949975
where:
bonds (distance) C4'-P energy: -71.179
bonds (distance) P-C4' energy: -76.803
flat angles C4'-P-C4' energy: -89.128
flat angles P-C4'-P energy: -47.539
tors. eta vs tors. theta energy: -121.301
Dist. restrs. and SS energy: 1.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -1127.704288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.704288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.770072 (E_RNA)
where:
Base-Base interactions energy: -754.949
where: short stacking energy: -325.321
Base-Backbone interact. energy: -1.212
local terms energy: -380.608988
where:
bonds (distance) C4'-P energy: -64.660
bonds (distance) P-C4' energy: -73.119
flat angles C4'-P-C4' energy: -79.576
flat angles P-C4'-P energy: -54.801
tors. eta vs tors. theta energy: -108.453
Dist. restrs. and SS energy: 9.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -1064.089344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.089344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.534115 (E_RNA)
where:
Base-Base interactions energy: -685.280
where: short stacking energy: -281.201
Base-Backbone interact. energy: -2.477
local terms energy: -383.777399
where:
bonds (distance) C4'-P energy: -78.313
bonds (distance) P-C4' energy: -82.073
flat angles C4'-P-C4' energy: -75.834
flat angles P-C4'-P energy: -50.223
tors. eta vs tors. theta energy: -97.335
Dist. restrs. and SS energy: 7.445 (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: 4
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -915.056376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.056376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.024035 (E_RNA)
where:
Base-Base interactions energy: -572.912
where: short stacking energy: -244.477
Base-Backbone interact. energy: -1.167
local terms energy: -351.944596
where:
bonds (distance) C4'-P energy: -74.367
bonds (distance) P-C4' energy: -66.254
flat angles C4'-P-C4' energy: -79.433
flat angles P-C4'-P energy: -48.644
tors. eta vs tors. theta energy: -83.246
Dist. restrs. and SS energy: 10.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -876.664775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.664775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.199229 (E_RNA)
where:
Base-Base interactions energy: -573.832
where: short stacking energy: -230.983
Base-Backbone interact. energy: -1.340
local terms energy: -308.026673
where:
bonds (distance) C4'-P energy: -69.415
bonds (distance) P-C4' energy: -65.768
flat angles C4'-P-C4' energy: -65.596
flat angles P-C4'-P energy: -46.131
tors. eta vs tors. theta energy: -61.117
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -854.962006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.962006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.791736 (E_RNA)
where:
Base-Base interactions energy: -546.048
where: short stacking energy: -229.725
Base-Backbone interact. energy: -0.111
local terms energy: -318.632607
where:
bonds (distance) C4'-P energy: -59.874
bonds (distance) P-C4' energy: -57.515
flat angles C4'-P-C4' energy: -78.583
flat angles P-C4'-P energy: -44.861
tors. eta vs tors. theta energy: -77.799
Dist. restrs. and SS energy: 9.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -766.259880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.259880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.080427 (E_RNA)
where:
Base-Base interactions energy: -490.189
where: short stacking energy: -194.271
Base-Backbone interact. energy: -1.254
local terms energy: -280.638196
where:
bonds (distance) C4'-P energy: -60.742
bonds (distance) P-C4' energy: -77.808
flat angles C4'-P-C4' energy: -72.451
flat angles P-C4'-P energy: -30.297
tors. eta vs tors. theta energy: -39.341
Dist. restrs. and SS energy: 5.821 (S_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: 22
Temperature: 1.350000
Total energy: -665.182744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.182744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.511655 (E_RNA)
where:
Base-Base interactions energy: -436.742
where: short stacking energy: -173.657
Base-Backbone interact. energy: -2.273
local terms energy: -238.496806
where:
bonds (distance) C4'-P energy: -51.195
bonds (distance) P-C4' energy: -52.753
flat angles C4'-P-C4' energy: -54.265
flat angles P-C4'-P energy: -38.695
tors. eta vs tors. theta energy: -41.589
Dist. restrs. and SS energy: 12.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1268.406282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.406282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.319630 (E_RNA)
where:
Base-Base interactions energy: -838.895
where: short stacking energy: -352.391
Base-Backbone interact. energy: -1.637
local terms energy: -428.787259
where:
bonds (distance) C4'-P energy: -78.724
bonds (distance) P-C4' energy: -76.293
flat angles C4'-P-C4' energy: -95.137
flat angles P-C4'-P energy: -58.596
tors. eta vs tors. theta energy: -120.036
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: 2, replica: 5
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1240.265314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.265314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.055406 (E_RNA)
where:
Base-Base interactions energy: -795.964
where: short stacking energy: -333.563
Base-Backbone interact. energy: 0.676
local terms energy: -445.767191
where:
bonds (distance) C4'-P energy: -74.392
bonds (distance) P-C4' energy: -93.501
flat angles C4'-P-C4' energy: -94.048
flat angles P-C4'-P energy: -64.714
tors. eta vs tors. theta energy: -119.112
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: 23
Temperature: 1.000000
Total energy: -1103.081988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.081988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.716337 (E_RNA)
where:
Base-Base interactions energy: -735.749
where: short stacking energy: -283.126
Base-Backbone interact. energy: -1.946
local terms energy: -374.020666
where:
bonds (distance) C4'-P energy: -69.550
bonds (distance) P-C4' energy: -66.985
flat angles C4'-P-C4' energy: -89.362
flat angles P-C4'-P energy: -54.620
tors. eta vs tors. theta energy: -93.503
Dist. restrs. and SS energy: 8.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1121.412160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.412160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.155537 (E_RNA)
where:
Base-Base interactions energy: -757.703
where: short stacking energy: -307.158
Base-Backbone interact. energy: 0.821
local terms energy: -374.273708
where:
bonds (distance) C4'-P energy: -72.769
bonds (distance) P-C4' energy: -70.660
flat angles C4'-P-C4' energy: -75.792
flat angles P-C4'-P energy: -56.217
tors. eta vs tors. theta energy: -98.836
Dist. restrs. and SS energy: 9.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -1051.361124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.361124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.581216 (E_RNA)
where:
Base-Base interactions energy: -725.476
where: short stacking energy: -281.814
Base-Backbone interact. energy: -2.241
local terms energy: -328.864238
where:
bonds (distance) C4'-P energy: -67.655
bonds (distance) P-C4' energy: -51.623
flat angles C4'-P-C4' energy: -81.397
flat angles P-C4'-P energy: -36.349
tors. eta vs tors. theta energy: -91.840
Dist. restrs. and SS energy: 5.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -899.010494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.010494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.960846 (E_RNA)
where:
Base-Base interactions energy: -584.357
where: short stacking energy: -252.089
Base-Backbone interact. energy: -0.526
local terms energy: -328.077556
where:
bonds (distance) C4'-P energy: -60.248
bonds (distance) P-C4' energy: -65.563
flat angles C4'-P-C4' energy: -73.246
flat angles P-C4'-P energy: -50.354
tors. eta vs tors. theta energy: -78.665
Dist. restrs. and SS energy: 13.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -879.416877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.416877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.982060 (E_RNA)
where:
Base-Base interactions energy: -575.599
where: short stacking energy: -229.978
Base-Backbone interact. energy: -1.337
local terms energy: -308.045897
where:
bonds (distance) C4'-P energy: -71.152
bonds (distance) P-C4' energy: -64.948
flat angles C4'-P-C4' energy: -64.727
flat angles P-C4'-P energy: -47.196
tors. eta vs tors. theta energy: -60.023
Dist. restrs. and SS energy: 5.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -844.423617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.423617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.559702 (E_RNA)
where:
Base-Base interactions energy: -540.086
where: short stacking energy: -219.446
Base-Backbone interact. energy: -3.806
local terms energy: -316.666992
where:
bonds (distance) C4'-P energy: -65.068
bonds (distance) P-C4' energy: -72.216
flat angles C4'-P-C4' energy: -73.982
flat angles P-C4'-P energy: -40.487
tors. eta vs tors. theta energy: -64.915
Dist. restrs. and SS energy: 16.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -787.815657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.815657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.352114 (E_RNA)
where:
Base-Base interactions energy: -518.920
where: short stacking energy: -222.261
Base-Backbone interact. energy: -0.637
local terms energy: -275.794600
where:
bonds (distance) C4'-P energy: -44.684
bonds (distance) P-C4' energy: -62.735
flat angles C4'-P-C4' energy: -68.375
flat angles P-C4'-P energy: -36.500
tors. eta vs tors. theta energy: -63.501
Dist. restrs. and SS energy: 7.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -657.969260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.969260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.445939 (E_RNA)
where:
Base-Base interactions energy: -398.195
where: short stacking energy: -166.834
Base-Backbone interact. energy: 5.001
local terms energy: -279.251852
where:
bonds (distance) C4'-P energy: -63.815
bonds (distance) P-C4' energy: -50.783
flat angles C4'-P-C4' energy: -77.670
flat angles P-C4'-P energy: -41.117
tors. eta vs tors. theta energy: -45.867
Dist. restrs. and SS energy: 14.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1256.665078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.665078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.936942 (E_RNA)
where:
Base-Base interactions energy: -811.870
where: short stacking energy: -360.687
Base-Backbone interact. energy: -1.021
local terms energy: -445.045502
where:
bonds (distance) C4'-P energy: -75.361
bonds (distance) P-C4' energy: -80.323
flat angles C4'-P-C4' energy: -96.544
flat angles P-C4'-P energy: -63.554
tors. eta vs tors. theta energy: -129.264
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1244.308894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.308894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.830435 (E_RNA)
where:
Base-Base interactions energy: -819.130
where: short stacking energy: -340.569
Base-Backbone interact. energy: -1.393
local terms energy: -426.307381
where:
bonds (distance) C4'-P energy: -78.324
bonds (distance) P-C4' energy: -78.820
flat angles C4'-P-C4' energy: -86.873
flat angles P-C4'-P energy: -60.088
tors. eta vs tors. theta energy: -122.203
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1156.543112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.543112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.356919 (E_RNA)
where:
Base-Base interactions energy: -761.639
where: short stacking energy: -304.596
Base-Backbone interact. energy: 0.221
local terms energy: -406.938733
where:
bonds (distance) C4'-P energy: -70.011
bonds (distance) P-C4' energy: -77.593
flat angles C4'-P-C4' energy: -92.948
flat angles P-C4'-P energy: -59.865
tors. eta vs tors. theta energy: -106.522
Dist. restrs. and SS energy: 11.814 (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: 10
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1100.712744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.712744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.008628 (E_RNA)
where:
Base-Base interactions energy: -738.887
where: short stacking energy: -274.177
Base-Backbone interact. energy: -2.462
local terms energy: -364.659671
where:
bonds (distance) C4'-P energy: -60.580
bonds (distance) P-C4' energy: -82.898
flat angles C4'-P-C4' energy: -86.101
flat angles P-C4'-P energy: -45.961
tors. eta vs tors. theta energy: -89.119
Dist. restrs. and SS energy: 5.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -1072.738226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.738226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.446447 (E_RNA)
where:
Base-Base interactions energy: -709.804
where: short stacking energy: -302.617
Base-Backbone interact. energy: 1.448
local terms energy: -373.089885
where:
bonds (distance) C4'-P energy: -64.458
bonds (distance) P-C4' energy: -70.795
flat angles C4'-P-C4' energy: -79.949
flat angles P-C4'-P energy: -56.096
tors. eta vs tors. theta energy: -101.792
Dist. restrs. and SS energy: 8.708 (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: 4
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -911.060895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.060895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.339273 (E_RNA)
where:
Base-Base interactions energy: -572.608
where: short stacking energy: -238.442
Base-Backbone interact. energy: -0.558
local terms energy: -348.173541
where:
bonds (distance) C4'-P energy: -68.249
bonds (distance) P-C4' energy: -74.813
flat angles C4'-P-C4' energy: -72.757
flat angles P-C4'-P energy: -48.978
tors. eta vs tors. theta energy: -83.376
Dist. restrs. and SS energy: 10.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -921.364192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.364192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.738180 (E_RNA)
where:
Base-Base interactions energy: -606.439
where: short stacking energy: -236.113
Base-Backbone interact. energy: -1.439
local terms energy: -322.859460
where:
bonds (distance) C4'-P energy: -73.705
bonds (distance) P-C4' energy: -69.733
flat angles C4'-P-C4' energy: -65.792
flat angles P-C4'-P energy: -29.751
tors. eta vs tors. theta energy: -83.878
Dist. restrs. and SS energy: 9.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -880.481153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.481153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.448667 (E_RNA)
where:
Base-Base interactions energy: -580.136
where: short stacking energy: -234.952
Base-Backbone interact. energy: -1.536
local terms energy: -309.776916
where:
bonds (distance) C4'-P energy: -60.586
bonds (distance) P-C4' energy: -68.169
flat angles C4'-P-C4' energy: -70.699
flat angles P-C4'-P energy: -43.699
tors. eta vs tors. theta energy: -66.624
Dist. restrs. and SS energy: 10.968 (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: 2
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -778.299975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.299975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.836000 (E_RNA)
where:
Base-Base interactions energy: -509.363
where: short stacking energy: -231.497
Base-Backbone interact. energy: 0.138
local terms energy: -278.610545
where:
bonds (distance) C4'-P energy: -51.837
bonds (distance) P-C4' energy: -51.793
flat angles C4'-P-C4' energy: -61.771
flat angles P-C4'-P energy: -57.041
tors. eta vs tors. theta energy: -56.170
Dist. restrs. and SS energy: 9.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -694.754104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.754104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.970774 (E_RNA)
where:
Base-Base interactions energy: -455.393
where: short stacking energy: -202.682
Base-Backbone interact. energy: -0.368
local terms energy: -258.210553
where:
bonds (distance) C4'-P energy: -59.068
bonds (distance) P-C4' energy: -57.852
flat angles C4'-P-C4' energy: -61.926
flat angles P-C4'-P energy: -34.249
tors. eta vs tors. theta energy: -45.116
Dist. restrs. and SS energy: 19.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1263.065001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.065001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.704759 (E_RNA)
where:
Base-Base interactions energy: -825.080
where: short stacking energy: -360.750
Base-Backbone interact. energy: -1.033
local terms energy: -439.591429
where:
bonds (distance) C4'-P energy: -82.856
bonds (distance) P-C4' energy: -73.956
flat angles C4'-P-C4' energy: -91.064
flat angles P-C4'-P energy: -68.521
tors. eta vs tors. theta energy: -123.194
Dist. restrs. and SS energy: 2.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1230.682659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.682659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.743426 (E_RNA)
where:
Base-Base interactions energy: -825.935
where: short stacking energy: -352.431
Base-Backbone interact. energy: -0.194
local terms energy: -405.614549
where:
bonds (distance) C4'-P energy: -74.719
bonds (distance) P-C4' energy: -76.605
flat angles C4'-P-C4' energy: -89.378
flat angles P-C4'-P energy: -50.299
tors. eta vs tors. theta energy: -114.613
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: 3, replica: 7
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1166.198129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.198129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.684491 (E_RNA)
where:
Base-Base interactions energy: -790.847
where: short stacking energy: -338.647
Base-Backbone interact. energy: -1.356
local terms energy: -384.481544
where:
bonds (distance) C4'-P energy: -65.041
bonds (distance) P-C4' energy: -80.231
flat angles C4'-P-C4' energy: -83.395
flat angles P-C4'-P energy: -56.955
tors. eta vs tors. theta energy: -98.860
Dist. restrs. and SS energy: 10.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1149.377205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.377205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.704518 (E_RNA)
where:
Base-Base interactions energy: -754.504
where: short stacking energy: -324.274
Base-Backbone interact. energy: 0.302
local terms energy: -400.502735
where:
bonds (distance) C4'-P energy: -67.502
bonds (distance) P-C4' energy: -74.703
flat angles C4'-P-C4' energy: -88.759
flat angles P-C4'-P energy: -60.502
tors. eta vs tors. theta energy: -109.038
Dist. restrs. and SS energy: 5.327 (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: 10
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -1044.309610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.309610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.554073 (E_RNA)
where:
Base-Base interactions energy: -697.761
where: short stacking energy: -284.089
Base-Backbone interact. energy: -0.720
local terms energy: -352.072430
where:
bonds (distance) C4'-P energy: -60.147
bonds (distance) P-C4' energy: -72.025
flat angles C4'-P-C4' energy: -83.164
flat angles P-C4'-P energy: -46.491
tors. eta vs tors. theta energy: -90.245
Dist. restrs. and SS energy: 6.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -891.586899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.586899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.519268 (E_RNA)
where:
Base-Base interactions energy: -572.100
where: short stacking energy: -231.478
Base-Backbone interact. energy: -0.022
local terms energy: -329.397765
where:
bonds (distance) C4'-P energy: -58.984
bonds (distance) P-C4' energy: -82.295
flat angles C4'-P-C4' energy: -69.341
flat angles P-C4'-P energy: -50.523
tors. eta vs tors. theta energy: -68.255
Dist. restrs. and SS energy: 9.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -879.235650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.235650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.168200 (E_RNA)
where:
Base-Base interactions energy: -593.420
where: short stacking energy: -237.109
Base-Backbone interact. energy: -0.920
local terms energy: -295.828731
where:
bonds (distance) C4'-P energy: -61.373
bonds (distance) P-C4' energy: -51.370
flat angles C4'-P-C4' energy: -76.790
flat angles P-C4'-P energy: -47.071
tors. eta vs tors. theta energy: -59.226
Dist. restrs. and SS energy: 10.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -872.474573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.474573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.924415 (E_RNA)
where:
Base-Base interactions energy: -563.220
where: short stacking energy: -210.322
Base-Backbone interact. energy: 0.358
local terms energy: -315.062987
where:
bonds (distance) C4'-P energy: -82.582
bonds (distance) P-C4' energy: -65.272
flat angles C4'-P-C4' energy: -68.178
flat angles P-C4'-P energy: -32.080
tors. eta vs tors. theta energy: -66.951
Dist. restrs. and SS energy: 5.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -798.481009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.481009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.615128 (E_RNA)
where:
Base-Base interactions energy: -502.984
where: short stacking energy: -219.104
Base-Backbone interact. energy: 4.245
local terms energy: -311.876047
where:
bonds (distance) C4'-P energy: -54.602
bonds (distance) P-C4' energy: -75.859
flat angles C4'-P-C4' energy: -64.902
flat angles P-C4'-P energy: -49.074
tors. eta vs tors. theta energy: -67.439
Dist. restrs. and SS energy: 12.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -707.030584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.030584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.424695 (E_RNA)
where:
Base-Base interactions energy: -488.385
where: short stacking energy: -185.281
Base-Backbone interact. energy: 0.373
local terms energy: -238.412846
where:
bonds (distance) C4'-P energy: -46.093
bonds (distance) P-C4' energy: -47.608
flat angles C4'-P-C4' energy: -69.908
flat angles P-C4'-P energy: -33.948
tors. eta vs tors. theta energy: -40.855
Dist. restrs. and SS energy: 19.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1282.387667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.387667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.290908 (E_RNA)
where:
Base-Base interactions energy: -836.388
where: short stacking energy: -374.336
Base-Backbone interact. energy: -1.311
local terms energy: -446.591225
where:
bonds (distance) C4'-P energy: -86.073
bonds (distance) P-C4' energy: -75.709
flat angles C4'-P-C4' energy: -88.333
flat angles P-C4'-P energy: -64.417
tors. eta vs tors. theta energy: -132.060
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1217.530013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.530013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.194455 (E_RNA)
where:
Base-Base interactions energy: -812.047
where: short stacking energy: -351.216
Base-Backbone interact. energy: -0.963
local terms energy: -405.185056
where:
bonds (distance) C4'-P energy: -80.061
bonds (distance) P-C4' energy: -67.613
flat angles C4'-P-C4' energy: -82.806
flat angles P-C4'-P energy: -58.154
tors. eta vs tors. theta energy: -116.550
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: 7
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1171.680656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.680656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.197310 (E_RNA)
where:
Base-Base interactions energy: -782.665
where: short stacking energy: -310.519
Base-Backbone interact. energy: -1.197
local terms energy: -394.334814
where:
bonds (distance) C4'-P energy: -73.661
bonds (distance) P-C4' energy: -77.901
flat angles C4'-P-C4' energy: -83.827
flat angles P-C4'-P energy: -51.660
tors. eta vs tors. theta energy: -107.286
Dist. restrs. and SS energy: 6.517 (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: 26
Temperature: 1.050000
Total energy: -1114.974657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.974657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.202248 (E_RNA)
where:
Base-Base interactions energy: -744.497
where: short stacking energy: -298.161
Base-Backbone interact. energy: -1.051
local terms energy: -375.654429
where:
bonds (distance) C4'-P energy: -77.682
bonds (distance) P-C4' energy: -66.980
flat angles C4'-P-C4' energy: -79.713
flat angles P-C4'-P energy: -50.406
tors. eta vs tors. theta energy: -100.873
Dist. restrs. and SS energy: 6.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1049.054554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.054554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.825059 (E_RNA)
where:
Base-Base interactions energy: -677.399
where: short stacking energy: -299.580
Base-Backbone interact. energy: 0.060
local terms energy: -376.486156
where:
bonds (distance) C4'-P energy: -69.798
bonds (distance) P-C4' energy: -73.491
flat angles C4'-P-C4' energy: -92.087
flat angles P-C4'-P energy: -40.655
tors. eta vs tors. theta energy: -100.456
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: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -902.185234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.185234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.458380 (E_RNA)
where:
Base-Base interactions energy: -597.033
where: short stacking energy: -231.817
Base-Backbone interact. energy: -0.867
local terms energy: -315.558723
where:
bonds (distance) C4'-P energy: -63.913
bonds (distance) P-C4' energy: -73.174
flat angles C4'-P-C4' energy: -73.495
flat angles P-C4'-P energy: -44.863
tors. eta vs tors. theta energy: -60.113
Dist. restrs. and SS energy: 11.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -875.787793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.787793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.331268 (E_RNA)
where:
Base-Base interactions energy: -579.005
where: short stacking energy: -229.595
Base-Backbone interact. energy: 0.282
local terms energy: -307.608390
where:
bonds (distance) C4'-P energy: -72.606
bonds (distance) P-C4' energy: -57.898
flat angles C4'-P-C4' energy: -63.242
flat angles P-C4'-P energy: -42.031
tors. eta vs tors. theta energy: -71.831
Dist. restrs. and SS energy: 10.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -845.960590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.960590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.075208 (E_RNA)
where:
Base-Base interactions energy: -547.900
where: short stacking energy: -244.905
Base-Backbone interact. energy: 0.060
local terms energy: -303.235439
where:
bonds (distance) C4'-P energy: -62.393
bonds (distance) P-C4' energy: -70.312
flat angles C4'-P-C4' energy: -69.903
flat angles P-C4'-P energy: -35.702
tors. eta vs tors. theta energy: -64.924
Dist. restrs. and SS energy: 5.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -813.575268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.575268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.389945 (E_RNA)
where:
Base-Base interactions energy: -511.196
where: short stacking energy: -201.256
Base-Backbone interact. energy: -0.445
local terms energy: -305.748654
where:
bonds (distance) C4'-P energy: -74.029
bonds (distance) P-C4' energy: -65.489
flat angles C4'-P-C4' energy: -72.869
flat angles P-C4'-P energy: -40.292
tors. eta vs tors. theta energy: -53.070
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: 10, replica: 1
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -744.333962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.333962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.599835 (E_RNA)
where:
Base-Base interactions energy: -484.176
where: short stacking energy: -194.344
Base-Backbone interact. energy: 0.421
local terms energy: -270.844873
where:
bonds (distance) C4'-P energy: -56.230
bonds (distance) P-C4' energy: -65.193
flat angles C4'-P-C4' energy: -58.444
flat angles P-C4'-P energy: -35.684
tors. eta vs tors. theta energy: -55.293
Dist. restrs. and SS energy: 10.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1277.251612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.251612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.592205 (E_RNA)
where:
Base-Base interactions energy: -861.290
where: short stacking energy: -365.774
Base-Backbone interact. energy: -0.070
local terms energy: -418.232919
where:
bonds (distance) C4'-P energy: -79.402
bonds (distance) P-C4' energy: -73.968
flat angles C4'-P-C4' energy: -87.430
flat angles P-C4'-P energy: -65.609
tors. eta vs tors. theta energy: -111.824
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -1213.390457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.390457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.051491 (E_RNA)
where:
Base-Base interactions energy: -813.902
where: short stacking energy: -351.332
Base-Backbone interact. energy: -1.871
local terms energy: -404.279001
where:
bonds (distance) C4'-P energy: -67.832
bonds (distance) P-C4' energy: -82.825
flat angles C4'-P-C4' energy: -82.827
flat angles P-C4'-P energy: -54.327
tors. eta vs tors. theta energy: -116.468
Dist. restrs. and SS energy: 6.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1170.999224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.999224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.669747 (E_RNA)
where:
Base-Base interactions energy: -768.208
where: short stacking energy: -321.575
Base-Backbone interact. energy: -3.135
local terms energy: -401.326421
where:
bonds (distance) C4'-P energy: -72.632
bonds (distance) P-C4' energy: -75.054
flat angles C4'-P-C4' energy: -89.204
flat angles P-C4'-P energy: -55.137
tors. eta vs tors. theta energy: -109.299
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1108.010242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.010242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.494036 (E_RNA)
where:
Base-Base interactions energy: -726.047
where: short stacking energy: -290.479
Base-Backbone interact. energy: 3.794
local terms energy: -390.241315
where:
bonds (distance) C4'-P energy: -74.205
bonds (distance) P-C4' energy: -73.030
flat angles C4'-P-C4' energy: -84.992
flat angles P-C4'-P energy: -52.731
tors. eta vs tors. theta energy: -105.283
Dist. restrs. and SS energy: 4.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -1081.215949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.215949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.031585 (E_RNA)
where:
Base-Base interactions energy: -729.408
where: short stacking energy: -289.196
Base-Backbone interact. energy: 1.042
local terms energy: -357.665347
where:
bonds (distance) C4'-P energy: -69.784
bonds (distance) P-C4' energy: -79.089
flat angles C4'-P-C4' energy: -74.974
flat angles P-C4'-P energy: -58.364
tors. eta vs tors. theta energy: -75.454
Dist. restrs. and SS energy: 4.816 (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: 8
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -905.337683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.337683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.019080 (E_RNA)
where:
Base-Base interactions energy: -582.533
where: short stacking energy: -248.695
Base-Backbone interact. energy: 0.835
local terms energy: -326.321831
where:
bonds (distance) C4'-P energy: -67.936
bonds (distance) P-C4' energy: -70.405
flat angles C4'-P-C4' energy: -74.158
flat angles P-C4'-P energy: -43.804
tors. eta vs tors. theta energy: -70.018
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -897.526993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.526993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.280893 (E_RNA)
where:
Base-Base interactions energy: -581.410
where: short stacking energy: -231.794
Base-Backbone interact. energy: 2.042
local terms energy: -324.913068
where:
bonds (distance) C4'-P energy: -70.174
bonds (distance) P-C4' energy: -66.378
flat angles C4'-P-C4' energy: -75.376
flat angles P-C4'-P energy: -47.533
tors. eta vs tors. theta energy: -65.452
Dist. restrs. and SS energy: 6.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -890.952578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.952578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.574965 (E_RNA)
where:
Base-Base interactions energy: -586.429
where: short stacking energy: -209.527
Base-Backbone interact. energy: -1.764
local terms energy: -312.382403
where:
bonds (distance) C4'-P energy: -63.851
bonds (distance) P-C4' energy: -54.722
flat angles C4'-P-C4' energy: -76.193
flat angles P-C4'-P energy: -47.619
tors. eta vs tors. theta energy: -69.997
Dist. restrs. and SS energy: 9.622 (S_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: 27
Temperature: 1.300000
Total energy: -799.290282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.290282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.836833 (E_RNA)
where:
Base-Base interactions energy: -503.762
where: short stacking energy: -189.058
Base-Backbone interact. energy: -1.156
local terms energy: -299.918529
where:
bonds (distance) C4'-P energy: -64.639
bonds (distance) P-C4' energy: -71.933
flat angles C4'-P-C4' energy: -58.972
flat angles P-C4'-P energy: -55.190
tors. eta vs tors. theta energy: -49.185
Dist. restrs. and SS energy: 5.547 (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: 1
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -769.620629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.620629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.849617 (E_RNA)
where:
Base-Base interactions energy: -497.961
where: short stacking energy: -218.876
Base-Backbone interact. energy: -1.152
local terms energy: -288.736977
where:
bonds (distance) C4'-P energy: -48.103
bonds (distance) P-C4' energy: -69.156
flat angles C4'-P-C4' energy: -67.262
flat angles P-C4'-P energy: -39.898
tors. eta vs tors. theta energy: -64.317
Dist. restrs. and SS energy: 18.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1244.301746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.301746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.873783 (E_RNA)
where:
Base-Base interactions energy: -836.574
where: short stacking energy: -356.806
Base-Backbone interact. energy: 2.885
local terms energy: -415.184209
where:
bonds (distance) C4'-P energy: -79.272
bonds (distance) P-C4' energy: -71.140
flat angles C4'-P-C4' energy: -90.250
flat angles P-C4'-P energy: -52.056
tors. eta vs tors. theta energy: -122.466
Dist. restrs. and SS energy: 4.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1230.050749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.050749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.807977 (E_RNA)
where:
Base-Base interactions energy: -822.907
where: short stacking energy: -326.905
Base-Backbone interact. energy: -1.566
local terms energy: -408.334657
where:
bonds (distance) C4'-P energy: -76.242
bonds (distance) P-C4' energy: -66.685
flat angles C4'-P-C4' energy: -94.321
flat angles P-C4'-P energy: -62.916
tors. eta vs tors. theta energy: -108.170
Dist. restrs. and SS energy: 2.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1186.189997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.189997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.308864 (E_RNA)
where:
Base-Base interactions energy: -780.201
where: short stacking energy: -323.276
Base-Backbone interact. energy: -0.936
local terms energy: -406.171413
where:
bonds (distance) C4'-P energy: -85.060
bonds (distance) P-C4' energy: -73.184
flat angles C4'-P-C4' energy: -84.300
flat angles P-C4'-P energy: -55.961
tors. eta vs tors. theta energy: -107.667
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: 4, replica: 3
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1144.093360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.093360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.197022 (E_RNA)
where:
Base-Base interactions energy: -749.045
where: short stacking energy: -279.479
Base-Backbone interact. energy: -1.243
local terms energy: -396.908598
where:
bonds (distance) C4'-P energy: -74.968
bonds (distance) P-C4' energy: -83.081
flat angles C4'-P-C4' energy: -79.840
flat angles P-C4'-P energy: -51.587
tors. eta vs tors. theta energy: -107.432
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: 5, replica: 10
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -1060.488385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.488385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.814473 (E_RNA)
where:
Base-Base interactions energy: -713.243
where: short stacking energy: -273.599
Base-Backbone interact. energy: -2.286
local terms energy: -350.285986
where:
bonds (distance) C4'-P energy: -72.726
bonds (distance) P-C4' energy: -63.448
flat angles C4'-P-C4' energy: -83.224
flat angles P-C4'-P energy: -43.324
tors. eta vs tors. theta energy: -87.564
Dist. restrs. and SS energy: 5.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -940.913323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.913323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.631801 (E_RNA)
where:
Base-Base interactions energy: -598.469
where: short stacking energy: -251.327
Base-Backbone interact. energy: 3.017
local terms energy: -351.180263
where:
bonds (distance) C4'-P energy: -74.996
bonds (distance) P-C4' energy: -73.036
flat angles C4'-P-C4' energy: -81.620
flat angles P-C4'-P energy: -50.421
tors. eta vs tors. theta energy: -71.107
Dist. restrs. and SS energy: 5.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -915.050483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.050483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.310772 (E_RNA)
where:
Base-Base interactions energy: -608.355
where: short stacking energy: -232.257
Base-Backbone interact. energy: 1.283
local terms energy: -322.238614
where:
bonds (distance) C4'-P energy: -71.848
bonds (distance) P-C4' energy: -68.834
flat angles C4'-P-C4' energy: -72.084
flat angles P-C4'-P energy: -38.499
tors. eta vs tors. theta energy: -70.973
Dist. restrs. and SS energy: 14.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -863.771182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.771182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.566612 (E_RNA)
where:
Base-Base interactions energy: -556.746
where: short stacking energy: -228.673
Base-Backbone interact. energy: -1.217
local terms energy: -312.604474
where:
bonds (distance) C4'-P energy: -54.093
bonds (distance) P-C4' energy: -69.177
flat angles C4'-P-C4' energy: -68.256
flat angles P-C4'-P energy: -46.995
tors. eta vs tors. theta energy: -74.084
Dist. restrs. and SS energy: 6.795 (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: 1
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -826.355851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.355851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.060314 (E_RNA)
where:
Base-Base interactions energy: -524.581
where: short stacking energy: -222.895
Base-Backbone interact. energy: 0.013
local terms energy: -311.492379
where:
bonds (distance) C4'-P energy: -65.710
bonds (distance) P-C4' energy: -73.830
flat angles C4'-P-C4' energy: -63.776
flat angles P-C4'-P energy: -38.103
tors. eta vs tors. theta energy: -70.072
Dist. restrs. and SS energy: 9.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -747.803071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.803071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.337649 (E_RNA)
where:
Base-Base interactions energy: -456.015
where: short stacking energy: -174.375
Base-Backbone interact. energy: -0.360
local terms energy: -295.961755
where:
bonds (distance) C4'-P energy: -64.342
bonds (distance) P-C4' energy: -76.784
flat angles C4'-P-C4' energy: -67.314
flat angles P-C4'-P energy: -35.762
tors. eta vs tors. theta energy: -51.760
Dist. restrs. and SS energy: 4.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1264.605517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.605517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.421865 (E_RNA)
where:
Base-Base interactions energy: -851.839
where: short stacking energy: -353.782
Base-Backbone interact. energy: -1.675
local terms energy: -417.908434
where:
bonds (distance) C4'-P energy: -76.077
bonds (distance) P-C4' energy: -79.837
flat angles C4'-P-C4' energy: -83.855
flat angles P-C4'-P energy: -56.510
tors. eta vs tors. theta energy: -121.630
Dist. restrs. and SS energy: 6.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1194.951602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.951602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.910000 (E_RNA)
where:
Base-Base interactions energy: -775.152
where: short stacking energy: -335.056
Base-Backbone interact. energy: -0.771
local terms energy: -420.986657
where:
bonds (distance) C4'-P energy: -78.919
bonds (distance) P-C4' energy: -74.205
flat angles C4'-P-C4' energy: -93.103
flat angles P-C4'-P energy: -54.665
tors. eta vs tors. theta energy: -120.095
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1230.921954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.921954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.134434 (E_RNA)
where:
Base-Base interactions energy: -826.752
where: short stacking energy: -356.500
Base-Backbone interact. energy: -0.195
local terms energy: -406.187312
where:
bonds (distance) C4'-P energy: -67.016
bonds (distance) P-C4' energy: -61.146
flat angles C4'-P-C4' energy: -97.165
flat angles P-C4'-P energy: -58.453
tors. eta vs tors. theta energy: -122.408
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1139.225789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.225789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.758334 (E_RNA)
where:
Base-Base interactions energy: -747.024
where: short stacking energy: -300.546
Base-Backbone interact. energy: -2.423
local terms energy: -393.311639
where:
bonds (distance) C4'-P energy: -80.167
bonds (distance) P-C4' energy: -67.260
flat angles C4'-P-C4' energy: -84.111
flat angles P-C4'-P energy: -57.083
tors. eta vs tors. theta energy: -104.691
Dist. restrs. and SS energy: 3.533 (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: 29
Temperature: 1.100000
Total energy: -1024.038952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.038952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.538885 (E_RNA)
where:
Base-Base interactions energy: -666.653
where: short stacking energy: -272.876
Base-Backbone interact. energy: -2.147
local terms energy: -360.738881
where:
bonds (distance) C4'-P energy: -71.610
bonds (distance) P-C4' energy: -66.727
flat angles C4'-P-C4' energy: -78.717
flat angles P-C4'-P energy: -52.654
tors. eta vs tors. theta energy: -91.031
Dist. restrs. and SS energy: 5.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -952.872322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.872322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.909593 (E_RNA)
where:
Base-Base interactions energy: -621.293
where: short stacking energy: -257.187
Base-Backbone interact. energy: -0.403
local terms energy: -341.213164
where:
bonds (distance) C4'-P energy: -67.718
bonds (distance) P-C4' energy: -76.247
flat angles C4'-P-C4' energy: -73.520
flat angles P-C4'-P energy: -48.802
tors. eta vs tors. theta energy: -74.927
Dist. restrs. and SS energy: 10.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -883.899862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.899862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.423588 (E_RNA)
where:
Base-Base interactions energy: -578.786
where: short stacking energy: -233.736
Base-Backbone interact. energy: 1.975
local terms energy: -317.612744
where:
bonds (distance) C4'-P energy: -73.151
bonds (distance) P-C4' energy: -69.060
flat angles C4'-P-C4' energy: -70.891
flat angles P-C4'-P energy: -44.397
tors. eta vs tors. theta energy: -60.114
Dist. restrs. and SS energy: 10.524 (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: 4
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -857.255792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.255792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.476032 (E_RNA)
where:
Base-Base interactions energy: -539.023
where: short stacking energy: -224.604
Base-Backbone interact. energy: 2.503
local terms energy: -330.955736
where:
bonds (distance) C4'-P energy: -64.704
bonds (distance) P-C4' energy: -67.240
flat angles C4'-P-C4' energy: -71.550
flat angles P-C4'-P energy: -54.741
tors. eta vs tors. theta energy: -72.721
Dist. restrs. and SS energy: 10.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -791.431136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.431136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.591161 (E_RNA)
where:
Base-Base interactions energy: -533.011
where: short stacking energy: -211.182
Base-Backbone interact. energy: -1.110
local terms energy: -265.470646
where:
bonds (distance) C4'-P energy: -62.751
bonds (distance) P-C4' energy: -72.403
flat angles C4'-P-C4' energy: -47.722
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -60.359
Dist. restrs. and SS energy: 8.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -799.103184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.103184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.967038 (E_RNA)
where:
Base-Base interactions energy: -511.807
where: short stacking energy: -212.106
Base-Backbone interact. energy: -1.145
local terms energy: -295.015695
where:
bonds (distance) C4'-P energy: -57.824
bonds (distance) P-C4' energy: -57.598
flat angles C4'-P-C4' energy: -68.620
flat angles P-C4'-P energy: -49.993
tors. eta vs tors. theta energy: -60.981
Dist. restrs. and SS energy: 8.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1253.156908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.156908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.501983 (E_RNA)
where:
Base-Base interactions energy: -829.623
where: short stacking energy: -359.244
Base-Backbone interact. energy: -0.974
local terms energy: -428.905426
where:
bonds (distance) C4'-P energy: -81.088
bonds (distance) P-C4' energy: -81.514
flat angles C4'-P-C4' energy: -93.058
flat angles P-C4'-P energy: -44.110
tors. eta vs tors. theta energy: -129.136
Dist. restrs. and SS energy: 6.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1213.407726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.407726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.576598 (E_RNA)
where:
Base-Base interactions energy: -791.629
where: short stacking energy: -343.872
Base-Backbone interact. energy: 0.216
local terms energy: -425.163542
where:
bonds (distance) C4'-P energy: -78.726
bonds (distance) P-C4' energy: -82.155
flat angles C4'-P-C4' energy: -88.431
flat angles P-C4'-P energy: -62.766
tors. eta vs tors. theta energy: -113.087
Dist. restrs. and SS energy: 3.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1237.760134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.760134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.212361 (E_RNA)
where:
Base-Base interactions energy: -830.289
where: short stacking energy: -363.201
Base-Backbone interact. energy: -0.522
local terms energy: -407.401289
where:
bonds (distance) C4'-P energy: -64.771
bonds (distance) P-C4' energy: -72.439
flat angles C4'-P-C4' energy: -86.646
flat angles P-C4'-P energy: -59.199
tors. eta vs tors. theta energy: -124.346
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1151.055818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.055818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.699393 (E_RNA)
where:
Base-Base interactions energy: -748.371
where: short stacking energy: -291.358
Base-Backbone interact. energy: -1.523
local terms energy: -403.804629
where:
bonds (distance) C4'-P energy: -79.567
bonds (distance) P-C4' energy: -79.711
flat angles C4'-P-C4' energy: -88.352
flat angles P-C4'-P energy: -54.207
tors. eta vs tors. theta energy: -101.967
Dist. restrs. and SS energy: 2.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -1102.752519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.752519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.431749 (E_RNA)
where:
Base-Base interactions energy: -718.973
where: short stacking energy: -308.813
Base-Backbone interact. energy: -0.544
local terms energy: -386.914382
where:
bonds (distance) C4'-P energy: -69.587
bonds (distance) P-C4' energy: -66.353
flat angles C4'-P-C4' energy: -87.196
flat angles P-C4'-P energy: -58.530
tors. eta vs tors. theta energy: -105.248
Dist. restrs. and SS energy: 3.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -948.507038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.507038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.394908 (E_RNA)
where:
Base-Base interactions energy: -608.632
where: short stacking energy: -263.871
Base-Backbone interact. energy: 0.841
local terms energy: -348.603527
where:
bonds (distance) C4'-P energy: -61.426
bonds (distance) P-C4' energy: -84.038
flat angles C4'-P-C4' energy: -71.891
flat angles P-C4'-P energy: -47.079
tors. eta vs tors. theta energy: -84.169
Dist. restrs. and SS energy: 7.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -886.975447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.975447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.129030 (E_RNA)
where:
Base-Base interactions energy: -571.523
where: short stacking energy: -224.886
Base-Backbone interact. energy: -2.350
local terms energy: -322.256795
where:
bonds (distance) C4'-P energy: -63.078
bonds (distance) P-C4' energy: -77.243
flat angles C4'-P-C4' energy: -75.196
flat angles P-C4'-P energy: -44.312
tors. eta vs tors. theta energy: -62.428
Dist. restrs. and SS energy: 9.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -869.887219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.887219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.556326 (E_RNA)
where:
Base-Base interactions energy: -585.609
where: short stacking energy: -241.927
Base-Backbone interact. energy: 6.796
local terms energy: -304.743865
where:
bonds (distance) C4'-P energy: -60.230
bonds (distance) P-C4' energy: -73.711
flat angles C4'-P-C4' energy: -68.497
flat angles P-C4'-P energy: -40.208
tors. eta vs tors. theta energy: -62.097
Dist. restrs. and SS energy: 13.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -812.685097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.685097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.856755 (E_RNA)
where:
Base-Base interactions energy: -546.381
where: short stacking energy: -220.681
Base-Backbone interact. energy: -1.045
local terms energy: -276.431528
where:
bonds (distance) C4'-P energy: -44.688
bonds (distance) P-C4' energy: -62.419
flat angles C4'-P-C4' energy: -58.145
flat angles P-C4'-P energy: -39.164
tors. eta vs tors. theta energy: -72.016
Dist. restrs. and SS energy: 11.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -816.058187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.058187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.952411 (E_RNA)
where:
Base-Base interactions energy: -546.180
where: short stacking energy: -220.722
Base-Backbone interact. energy: 2.176
local terms energy: -280.947831
where:
bonds (distance) C4'-P energy: -66.677
bonds (distance) P-C4' energy: -56.297
flat angles C4'-P-C4' energy: -58.019
flat angles P-C4'-P energy: -37.705
tors. eta vs tors. theta energy: -62.249
Dist. restrs. and SS energy: 8.894 (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: 7
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1278.995609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.995609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.165529 (E_RNA)
where:
Base-Base interactions energy: -856.064
where: short stacking energy: -343.975
Base-Backbone interact. energy: -2.361
local terms energy: -428.739922
where:
bonds (distance) C4'-P energy: -72.127
bonds (distance) P-C4' energy: -82.363
flat angles C4'-P-C4' energy: -84.338
flat angles P-C4'-P energy: -64.102
tors. eta vs tors. theta energy: -125.810
Dist. restrs. and SS energy: 8.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1233.579685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.579685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.329863 (E_RNA)
where:
Base-Base interactions energy: -808.947
where: short stacking energy: -344.322
Base-Backbone interact. energy: 1.574
local terms energy: -427.956787
where:
bonds (distance) C4'-P energy: -77.480
bonds (distance) P-C4' energy: -84.495
flat angles C4'-P-C4' energy: -87.847
flat angles P-C4'-P energy: -65.342
tors. eta vs tors. theta energy: -112.792
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: 3, replica: 5
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1169.591290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.591290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.172509 (E_RNA)
where:
Base-Base interactions energy: -751.354
where: short stacking energy: -331.575
Base-Backbone interact. energy: -0.400
local terms energy: -419.417738
where:
bonds (distance) C4'-P energy: -88.344
bonds (distance) P-C4' energy: -76.056
flat angles C4'-P-C4' energy: -88.751
flat angles P-C4'-P energy: -54.921
tors. eta vs tors. theta energy: -111.346
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1118.939892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.939892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.693340 (E_RNA)
where:
Base-Base interactions energy: -751.949
where: short stacking energy: -313.362
Base-Backbone interact. energy: -2.095
local terms energy: -368.649717
where:
bonds (distance) C4'-P energy: -68.639
bonds (distance) P-C4' energy: -64.034
flat angles C4'-P-C4' energy: -78.605
flat angles P-C4'-P energy: -55.989
tors. eta vs tors. theta energy: -101.383
Dist. restrs. and SS energy: 3.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -1086.033370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.033370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.656709 (E_RNA)
where:
Base-Base interactions energy: -720.254
where: short stacking energy: -285.769
Base-Backbone interact. energy: -1.045
local terms energy: -369.357769
where:
bonds (distance) C4'-P energy: -63.163
bonds (distance) P-C4' energy: -78.932
flat angles C4'-P-C4' energy: -78.009
flat angles P-C4'-P energy: -50.341
tors. eta vs tors. theta energy: -98.913
Dist. restrs. and SS energy: 4.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -943.305464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.305464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.440355 (E_RNA)
where:
Base-Base interactions energy: -606.445
where: short stacking energy: -257.391
Base-Backbone interact. energy: -2.881
local terms energy: -343.114581
where:
bonds (distance) C4'-P energy: -62.930
bonds (distance) P-C4' energy: -75.212
flat angles C4'-P-C4' energy: -70.237
flat angles P-C4'-P energy: -57.510
tors. eta vs tors. theta energy: -77.227
Dist. restrs. and SS energy: 9.135 (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: 8
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -904.961855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.961855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.361575 (E_RNA)
where:
Base-Base interactions energy: -587.141
where: short stacking energy: -229.820
Base-Backbone interact. energy: 1.714
local terms energy: -322.934176
where:
bonds (distance) C4'-P energy: -75.942
bonds (distance) P-C4' energy: -59.242
flat angles C4'-P-C4' energy: -64.755
flat angles P-C4'-P energy: -49.428
tors. eta vs tors. theta energy: -73.567
Dist. restrs. and SS energy: 3.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -892.049758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.049758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.059566 (E_RNA)
where:
Base-Base interactions energy: -588.070
where: short stacking energy: -229.039
Base-Backbone interact. energy: 0.871
local terms energy: -313.860195
where:
bonds (distance) C4'-P energy: -74.908
bonds (distance) P-C4' energy: -65.160
flat angles C4'-P-C4' energy: -57.894
flat angles P-C4'-P energy: -44.321
tors. eta vs tors. theta energy: -71.578
Dist. restrs. and SS energy: 9.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -854.352563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.352563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.559327 (E_RNA)
where:
Base-Base interactions energy: -549.035
where: short stacking energy: -239.659
Base-Backbone interact. energy: -0.343
local terms energy: -310.180982
where:
bonds (distance) C4'-P energy: -54.650
bonds (distance) P-C4' energy: -68.427
flat angles C4'-P-C4' energy: -69.886
flat angles P-C4'-P energy: -37.139
tors. eta vs tors. theta energy: -80.079
Dist. restrs. and SS energy: 5.207 (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: 6
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -789.747017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.747017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.847075 (E_RNA)
where:
Base-Base interactions energy: -521.584
where: short stacking energy: -195.225
Base-Backbone interact. energy: 3.548
local terms energy: -280.810594
where:
bonds (distance) C4'-P energy: -59.074
bonds (distance) P-C4' energy: -72.274
flat angles C4'-P-C4' energy: -55.086
flat angles P-C4'-P energy: -36.676
tors. eta vs tors. theta energy: -57.700
Dist. restrs. and SS energy: 9.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1272.537494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.537494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.050971 (E_RNA)
where:
Base-Base interactions energy: -845.501
where: short stacking energy: -371.104
Base-Backbone interact. energy: -0.914
local terms energy: -427.635677
where:
bonds (distance) C4'-P energy: -72.996
bonds (distance) P-C4' energy: -83.288
flat angles C4'-P-C4' energy: -90.250
flat angles P-C4'-P energy: -60.120
tors. eta vs tors. theta energy: -120.981
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1233.968488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.968488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.271935 (E_RNA)
where:
Base-Base interactions energy: -831.288
where: short stacking energy: -327.923
Base-Backbone interact. energy: 0.807
local terms energy: -411.791267
where:
bonds (distance) C4'-P energy: -75.738
bonds (distance) P-C4' energy: -78.230
flat angles C4'-P-C4' energy: -86.343
flat angles P-C4'-P energy: -52.790
tors. eta vs tors. theta energy: -118.690
Dist. restrs. and SS energy: 8.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1165.283941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.283941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.757806 (E_RNA)
where:
Base-Base interactions energy: -782.072
where: short stacking energy: -339.337
Base-Backbone interact. energy: -1.074
local terms energy: -385.611321
where:
bonds (distance) C4'-P energy: -75.098
bonds (distance) P-C4' energy: -69.321
flat angles C4'-P-C4' energy: -79.698
flat angles P-C4'-P energy: -45.530
tors. eta vs tors. theta energy: -115.965
Dist. restrs. and SS energy: 3.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1113.229840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.229840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.781942 (E_RNA)
where:
Base-Base interactions energy: -738.782
where: short stacking energy: -306.982
Base-Backbone interact. energy: -1.742
local terms energy: -374.257899
where:
bonds (distance) C4'-P energy: -69.208
bonds (distance) P-C4' energy: -76.133
flat angles C4'-P-C4' energy: -86.811
flat angles P-C4'-P energy: -46.495
tors. eta vs tors. theta energy: -95.611
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -1095.342162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.342162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.828458 (E_RNA)
where:
Base-Base interactions energy: -743.140
where: short stacking energy: -277.491
Base-Backbone interact. energy: -1.659
local terms energy: -358.029484
where:
bonds (distance) C4'-P energy: -54.830
bonds (distance) P-C4' energy: -67.981
flat angles C4'-P-C4' energy: -84.264
flat angles P-C4'-P energy: -54.357
tors. eta vs tors. theta energy: -96.597
Dist. restrs. and SS energy: 7.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -934.029204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.029204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.481718 (E_RNA)
where:
Base-Base interactions energy: -597.521
where: short stacking energy: -243.457
Base-Backbone interact. energy: -1.535
local terms energy: -338.425940
where:
bonds (distance) C4'-P energy: -67.097
bonds (distance) P-C4' energy: -73.998
flat angles C4'-P-C4' energy: -74.838
flat angles P-C4'-P energy: -46.609
tors. eta vs tors. theta energy: -75.883
Dist. restrs. and SS energy: 3.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -947.128344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.128344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.219108 (E_RNA)
where:
Base-Base interactions energy: -644.631
where: short stacking energy: -265.553
Base-Backbone interact. energy: 5.063
local terms energy: -316.651528
where:
bonds (distance) C4'-P energy: -53.808
bonds (distance) P-C4' energy: -53.534
flat angles C4'-P-C4' energy: -72.390
flat angles P-C4'-P energy: -49.384
tors. eta vs tors. theta energy: -87.535
Dist. restrs. and SS energy: 9.091 (S_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: 32
Temperature: 1.250000
Total energy: -879.593045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.593045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.221991 (E_RNA)
where:
Base-Base interactions energy: -556.156
where: short stacking energy: -217.882
Base-Backbone interact. energy: -0.861
local terms energy: -334.205502
where:
bonds (distance) C4'-P energy: -74.793
bonds (distance) P-C4' energy: -75.006
flat angles C4'-P-C4' energy: -68.971
flat angles P-C4'-P energy: -45.439
tors. eta vs tors. theta energy: -69.997
Dist. restrs. and SS energy: 11.629 (S_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: 32
Temperature: 1.300000
Total energy: -820.916036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.916036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.566582 (E_RNA)
where:
Base-Base interactions energy: -520.530
where: short stacking energy: -216.911
Base-Backbone interact. energy: -0.141
local terms energy: -307.896200
where:
bonds (distance) C4'-P energy: -61.226
bonds (distance) P-C4' energy: -72.114
flat angles C4'-P-C4' energy: -66.368
flat angles P-C4'-P energy: -39.698
tors. eta vs tors. theta energy: -68.490
Dist. restrs. and SS energy: 7.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -822.262230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.262230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.015281 (E_RNA)
where:
Base-Base interactions energy: -545.159
where: short stacking energy: -233.426
Base-Backbone interact. energy: -0.628
local terms energy: -282.228052
where:
bonds (distance) C4'-P energy: -50.000
bonds (distance) P-C4' energy: -52.829
flat angles C4'-P-C4' energy: -51.336
flat angles P-C4'-P energy: -41.552
tors. eta vs tors. theta energy: -86.511
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: 1, replica: 9
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1281.878826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.878826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.839125 (E_RNA)
where:
Base-Base interactions energy: -865.566
where: short stacking energy: -363.568
Base-Backbone interact. energy: -1.834
local terms energy: -415.439476
where:
bonds (distance) C4'-P energy: -76.250
bonds (distance) P-C4' energy: -75.089
flat angles C4'-P-C4' energy: -76.712
flat angles P-C4'-P energy: -63.344
tors. eta vs tors. theta energy: -124.045
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: 2, replica: 5
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1209.061280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.061280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.481945 (E_RNA)
where:
Base-Base interactions energy: -788.205
where: short stacking energy: -356.329
Base-Backbone interact. energy: -1.439
local terms energy: -420.838520
where:
bonds (distance) C4'-P energy: -74.818
bonds (distance) P-C4' energy: -81.636
flat angles C4'-P-C4' energy: -88.260
flat angles P-C4'-P energy: -54.558
tors. eta vs tors. theta energy: -121.567
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: 3, replica: 7
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1217.764602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.764602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.484194 (E_RNA)
where:
Base-Base interactions energy: -820.097
where: short stacking energy: -332.129
Base-Backbone interact. energy: -0.874
local terms energy: -402.512629
where:
bonds (distance) C4'-P energy: -74.505
bonds (distance) P-C4' energy: -59.249
flat angles C4'-P-C4' energy: -88.442
flat angles P-C4'-P energy: -61.658
tors. eta vs tors. theta energy: -118.659
Dist. restrs. and SS energy: 5.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -1126.589661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.589661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.247096 (E_RNA)
where:
Base-Base interactions energy: -746.294
where: short stacking energy: -289.993
Base-Backbone interact. energy: -1.658
local terms energy: -385.295122
where:
bonds (distance) C4'-P energy: -68.052
bonds (distance) P-C4' energy: -74.981
flat angles C4'-P-C4' energy: -81.733
flat angles P-C4'-P energy: -63.157
tors. eta vs tors. theta energy: -97.372
Dist. restrs. and SS energy: 6.657 (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: 3
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -1110.665490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.665490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.693269 (E_RNA)
where:
Base-Base interactions energy: -746.275
where: short stacking energy: -322.598
Base-Backbone interact. energy: -0.458
local terms energy: -369.960109
where:
bonds (distance) C4'-P energy: -73.789
bonds (distance) P-C4' energy: -59.927
flat angles C4'-P-C4' energy: -77.639
flat angles P-C4'-P energy: -55.877
tors. eta vs tors. theta energy: -102.728
Dist. restrs. and SS energy: 6.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -976.584790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.584790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.005350 (E_RNA)
where:
Base-Base interactions energy: -626.871
where: short stacking energy: -251.893
Base-Backbone interact. energy: -2.039
local terms energy: -354.095479
where:
bonds (distance) C4'-P energy: -63.786
bonds (distance) P-C4' energy: -79.587
flat angles C4'-P-C4' energy: -70.421
flat angles P-C4'-P energy: -50.882
tors. eta vs tors. theta energy: -89.420
Dist. restrs. and SS energy: 6.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -922.767209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.767209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.130044 (E_RNA)
where:
Base-Base interactions energy: -582.374
where: short stacking energy: -240.792
Base-Backbone interact. energy: -1.827
local terms energy: -346.928361
where:
bonds (distance) C4'-P energy: -70.249
bonds (distance) P-C4' energy: -76.347
flat angles C4'-P-C4' energy: -76.216
flat angles P-C4'-P energy: -48.990
tors. eta vs tors. theta energy: -75.126
Dist. restrs. and SS energy: 8.363 (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: 4
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -871.364954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.364954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.758491 (E_RNA)
where:
Base-Base interactions energy: -551.337
where: short stacking energy: -218.351
Base-Backbone interact. energy: -0.475
local terms energy: -329.946346
where:
bonds (distance) C4'-P energy: -66.808
bonds (distance) P-C4' energy: -80.843
flat angles C4'-P-C4' energy: -60.793
flat angles P-C4'-P energy: -45.746
tors. eta vs tors. theta energy: -75.757
Dist. restrs. and SS energy: 10.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -828.776043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.776043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.760429 (E_RNA)
where:
Base-Base interactions energy: -558.374
where: short stacking energy: -226.900
Base-Backbone interact. energy: -1.415
local terms energy: -275.971755
where:
bonds (distance) C4'-P energy: -58.430
bonds (distance) P-C4' energy: -62.668
flat angles C4'-P-C4' energy: -62.653
flat angles P-C4'-P energy: -34.526
tors. eta vs tors. theta energy: -57.695
Dist. restrs. and SS energy: 6.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -824.566851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.566851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.541370 (E_RNA)
where:
Base-Base interactions energy: -530.030
where: short stacking energy: -215.112
Base-Backbone interact. energy: 2.583
local terms energy: -303.094421
where:
bonds (distance) C4'-P energy: -75.380
bonds (distance) P-C4' energy: -59.165
flat angles C4'-P-C4' energy: -69.042
flat angles P-C4'-P energy: -44.422
tors. eta vs tors. theta energy: -55.085
Dist. restrs. and SS energy: 5.975 (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: 5
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1238.781259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.781259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.438424 (E_RNA)
where:
Base-Base interactions energy: -800.374
where: short stacking energy: -355.252
Base-Backbone interact. energy: -0.819
local terms energy: -439.244955
where:
bonds (distance) C4'-P energy: -83.731
bonds (distance) P-C4' energy: -80.159
flat angles C4'-P-C4' energy: -90.113
flat angles P-C4'-P energy: -62.371
tors. eta vs tors. theta energy: -122.871
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1253.951512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.951512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.044651 (E_RNA)
where:
Base-Base interactions energy: -849.206
where: short stacking energy: -370.322
Base-Backbone interact. energy: 0.963
local terms energy: -406.801876
where:
bonds (distance) C4'-P energy: -77.326
bonds (distance) P-C4' energy: -62.505
flat angles C4'-P-C4' energy: -85.833
flat angles P-C4'-P energy: -54.996
tors. eta vs tors. theta energy: -126.142
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: 3, replica: 7
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1193.786967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.786967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.321077 (E_RNA)
where:
Base-Base interactions energy: -778.466
where: short stacking energy: -317.518
Base-Backbone interact. energy: -1.826
local terms energy: -420.028762
where:
bonds (distance) C4'-P energy: -72.489
bonds (distance) P-C4' energy: -77.240
flat angles C4'-P-C4' energy: -87.232
flat angles P-C4'-P energy: -61.949
tors. eta vs tors. theta energy: -121.119
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1138.968321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.968321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.505650 (E_RNA)
where:
Base-Base interactions energy: -746.658
where: short stacking energy: -303.526
Base-Backbone interact. energy: -1.124
local terms energy: -397.724126
where:
bonds (distance) C4'-P energy: -72.766
bonds (distance) P-C4' energy: -72.703
flat angles C4'-P-C4' energy: -95.864
flat angles P-C4'-P energy: -55.612
tors. eta vs tors. theta energy: -100.779
Dist. restrs. and SS energy: 6.537 (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: 3
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -1064.131717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.131717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.223863 (E_RNA)
where:
Base-Base interactions energy: -695.917
where: short stacking energy: -273.911
Base-Backbone interact. energy: -3.507
local terms energy: -368.799789
where:
bonds (distance) C4'-P energy: -66.046
bonds (distance) P-C4' energy: -78.726
flat angles C4'-P-C4' energy: -75.020
flat angles P-C4'-P energy: -51.133
tors. eta vs tors. theta energy: -97.875
Dist. restrs. and SS energy: 4.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -963.294794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.294794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.367015 (E_RNA)
where:
Base-Base interactions energy: -629.135
where: short stacking energy: -276.808
Base-Backbone interact. energy: -0.773
local terms energy: -343.459602
where:
bonds (distance) C4'-P energy: -71.178
bonds (distance) P-C4' energy: -69.820
flat angles C4'-P-C4' energy: -67.579
flat angles P-C4'-P energy: -51.332
tors. eta vs tors. theta energy: -83.550
Dist. restrs. and SS energy: 10.072 (S_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: 34
Temperature: 1.200000
Total energy: -920.313308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.313308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.419737 (E_RNA)
where:
Base-Base interactions energy: -634.928
where: short stacking energy: -255.838
Base-Backbone interact. energy: 1.285
local terms energy: -292.776165
where:
bonds (distance) C4'-P energy: -71.175
bonds (distance) P-C4' energy: -61.421
flat angles C4'-P-C4' energy: -56.634
flat angles P-C4'-P energy: -37.220
tors. eta vs tors. theta energy: -66.326
Dist. restrs. and SS energy: 6.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -895.253921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.253921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.695924 (E_RNA)
where:
Base-Base interactions energy: -575.221
where: short stacking energy: -254.116
Base-Backbone interact. energy: -0.046
local terms energy: -323.428999
where:
bonds (distance) C4'-P energy: -55.559
bonds (distance) P-C4' energy: -69.762
flat angles C4'-P-C4' energy: -70.280
flat angles P-C4'-P energy: -47.963
tors. eta vs tors. theta energy: -79.865
Dist. restrs. and SS energy: 3.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -854.065632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.065632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.773413 (E_RNA)
where:
Base-Base interactions energy: -561.629
where: short stacking energy: -219.277
Base-Backbone interact. energy: -1.862
local terms energy: -301.281941
where:
bonds (distance) C4'-P energy: -43.527
bonds (distance) P-C4' energy: -62.870
flat angles C4'-P-C4' energy: -69.309
flat angles P-C4'-P energy: -51.554
tors. eta vs tors. theta energy: -74.021
Dist. restrs. and SS energy: 10.708 (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: 1
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -818.292961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.292961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.118634 (E_RNA)
where:
Base-Base interactions energy: -555.868
where: short stacking energy: -215.771
Base-Backbone interact. energy: -0.616
local terms energy: -273.635440
where:
bonds (distance) C4'-P energy: -41.913
bonds (distance) P-C4' energy: -61.448
flat angles C4'-P-C4' energy: -66.331
flat angles P-C4'-P energy: -36.004
tors. eta vs tors. theta energy: -67.940
Dist. restrs. and SS energy: 11.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1255.177873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.177873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.994000 (E_RNA)
where:
Base-Base interactions energy: -849.915
where: short stacking energy: -357.482
Base-Backbone interact. energy: -1.120
local terms energy: -404.958564
where:
bonds (distance) C4'-P energy: -80.492
bonds (distance) P-C4' energy: -74.379
flat angles C4'-P-C4' energy: -86.360
flat angles P-C4'-P energy: -54.475
tors. eta vs tors. theta energy: -109.254
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: 2, replica: 9
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1264.378755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.378755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.175346 (E_RNA)
where:
Base-Base interactions energy: -848.730
where: short stacking energy: -358.906
Base-Backbone interact. energy: 1.334
local terms energy: -418.779851
where:
bonds (distance) C4'-P energy: -69.216
bonds (distance) P-C4' energy: -77.186
flat angles C4'-P-C4' energy: -86.411
flat angles P-C4'-P energy: -63.609
tors. eta vs tors. theta energy: -122.358
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1172.974360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.974360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.200656 (E_RNA)
where:
Base-Base interactions energy: -772.788
where: short stacking energy: -330.340
Base-Backbone interact. energy: -0.551
local terms energy: -405.861940
where:
bonds (distance) C4'-P energy: -71.232
bonds (distance) P-C4' energy: -77.782
flat angles C4'-P-C4' energy: -81.368
flat angles P-C4'-P energy: -56.241
tors. eta vs tors. theta energy: -119.239
Dist. restrs. and SS energy: 6.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1153.817128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.817128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.494316 (E_RNA)
where:
Base-Base interactions energy: -778.097
where: short stacking energy: -325.465
Base-Backbone interact. energy: -1.796
local terms energy: -376.602002
where:
bonds (distance) C4'-P energy: -67.850
bonds (distance) P-C4' energy: -56.673
flat angles C4'-P-C4' energy: -87.164
flat angles P-C4'-P energy: -58.969
tors. eta vs tors. theta energy: -105.946
Dist. restrs. and SS energy: 2.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1080.021868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.021868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.755115 (E_RNA)
where:
Base-Base interactions energy: -717.215
where: short stacking energy: -293.574
Base-Backbone interact. energy: -1.225
local terms energy: -366.314958
where:
bonds (distance) C4'-P energy: -64.860
bonds (distance) P-C4' energy: -75.960
flat angles C4'-P-C4' energy: -78.576
flat angles P-C4'-P energy: -55.201
tors. eta vs tors. theta energy: -91.717
Dist. restrs. and SS energy: 4.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -978.188417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.188417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.453767 (E_RNA)
where:
Base-Base interactions energy: -642.676
where: short stacking energy: -258.024
Base-Backbone interact. energy: -1.264
local terms energy: -341.513751
where:
bonds (distance) C4'-P energy: -62.050
bonds (distance) P-C4' energy: -78.225
flat angles C4'-P-C4' energy: -63.184
flat angles P-C4'-P energy: -49.117
tors. eta vs tors. theta energy: -88.939
Dist. restrs. and SS energy: 7.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -924.773772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.773772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.749376 (E_RNA)
where:
Base-Base interactions energy: -606.461
where: short stacking energy: -242.870
Base-Backbone interact. energy: -1.775
local terms energy: -320.513127
where:
bonds (distance) C4'-P energy: -63.535
bonds (distance) P-C4' energy: -63.971
flat angles C4'-P-C4' energy: -76.058
flat angles P-C4'-P energy: -44.772
tors. eta vs tors. theta energy: -72.178
Dist. restrs. and SS energy: 3.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -876.846294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.846294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.107074 (E_RNA)
where:
Base-Base interactions energy: -570.832
where: short stacking energy: -246.676
Base-Backbone interact. energy: 2.631
local terms energy: -315.906191
where:
bonds (distance) C4'-P energy: -71.390
bonds (distance) P-C4' energy: -67.301
flat angles C4'-P-C4' energy: -70.105
flat angles P-C4'-P energy: -44.830
tors. eta vs tors. theta energy: -62.281
Dist. restrs. and SS energy: 7.261 (S_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: 35
Temperature: 1.300000
Total energy: -876.738632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.738632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.739320 (E_RNA)
where:
Base-Base interactions energy: -585.882
where: short stacking energy: -225.209
Base-Backbone interact. energy: -0.226
local terms energy: -295.631699
where:
bonds (distance) C4'-P energy: -58.682
bonds (distance) P-C4' energy: -63.552
flat angles C4'-P-C4' energy: -68.333
flat angles P-C4'-P energy: -34.931
tors. eta vs tors. theta energy: -70.133
Dist. restrs. and SS energy: 5.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -841.574732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.574732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.898076 (E_RNA)
where:
Base-Base interactions energy: -548.557
where: short stacking energy: -214.835
Base-Backbone interact. energy: -2.562
local terms energy: -294.778485
where:
bonds (distance) C4'-P energy: -64.503
bonds (distance) P-C4' energy: -52.456
flat angles C4'-P-C4' energy: -67.195
flat angles P-C4'-P energy: -44.762
tors. eta vs tors. theta energy: -65.862
Dist. restrs. and SS energy: 4.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -1283.008546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.008546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.048878 (E_RNA)
where:
Base-Base interactions energy: -855.613
where: short stacking energy: -373.965
Base-Backbone interact. energy: 0.770
local terms energy: -431.205820
where:
bonds (distance) C4'-P energy: -78.590
bonds (distance) P-C4' energy: -61.425
flat angles C4'-P-C4' energy: -97.614
flat angles P-C4'-P energy: -65.164
tors. eta vs tors. theta energy: -128.413
Dist. restrs. and SS energy: 3.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1206.897135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.897135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.114431 (E_RNA)
where:
Base-Base interactions energy: -810.504
where: short stacking energy: -337.049
Base-Backbone interact. energy: -3.370
local terms energy: -394.241162
where:
bonds (distance) C4'-P energy: -70.440
bonds (distance) P-C4' energy: -73.754
flat angles C4'-P-C4' energy: -81.612
flat angles P-C4'-P energy: -56.738
tors. eta vs tors. theta energy: -111.697
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1170.634763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.634763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.656499 (E_RNA)
where:
Base-Base interactions energy: -772.619
where: short stacking energy: -321.274
Base-Backbone interact. energy: -2.713
local terms energy: -406.324118
where:
bonds (distance) C4'-P energy: -85.857
bonds (distance) P-C4' energy: -71.039
flat angles C4'-P-C4' energy: -85.081
flat angles P-C4'-P energy: -54.525
tors. eta vs tors. theta energy: -109.822
Dist. restrs. and SS energy: 11.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1140.950859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.950859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.505957 (E_RNA)
where:
Base-Base interactions energy: -768.616
where: short stacking energy: -320.554
Base-Backbone interact. energy: -0.406
local terms energy: -377.484121
where:
bonds (distance) C4'-P energy: -72.845
bonds (distance) P-C4' energy: -75.332
flat angles C4'-P-C4' energy: -69.924
flat angles P-C4'-P energy: -49.971
tors. eta vs tors. theta energy: -109.413
Dist. restrs. and SS energy: 5.555 (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: 10
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -1103.431086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.431086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.675157 (E_RNA)
where:
Base-Base interactions energy: -726.250
where: short stacking energy: -302.333
Base-Backbone interact. energy: -0.467
local terms energy: -380.957953
where:
bonds (distance) C4'-P energy: -73.908
bonds (distance) P-C4' energy: -69.829
flat angles C4'-P-C4' energy: -85.050
flat angles P-C4'-P energy: -57.457
tors. eta vs tors. theta energy: -94.714
Dist. restrs. and SS energy: 4.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -966.963791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.963791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.907883 (E_RNA)
where:
Base-Base interactions energy: -648.932
where: short stacking energy: -272.148
Base-Backbone interact. energy: -1.294
local terms energy: -323.681880
where:
bonds (distance) C4'-P energy: -54.482
bonds (distance) P-C4' energy: -60.767
flat angles C4'-P-C4' energy: -70.845
flat angles P-C4'-P energy: -50.142
tors. eta vs tors. theta energy: -87.447
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -913.186089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.186089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.886386 (E_RNA)
where:
Base-Base interactions energy: -587.356
where: short stacking energy: -261.047
Base-Backbone interact. energy: -0.358
local terms energy: -334.171620
where:
bonds (distance) C4'-P energy: -61.406
bonds (distance) P-C4' energy: -67.616
flat angles C4'-P-C4' energy: -77.616
flat angles P-C4'-P energy: -47.330
tors. eta vs tors. theta energy: -80.204
Dist. restrs. and SS energy: 8.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -890.320785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.320785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.072887 (E_RNA)
where:
Base-Base interactions energy: -573.862
where: short stacking energy: -219.609
Base-Backbone interact. energy: -0.633
local terms energy: -321.578152
where:
bonds (distance) C4'-P energy: -68.267
bonds (distance) P-C4' energy: -66.352
flat angles C4'-P-C4' energy: -66.730
flat angles P-C4'-P energy: -39.264
tors. eta vs tors. theta energy: -80.965
Dist. restrs. and SS energy: 5.752 (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: 1
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -852.141024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.141024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.285423 (E_RNA)
where:
Base-Base interactions energy: -556.478
where: short stacking energy: -209.352
Base-Backbone interact. energy: -0.449
local terms energy: -300.359328
where:
bonds (distance) C4'-P energy: -63.821
bonds (distance) P-C4' energy: -59.286
flat angles C4'-P-C4' energy: -70.858
flat angles P-C4'-P energy: -41.203
tors. eta vs tors. theta energy: -65.192
Dist. restrs. and SS energy: 5.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -834.796361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.796361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.064638 (E_RNA)
where:
Base-Base interactions energy: -568.858
where: short stacking energy: -231.621
Base-Backbone interact. energy: -1.541
local terms energy: -272.665239
where:
bonds (distance) C4'-P energy: -45.741
bonds (distance) P-C4' energy: -56.909
flat angles C4'-P-C4' energy: -60.150
flat angles P-C4'-P energy: -40.599
tors. eta vs tors. theta energy: -69.266
Dist. restrs. and SS energy: 8.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1268.115212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.115212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.024650 (E_RNA)
where:
Base-Base interactions energy: -845.317
where: short stacking energy: -357.954
Base-Backbone interact. energy: -2.286
local terms energy: -422.421561
where:
bonds (distance) C4'-P energy: -83.029
bonds (distance) P-C4' energy: -69.791
flat angles C4'-P-C4' energy: -86.853
flat angles P-C4'-P energy: -55.376
tors. eta vs tors. theta energy: -127.372
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: 2, replica: 7
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1236.797536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.797536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.024127 (E_RNA)
where:
Base-Base interactions energy: -822.552
where: short stacking energy: -346.840
Base-Backbone interact. energy: -1.130
local terms energy: -418.342083
where:
bonds (distance) C4'-P energy: -76.091
bonds (distance) P-C4' energy: -70.736
flat angles C4'-P-C4' energy: -86.157
flat angles P-C4'-P energy: -62.134
tors. eta vs tors. theta energy: -123.225
Dist. restrs. and SS energy: 5.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1172.796297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.796297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.999255 (E_RNA)
where:
Base-Base interactions energy: -763.584
where: short stacking energy: -334.161
Base-Backbone interact. energy: -0.873
local terms energy: -409.542562
where:
bonds (distance) C4'-P energy: -68.612
bonds (distance) P-C4' energy: -80.384
flat angles C4'-P-C4' energy: -83.268
flat angles P-C4'-P energy: -58.669
tors. eta vs tors. theta energy: -118.609
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1142.221779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.221779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.984613 (E_RNA)
where:
Base-Base interactions energy: -765.351
where: short stacking energy: -316.210
Base-Backbone interact. energy: -0.106
local terms energy: -382.527814
where:
bonds (distance) C4'-P energy: -66.069
bonds (distance) P-C4' energy: -73.620
flat angles C4'-P-C4' energy: -86.305
flat angles P-C4'-P energy: -49.393
tors. eta vs tors. theta energy: -107.141
Dist. restrs. and SS energy: 5.763 (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: 10
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1078.726090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.726090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.018209 (E_RNA)
where:
Base-Base interactions energy: -718.497
where: short stacking energy: -294.397
Base-Backbone interact. energy: 9.064
local terms energy: -376.585653
where:
bonds (distance) C4'-P energy: -68.152
bonds (distance) P-C4' energy: -69.497
flat angles C4'-P-C4' energy: -80.070
flat angles P-C4'-P energy: -59.519
tors. eta vs tors. theta energy: -99.347
Dist. restrs. and SS energy: 7.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -959.631551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.631551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.328987 (E_RNA)
where:
Base-Base interactions energy: -627.987
where: short stacking energy: -262.626
Base-Backbone interact. energy: -0.459
local terms energy: -334.882268
where:
bonds (distance) C4'-P energy: -60.535
bonds (distance) P-C4' energy: -69.682
flat angles C4'-P-C4' energy: -64.603
flat angles P-C4'-P energy: -47.315
tors. eta vs tors. theta energy: -92.746
Dist. restrs. and SS energy: 3.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -942.427712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.427712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.267913 (E_RNA)
where:
Base-Base interactions energy: -612.777
where: short stacking energy: -251.500
Base-Backbone interact. energy: -2.364
local terms energy: -331.127180
where:
bonds (distance) C4'-P energy: -69.613
bonds (distance) P-C4' energy: -69.132
flat angles C4'-P-C4' energy: -78.978
flat angles P-C4'-P energy: -37.634
tors. eta vs tors. theta energy: -75.770
Dist. restrs. and SS energy: 3.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -923.121467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.121467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.782269 (E_RNA)
where:
Base-Base interactions energy: -621.751
where: short stacking energy: -235.940
Base-Backbone interact. energy: -0.177
local terms energy: -302.853752
where:
bonds (distance) C4'-P energy: -66.044
bonds (distance) P-C4' energy: -55.939
flat angles C4'-P-C4' energy: -50.796
flat angles P-C4'-P energy: -47.524
tors. eta vs tors. theta energy: -82.551
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -843.639936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.639936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.076803 (E_RNA)
where:
Base-Base interactions energy: -554.955
where: short stacking energy: -197.459
Base-Backbone interact. energy: -0.978
local terms energy: -289.143537
where:
bonds (distance) C4'-P energy: -57.491
bonds (distance) P-C4' energy: -68.850
flat angles C4'-P-C4' energy: -68.870
flat angles P-C4'-P energy: -34.533
tors. eta vs tors. theta energy: -59.400
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: 10, replica: 6
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -784.010756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.010756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.584651 (E_RNA)
where:
Base-Base interactions energy: -502.729
where: short stacking energy: -212.895
Base-Backbone interact. energy: 2.449
local terms energy: -294.304612
where:
bonds (distance) C4'-P energy: -66.752
bonds (distance) P-C4' energy: -57.791
flat angles C4'-P-C4' energy: -66.994
flat angles P-C4'-P energy: -38.428
tors. eta vs tors. theta energy: -64.340
Dist. restrs. and SS energy: 10.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1291.311616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.311616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.170486 (E_RNA)
where:
Base-Base interactions energy: -840.265
where: short stacking energy: -374.981
Base-Backbone interact. energy: 2.805
local terms energy: -454.710318
where:
bonds (distance) C4'-P energy: -86.358
bonds (distance) P-C4' energy: -76.301
flat angles C4'-P-C4' energy: -91.387
flat angles P-C4'-P energy: -67.268
tors. eta vs tors. theta energy: -133.397
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: 2, replica: 7
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1212.985013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.985013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.277430 (E_RNA)
where:
Base-Base interactions energy: -801.071
where: short stacking energy: -353.053
Base-Backbone interact. energy: -1.346
local terms energy: -415.861353
where:
bonds (distance) C4'-P energy: -69.016
bonds (distance) P-C4' energy: -81.319
flat angles C4'-P-C4' energy: -79.764
flat angles P-C4'-P energy: -63.624
tors. eta vs tors. theta energy: -122.138
Dist. restrs. and SS energy: 5.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1187.198930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.198930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.926823 (E_RNA)
where:
Base-Base interactions energy: -785.532
where: short stacking energy: -319.443
Base-Backbone interact. energy: -0.022
local terms energy: -404.372599
where:
bonds (distance) C4'-P energy: -68.911
bonds (distance) P-C4' energy: -72.228
flat angles C4'-P-C4' energy: -90.145
flat angles P-C4'-P energy: -61.418
tors. eta vs tors. theta energy: -111.671
Dist. restrs. and SS energy: 2.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1109.623095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.623095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.246226 (E_RNA)
where:
Base-Base interactions energy: -742.833
where: short stacking energy: -299.280
Base-Backbone interact. energy: -1.351
local terms energy: -373.061501
where:
bonds (distance) C4'-P energy: -74.315
bonds (distance) P-C4' energy: -75.012
flat angles C4'-P-C4' energy: -71.678
flat angles P-C4'-P energy: -53.848
tors. eta vs tors. theta energy: -98.208
Dist. restrs. and SS energy: 7.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -1093.057033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.057033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.002750 (E_RNA)
where:
Base-Base interactions energy: -733.203
where: short stacking energy: -297.888
Base-Backbone interact. energy: -1.594
local terms energy: -366.205729
where:
bonds (distance) C4'-P energy: -70.136
bonds (distance) P-C4' energy: -66.749
flat angles C4'-P-C4' energy: -70.800
flat angles P-C4'-P energy: -49.378
tors. eta vs tors. theta energy: -109.143
Dist. restrs. and SS energy: 7.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -986.422578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.422578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.586185 (E_RNA)
where:
Base-Base interactions energy: -651.286
where: short stacking energy: -274.837
Base-Backbone interact. energy: 0.394
local terms energy: -337.694132
where:
bonds (distance) C4'-P energy: -66.160
bonds (distance) P-C4' energy: -68.145
flat angles C4'-P-C4' energy: -68.325
flat angles P-C4'-P energy: -49.616
tors. eta vs tors. theta energy: -85.448
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: 7, replica: 1
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -933.617840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.617840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.489335 (E_RNA)
where:
Base-Base interactions energy: -617.155
where: short stacking energy: -260.111
Base-Backbone interact. energy: -0.197
local terms energy: -318.137340
where:
bonds (distance) C4'-P energy: -66.009
bonds (distance) P-C4' energy: -68.826
flat angles C4'-P-C4' energy: -67.920
flat angles P-C4'-P energy: -39.646
tors. eta vs tors. theta energy: -75.736
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -869.016921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.016921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.884485 (E_RNA)
where:
Base-Base interactions energy: -568.840
where: short stacking energy: -225.599
Base-Backbone interact. energy: 1.584
local terms energy: -306.627957
where:
bonds (distance) C4'-P energy: -70.521
bonds (distance) P-C4' energy: -49.506
flat angles C4'-P-C4' energy: -72.722
flat angles P-C4'-P energy: -51.579
tors. eta vs tors. theta energy: -62.301
Dist. restrs. and SS energy: 4.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -836.082452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.082452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.040789 (E_RNA)
where:
Base-Base interactions energy: -536.052
where: short stacking energy: -223.839
Base-Backbone interact. energy: -0.754
local terms energy: -309.234481
where:
bonds (distance) C4'-P energy: -46.278
bonds (distance) P-C4' energy: -62.214
flat angles C4'-P-C4' energy: -77.141
flat angles P-C4'-P energy: -53.806
tors. eta vs tors. theta energy: -69.796
Dist. restrs. and SS energy: 9.958 (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: 38
Temperature: 1.350000
Total energy: -795.360827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.360827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.891920 (E_RNA)
where:
Base-Base interactions energy: -501.190
where: short stacking energy: -207.027
Base-Backbone interact. energy: 0.167
local terms energy: -300.868294
where:
bonds (distance) C4'-P energy: -64.524
bonds (distance) P-C4' energy: -73.384
flat angles C4'-P-C4' energy: -62.758
flat angles P-C4'-P energy: -31.300
tors. eta vs tors. theta energy: -68.901
Dist. restrs. and SS energy: 6.531 (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: 9
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1286.885912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.885912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.551827 (E_RNA)
where:
Base-Base interactions energy: -863.305
where: short stacking energy: -359.313
Base-Backbone interact. energy: -0.244
local terms energy: -424.002122
where:
bonds (distance) C4'-P energy: -75.852
bonds (distance) P-C4' energy: -76.193
flat angles C4'-P-C4' energy: -85.014
flat angles P-C4'-P energy: -64.826
tors. eta vs tors. theta energy: -122.117
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: 2, replica: 7
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1230.847940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.847940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.678364 (E_RNA)
where:
Base-Base interactions energy: -837.057
where: short stacking energy: -350.855
Base-Backbone interact. energy: -4.344
local terms energy: -397.277319
where:
bonds (distance) C4'-P energy: -69.996
bonds (distance) P-C4' energy: -70.007
flat angles C4'-P-C4' energy: -83.951
flat angles P-C4'-P energy: -52.874
tors. eta vs tors. theta energy: -120.449
Dist. restrs. and SS energy: 7.830 (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: 5
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -1192.625375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.625375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.663646 (E_RNA)
where:
Base-Base interactions energy: -785.148
where: short stacking energy: -319.785
Base-Backbone interact. energy: -0.239
local terms energy: -408.275883
where:
bonds (distance) C4'-P energy: -87.801
bonds (distance) P-C4' energy: -71.547
flat angles C4'-P-C4' energy: -83.691
flat angles P-C4'-P energy: -51.545
tors. eta vs tors. theta energy: -113.692
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1112.039322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.039322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.504195 (E_RNA)
where:
Base-Base interactions energy: -716.855
where: short stacking energy: -293.234
Base-Backbone interact. energy: -2.117
local terms energy: -402.531620
where:
bonds (distance) C4'-P energy: -82.132
bonds (distance) P-C4' energy: -77.804
flat angles C4'-P-C4' energy: -87.388
flat angles P-C4'-P energy: -51.665
tors. eta vs tors. theta energy: -103.542
Dist. restrs. and SS energy: 9.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1100.222782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.222782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.781726 (E_RNA)
where:
Base-Base interactions energy: -736.278
where: short stacking energy: -284.149
Base-Backbone interact. energy: -1.425
local terms energy: -367.079102
where:
bonds (distance) C4'-P energy: -71.305
bonds (distance) P-C4' energy: -72.996
flat angles C4'-P-C4' energy: -63.997
flat angles P-C4'-P energy: -57.780
tors. eta vs tors. theta energy: -101.000
Dist. restrs. and SS energy: 4.559 (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: 39
Temperature: 1.150000
Total energy: -986.367588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.367588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.485424 (E_RNA)
where:
Base-Base interactions energy: -628.398
where: short stacking energy: -260.813
Base-Backbone interact. energy: -0.415
local terms energy: -366.672386
where:
bonds (distance) C4'-P energy: -70.346
bonds (distance) P-C4' energy: -67.399
flat angles C4'-P-C4' energy: -84.830
flat angles P-C4'-P energy: -45.123
tors. eta vs tors. theta energy: -98.974
Dist. restrs. and SS energy: 9.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -936.353193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.353193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.842445 (E_RNA)
where:
Base-Base interactions energy: -602.857
where: short stacking energy: -246.698
Base-Backbone interact. energy: 5.178
local terms energy: -341.162800
where:
bonds (distance) C4'-P energy: -61.042
bonds (distance) P-C4' energy: -74.285
flat angles C4'-P-C4' energy: -78.391
flat angles P-C4'-P energy: -41.581
tors. eta vs tors. theta energy: -85.864
Dist. restrs. and SS energy: 2.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -874.007371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.007371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.852050 (E_RNA)
where:
Base-Base interactions energy: -569.483
where: short stacking energy: -220.118
Base-Backbone interact. energy: -0.518
local terms energy: -307.850757
where:
bonds (distance) C4'-P energy: -60.934
bonds (distance) P-C4' energy: -66.186
flat angles C4'-P-C4' energy: -65.027
flat angles P-C4'-P energy: -46.138
tors. eta vs tors. theta energy: -69.566
Dist. restrs. and SS energy: 3.845 (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: 2
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -865.708615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.708615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.103891 (E_RNA)
where:
Base-Base interactions energy: -564.337
where: short stacking energy: -230.027
Base-Backbone interact. energy: -1.034
local terms energy: -307.733131
where:
bonds (distance) C4'-P energy: -53.884
bonds (distance) P-C4' energy: -65.133
flat angles C4'-P-C4' energy: -74.534
flat angles P-C4'-P energy: -44.862
tors. eta vs tors. theta energy: -69.320
Dist. restrs. and SS energy: 7.395 (S_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: 39
Temperature: 1.350000
Total energy: -814.552995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.552995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.121258 (E_RNA)
where:
Base-Base interactions energy: -518.846
where: short stacking energy: -222.619
Base-Backbone interact. energy: -2.436
local terms energy: -297.839268
where:
bonds (distance) C4'-P energy: -56.397
bonds (distance) P-C4' energy: -71.360
flat angles C4'-P-C4' energy: -60.500
flat angles P-C4'-P energy: -44.301
tors. eta vs tors. theta energy: -65.282
Dist. restrs. and SS energy: 4.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1294.643924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.643924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.312857 (E_RNA)
where:
Base-Base interactions energy: -852.681
where: short stacking energy: -364.576
Base-Backbone interact. energy: 0.015
local terms energy: -443.646243
where:
bonds (distance) C4'-P energy: -79.404
bonds (distance) P-C4' energy: -78.444
flat angles C4'-P-C4' energy: -94.709
flat angles P-C4'-P energy: -64.018
tors. eta vs tors. theta energy: -127.071
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1219.224747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.224747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.494222 (E_RNA)
where:
Base-Base interactions energy: -795.624
where: short stacking energy: -335.896
Base-Backbone interact. energy: -2.275
local terms energy: -428.595166
where:
bonds (distance) C4'-P energy: -70.120
bonds (distance) P-C4' energy: -86.739
flat angles C4'-P-C4' energy: -87.541
flat angles P-C4'-P energy: -66.868
tors. eta vs tors. theta energy: -117.328
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1177.295870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.295870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.164099 (E_RNA)
where:
Base-Base interactions energy: -778.195
where: short stacking energy: -328.662
Base-Backbone interact. energy: -2.925
local terms energy: -398.044078
where:
bonds (distance) C4'-P energy: -71.036
bonds (distance) P-C4' energy: -78.897
flat angles C4'-P-C4' energy: -85.392
flat angles P-C4'-P energy: -50.329
tors. eta vs tors. theta energy: -112.388
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -1099.548537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.548537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.162864 (E_RNA)
where:
Base-Base interactions energy: -737.058
where: short stacking energy: -292.286
Base-Backbone interact. energy: -0.173
local terms energy: -365.931578
where:
bonds (distance) C4'-P energy: -69.100
bonds (distance) P-C4' energy: -75.820
flat angles C4'-P-C4' energy: -70.792
flat angles P-C4'-P energy: -52.736
tors. eta vs tors. theta energy: -97.484
Dist. restrs. and SS energy: 3.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1071.551119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.551119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.773431 (E_RNA)
where:
Base-Base interactions energy: -732.325
where: short stacking energy: -284.737
Base-Backbone interact. energy: -2.797
local terms energy: -343.651877
where:
bonds (distance) C4'-P energy: -61.630
bonds (distance) P-C4' energy: -54.382
flat angles C4'-P-C4' energy: -78.444
flat angles P-C4'-P energy: -54.790
tors. eta vs tors. theta energy: -94.406
Dist. restrs. and SS energy: 7.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -983.161295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.161295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.397798 (E_RNA)
where:
Base-Base interactions energy: -654.226
where: short stacking energy: -267.743
Base-Backbone interact. energy: 1.804
local terms energy: -332.976582
where:
bonds (distance) C4'-P energy: -67.612
bonds (distance) P-C4' energy: -70.434
flat angles C4'-P-C4' energy: -77.822
flat angles P-C4'-P energy: -27.932
tors. eta vs tors. theta energy: -89.176
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -946.857846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.857846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.034348 (E_RNA)
where:
Base-Base interactions energy: -609.447
where: short stacking energy: -250.839
Base-Backbone interact. energy: 1.253
local terms energy: -346.840049
where:
bonds (distance) C4'-P energy: -59.485
bonds (distance) P-C4' energy: -71.966
flat angles C4'-P-C4' energy: -75.437
flat angles P-C4'-P energy: -57.512
tors. eta vs tors. theta energy: -82.440
Dist. restrs. and SS energy: 8.177 (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: 40
Temperature: 1.250000
Total energy: -903.832492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.832492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.878618 (E_RNA)
where:
Base-Base interactions energy: -590.106
where: short stacking energy: -226.092
Base-Backbone interact. energy: -3.113
local terms energy: -311.659409
where:
bonds (distance) C4'-P energy: -66.228
bonds (distance) P-C4' energy: -65.114
flat angles C4'-P-C4' energy: -68.890
flat angles P-C4'-P energy: -41.661
tors. eta vs tors. theta energy: -69.767
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -835.282588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.282588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.384683 (E_RNA)
where:
Base-Base interactions energy: -563.978
where: short stacking energy: -220.540
Base-Backbone interact. energy: -1.345
local terms energy: -281.061343
where:
bonds (distance) C4'-P energy: -41.433
bonds (distance) P-C4' energy: -47.808
flat angles C4'-P-C4' energy: -79.457
flat angles P-C4'-P energy: -44.768
tors. eta vs tors. theta energy: -67.596
Dist. restrs. and SS energy: 11.102 (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: 2
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -787.758644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.758644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.570649 (E_RNA)
where:
Base-Base interactions energy: -494.853
where: short stacking energy: -211.041
Base-Backbone interact. energy: -0.098
local terms energy: -296.619403
where:
bonds (distance) C4'-P energy: -53.907
bonds (distance) P-C4' energy: -70.126
flat angles C4'-P-C4' energy: -72.773
flat angles P-C4'-P energy: -38.736
tors. eta vs tors. theta energy: -61.078
Dist. restrs. and SS energy: 3.812 (S_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: 41
Temperature: 0.900000
Total energy: -1285.186779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.186779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.537183 (E_RNA)
where:
Base-Base interactions energy: -846.698
where: short stacking energy: -343.540
Base-Backbone interact. energy: 0.703
local terms energy: -440.542681
where:
bonds (distance) C4'-P energy: -76.322
bonds (distance) P-C4' energy: -88.860
flat angles C4'-P-C4' energy: -93.733
flat angles P-C4'-P energy: -64.812
tors. eta vs tors. theta energy: -116.815
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1224.193979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.193979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.194424 (E_RNA)
where:
Base-Base interactions energy: -789.162
where: short stacking energy: -342.808
Base-Backbone interact. energy: 0.630
local terms energy: -439.662923
where:
bonds (distance) C4'-P energy: -77.248
bonds (distance) P-C4' energy: -81.260
flat angles C4'-P-C4' energy: -88.770
flat angles P-C4'-P energy: -60.379
tors. eta vs tors. theta energy: -132.006
Dist. restrs. and SS energy: 4.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1211.402343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.402343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.862548 (E_RNA)
where:
Base-Base interactions energy: -801.894
where: short stacking energy: -338.541
Base-Backbone interact. energy: -1.311
local terms energy: -409.657694
where:
bonds (distance) C4'-P energy: -79.626
bonds (distance) P-C4' energy: -69.440
flat angles C4'-P-C4' energy: -93.805
flat angles P-C4'-P energy: -62.513
tors. eta vs tors. theta energy: -104.274
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: 4, replica: 10
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1123.598526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.598526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.966329 (E_RNA)
where:
Base-Base interactions energy: -756.225
where: short stacking energy: -312.970
Base-Backbone interact. energy: -0.275
local terms energy: -371.467029
where:
bonds (distance) C4'-P energy: -78.876
bonds (distance) P-C4' energy: -67.851
flat angles C4'-P-C4' energy: -79.122
flat angles P-C4'-P energy: -48.341
tors. eta vs tors. theta energy: -97.277
Dist. restrs. and SS energy: 4.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1100.813034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.813034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.331964 (E_RNA)
where:
Base-Base interactions energy: -720.022
where: short stacking energy: -269.709
Base-Backbone interact. energy: -1.929
local terms energy: -381.381673
where:
bonds (distance) C4'-P energy: -78.443
bonds (distance) P-C4' energy: -75.939
flat angles C4'-P-C4' energy: -86.434
flat angles P-C4'-P energy: -46.800
tors. eta vs tors. theta energy: -93.766
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: 6, replica: 4
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -946.167009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.167009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.048721 (E_RNA)
where:
Base-Base interactions energy: -630.845
where: short stacking energy: -254.591
Base-Backbone interact. energy: -0.705
local terms energy: -318.498897
where:
bonds (distance) C4'-P energy: -58.472
bonds (distance) P-C4' energy: -60.907
flat angles C4'-P-C4' energy: -79.912
flat angles P-C4'-P energy: -48.274
tors. eta vs tors. theta energy: -70.934
Dist. restrs. and SS energy: 3.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -931.005645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.005645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.837715 (E_RNA)
where:
Base-Base interactions energy: -618.571
where: short stacking energy: -253.355
Base-Backbone interact. energy: 1.444
local terms energy: -319.710750
where:
bonds (distance) C4'-P energy: -65.826
bonds (distance) P-C4' energy: -63.119
flat angles C4'-P-C4' energy: -70.955
flat angles P-C4'-P energy: -42.819
tors. eta vs tors. theta energy: -76.991
Dist. restrs. and SS energy: 5.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -905.613995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.613995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.659866 (E_RNA)
where:
Base-Base interactions energy: -584.578
where: short stacking energy: -237.362
Base-Backbone interact. energy: 0.741
local terms energy: -325.822797
where:
bonds (distance) C4'-P energy: -61.826
bonds (distance) P-C4' energy: -68.772
flat angles C4'-P-C4' energy: -56.575
flat angles P-C4'-P energy: -59.226
tors. eta vs tors. theta energy: -79.423
Dist. restrs. and SS energy: 4.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -821.657739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.657739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.410760 (E_RNA)
where:
Base-Base interactions energy: -510.107
where: short stacking energy: -218.649
Base-Backbone interact. energy: -3.106
local terms energy: -316.197427
where:
bonds (distance) C4'-P energy: -69.756
bonds (distance) P-C4' energy: -68.859
flat angles C4'-P-C4' energy: -60.026
flat angles P-C4'-P energy: -54.482
tors. eta vs tors. theta energy: -63.074
Dist. restrs. and SS energy: 7.753 (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: 2
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -764.673529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.673529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.060240 (E_RNA)
where:
Base-Base interactions energy: -497.113
where: short stacking energy: -196.321
Base-Backbone interact. energy: 1.227
local terms energy: -272.174406
where:
bonds (distance) C4'-P energy: -54.114
bonds (distance) P-C4' energy: -63.062
flat angles C4'-P-C4' energy: -61.160
flat angles P-C4'-P energy: -35.452
tors. eta vs tors. theta energy: -58.386
Dist. restrs. and SS energy: 3.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1317.583150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.583150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.295424 (E_RNA)
where:
Base-Base interactions energy: -873.644
where: short stacking energy: -386.935
Base-Backbone interact. energy: -0.130
local terms energy: -444.521478
where:
bonds (distance) C4'-P energy: -83.369
bonds (distance) P-C4' energy: -79.963
flat angles C4'-P-C4' energy: -90.068
flat angles P-C4'-P energy: -54.692
tors. eta vs tors. theta energy: -136.430
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: 2, replica: 7
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1210.325750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.325750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.368478 (E_RNA)
where:
Base-Base interactions energy: -808.403
where: short stacking energy: -362.418
Base-Backbone interact. energy: -3.720
local terms energy: -402.245199
where:
bonds (distance) C4'-P energy: -68.376
bonds (distance) P-C4' energy: -66.724
flat angles C4'-P-C4' energy: -94.556
flat angles P-C4'-P energy: -43.750
tors. eta vs tors. theta energy: -128.840
Dist. restrs. and SS energy: 4.043 (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: 5
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1185.097143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.097143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.305886 (E_RNA)
where:
Base-Base interactions energy: -777.888
where: short stacking energy: -341.709
Base-Backbone interact. energy: 0.531
local terms energy: -409.949265
where:
bonds (distance) C4'-P energy: -83.074
bonds (distance) P-C4' energy: -70.657
flat angles C4'-P-C4' energy: -81.921
flat angles P-C4'-P energy: -61.335
tors. eta vs tors. theta energy: -112.961
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1129.818397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.818397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.674536 (E_RNA)
where:
Base-Base interactions energy: -741.137
where: short stacking energy: -306.798
Base-Backbone interact. energy: 3.475
local terms energy: -396.012063
where:
bonds (distance) C4'-P energy: -67.831
bonds (distance) P-C4' energy: -75.251
flat angles C4'-P-C4' energy: -84.892
flat angles P-C4'-P energy: -59.422
tors. eta vs tors. theta energy: -108.616
Dist. restrs. and SS energy: 3.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1046.959311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.959311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.456657 (E_RNA)
where:
Base-Base interactions energy: -696.925
where: short stacking energy: -275.849
Base-Backbone interact. energy: -1.600
local terms energy: -351.931500
where:
bonds (distance) C4'-P energy: -64.863
bonds (distance) P-C4' energy: -70.643
flat angles C4'-P-C4' energy: -85.695
flat angles P-C4'-P energy: -34.734
tors. eta vs tors. theta energy: -95.997
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: 6, replica: 4
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -960.105738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.105738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.127557 (E_RNA)
where:
Base-Base interactions energy: -623.385
where: short stacking energy: -244.321
Base-Backbone interact. energy: 0.015
local terms energy: -348.758202
where:
bonds (distance) C4'-P energy: -72.059
bonds (distance) P-C4' energy: -81.161
flat angles C4'-P-C4' energy: -71.818
flat angles P-C4'-P energy: -46.412
tors. eta vs tors. theta energy: -77.307
Dist. restrs. and SS energy: 12.022 (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: 1
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -930.064739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.064739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.010317 (E_RNA)
where:
Base-Base interactions energy: -598.049
where: short stacking energy: -228.811
Base-Backbone interact. energy: -1.219
local terms energy: -332.742534
where:
bonds (distance) C4'-P energy: -67.889
bonds (distance) P-C4' energy: -77.669
flat angles C4'-P-C4' energy: -72.134
flat angles P-C4'-P energy: -39.478
tors. eta vs tors. theta energy: -75.573
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -895.984020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.984020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.059786 (E_RNA)
where:
Base-Base interactions energy: -569.416
where: short stacking energy: -214.458
Base-Backbone interact. energy: -0.778
local terms energy: -327.865861
where:
bonds (distance) C4'-P energy: -63.389
bonds (distance) P-C4' energy: -75.454
flat angles C4'-P-C4' energy: -67.476
flat angles P-C4'-P energy: -48.272
tors. eta vs tors. theta energy: -73.275
Dist. restrs. and SS energy: 2.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -819.146744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.146744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.032972 (E_RNA)
where:
Base-Base interactions energy: -531.936
where: short stacking energy: -215.792
Base-Backbone interact. energy: -0.817
local terms energy: -297.279244
where:
bonds (distance) C4'-P energy: -66.036
bonds (distance) P-C4' energy: -62.097
flat angles C4'-P-C4' energy: -59.227
flat angles P-C4'-P energy: -46.758
tors. eta vs tors. theta energy: -63.161
Dist. restrs. and SS energy: 10.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -768.172639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.172639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.061399 (E_RNA)
where:
Base-Base interactions energy: -502.450
where: short stacking energy: -190.338
Base-Backbone interact. energy: -0.442
local terms energy: -276.169502
where:
bonds (distance) C4'-P energy: -69.857
bonds (distance) P-C4' energy: -68.992
flat angles C4'-P-C4' energy: -54.184
flat angles P-C4'-P energy: -36.200
tors. eta vs tors. theta energy: -46.937
Dist. restrs. and SS energy: 10.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1322.381396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.381396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.639237 (E_RNA)
where:
Base-Base interactions energy: -880.621
where: short stacking energy: -376.914
Base-Backbone interact. energy: -2.081
local terms energy: -439.937474
where:
bonds (distance) C4'-P energy: -73.440
bonds (distance) P-C4' energy: -82.343
flat angles C4'-P-C4' energy: -90.492
flat angles P-C4'-P energy: -60.946
tors. eta vs tors. theta energy: -132.715
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: 7
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1224.973760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.973760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.443119 (E_RNA)
where:
Base-Base interactions energy: -825.033
where: short stacking energy: -334.160
Base-Backbone interact. energy: -0.758
local terms energy: -403.652956
where:
bonds (distance) C4'-P energy: -78.505
bonds (distance) P-C4' energy: -74.164
flat angles C4'-P-C4' energy: -74.994
flat angles P-C4'-P energy: -55.544
tors. eta vs tors. theta energy: -120.446
Dist. restrs. and SS energy: 4.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1174.609672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.609672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.201769 (E_RNA)
where:
Base-Base interactions energy: -765.987
where: short stacking energy: -321.765
Base-Backbone interact. energy: -0.843
local terms energy: -411.371963
where:
bonds (distance) C4'-P energy: -71.639
bonds (distance) P-C4' energy: -81.186
flat angles C4'-P-C4' energy: -86.324
flat angles P-C4'-P energy: -57.530
tors. eta vs tors. theta energy: -114.694
Dist. restrs. and SS energy: 3.592 (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: 10
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1139.864306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.864306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.947794 (E_RNA)
where:
Base-Base interactions energy: -768.822
where: short stacking energy: -305.657
Base-Backbone interact. energy: -1.562
local terms energy: -378.563973
where:
bonds (distance) C4'-P energy: -74.026
bonds (distance) P-C4' energy: -68.312
flat angles C4'-P-C4' energy: -84.386
flat angles P-C4'-P energy: -49.616
tors. eta vs tors. theta energy: -102.225
Dist. restrs. and SS energy: 9.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1080.863186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.863186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.918693 (E_RNA)
where:
Base-Base interactions energy: -727.216
where: short stacking energy: -305.609
Base-Backbone interact. energy: 1.358
local terms energy: -361.061308
where:
bonds (distance) C4'-P energy: -54.769
bonds (distance) P-C4' energy: -78.862
flat angles C4'-P-C4' energy: -82.678
flat angles P-C4'-P energy: -46.174
tors. eta vs tors. theta energy: -98.579
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -988.970399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.970399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.963219 (E_RNA)
where:
Base-Base interactions energy: -667.911
where: short stacking energy: -266.351
Base-Backbone interact. energy: -1.249
local terms energy: -320.803203
where:
bonds (distance) C4'-P energy: -53.824
bonds (distance) P-C4' energy: -70.528
flat angles C4'-P-C4' energy: -74.314
flat angles P-C4'-P energy: -37.625
tors. eta vs tors. theta energy: -84.513
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -922.433573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.433573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.700966 (E_RNA)
where:
Base-Base interactions energy: -604.852
where: short stacking energy: -240.330
Base-Backbone interact. energy: -1.442
local terms energy: -321.406694
where:
bonds (distance) C4'-P energy: -56.461
bonds (distance) P-C4' energy: -62.664
flat angles C4'-P-C4' energy: -79.292
flat angles P-C4'-P energy: -49.447
tors. eta vs tors. theta energy: -73.542
Dist. restrs. and SS energy: 5.267 (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: 43
Temperature: 1.250000
Total energy: -876.474876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.474876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.431936 (E_RNA)
where:
Base-Base interactions energy: -584.769
where: short stacking energy: -249.476
Base-Backbone interact. energy: 3.081
local terms energy: -303.743248
where:
bonds (distance) C4'-P energy: -44.249
bonds (distance) P-C4' energy: -60.763
flat angles C4'-P-C4' energy: -82.937
flat angles P-C4'-P energy: -41.777
tors. eta vs tors. theta energy: -74.018
Dist. restrs. and SS energy: 8.957 (S_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: 43
Temperature: 1.300000
Total energy: -880.226564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.226564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.905215 (E_RNA)
where:
Base-Base interactions energy: -593.843
where: short stacking energy: -230.619
Base-Backbone interact. energy: 1.633
local terms energy: -294.695454
where:
bonds (distance) C4'-P energy: -60.324
bonds (distance) P-C4' energy: -63.678
flat angles C4'-P-C4' energy: -68.607
flat angles P-C4'-P energy: -37.938
tors. eta vs tors. theta energy: -64.149
Dist. restrs. and SS energy: 6.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -786.705908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.705908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.191201 (E_RNA)
where:
Base-Base interactions energy: -509.923
where: short stacking energy: -195.423
Base-Backbone interact. energy: -1.554
local terms energy: -283.714639
where:
bonds (distance) C4'-P energy: -69.061
bonds (distance) P-C4' energy: -58.898
flat angles C4'-P-C4' energy: -57.411
flat angles P-C4'-P energy: -40.123
tors. eta vs tors. theta energy: -58.223
Dist. restrs. and SS energy: 8.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1309.248343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.248343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.773575 (E_RNA)
where:
Base-Base interactions energy: -866.437
where: short stacking energy: -379.203
Base-Backbone interact. energy: 1.003
local terms energy: -445.339230
where:
bonds (distance) C4'-P energy: -70.208
bonds (distance) P-C4' energy: -84.780
flat angles C4'-P-C4' energy: -90.542
flat angles P-C4'-P energy: -71.307
tors. eta vs tors. theta energy: -128.503
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: 7
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -1226.247422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.247422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.721138 (E_RNA)
where:
Base-Base interactions energy: -809.554
where: short stacking energy: -346.246
Base-Backbone interact. energy: -0.855
local terms energy: -420.312629
where:
bonds (distance) C4'-P energy: -83.880
bonds (distance) P-C4' energy: -78.555
flat angles C4'-P-C4' energy: -84.941
flat angles P-C4'-P energy: -55.872
tors. eta vs tors. theta energy: -117.065
Dist. restrs. and SS energy: 4.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1215.257910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.257910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.282996 (E_RNA)
where:
Base-Base interactions energy: -809.751
where: short stacking energy: -344.183
Base-Backbone interact. energy: -0.648
local terms energy: -405.883457
where:
bonds (distance) C4'-P energy: -56.623
bonds (distance) P-C4' energy: -84.796
flat angles C4'-P-C4' energy: -85.054
flat angles P-C4'-P energy: -67.097
tors. eta vs tors. theta energy: -112.313
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1133.268382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.268382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.742419 (E_RNA)
where:
Base-Base interactions energy: -759.486
where: short stacking energy: -308.586
Base-Backbone interact. energy: 0.970
local terms energy: -381.226382
where:
bonds (distance) C4'-P energy: -70.133
bonds (distance) P-C4' energy: -63.625
flat angles C4'-P-C4' energy: -88.334
flat angles P-C4'-P energy: -63.885
tors. eta vs tors. theta energy: -95.249
Dist. restrs. and SS energy: 6.474 (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: 44
Temperature: 1.100000
Total energy: -1067.923354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.923354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.527519 (E_RNA)
where:
Base-Base interactions energy: -711.008
where: short stacking energy: -258.879
Base-Backbone interact. energy: -0.804
local terms energy: -364.715507
where:
bonds (distance) C4'-P energy: -66.278
bonds (distance) P-C4' energy: -83.470
flat angles C4'-P-C4' energy: -75.879
flat angles P-C4'-P energy: -50.681
tors. eta vs tors. theta energy: -88.408
Dist. restrs. and SS energy: 8.604 (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: 1
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -995.309803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.309803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.740852 (E_RNA)
where:
Base-Base interactions energy: -652.258
where: short stacking energy: -243.447
Base-Backbone interact. energy: -1.864
local terms energy: -342.618091
where:
bonds (distance) C4'-P energy: -74.304
bonds (distance) P-C4' energy: -75.597
flat angles C4'-P-C4' energy: -73.894
flat angles P-C4'-P energy: -47.385
tors. eta vs tors. theta energy: -71.438
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -955.865548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.865548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.513258 (E_RNA)
where:
Base-Base interactions energy: -620.162
where: short stacking energy: -263.785
Base-Backbone interact. energy: 0.688
local terms energy: -355.039186
where:
bonds (distance) C4'-P energy: -74.327
bonds (distance) P-C4' energy: -70.039
flat angles C4'-P-C4' energy: -78.143
flat angles P-C4'-P energy: -46.330
tors. eta vs tors. theta energy: -86.200
Dist. restrs. and SS energy: 18.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -895.235715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.235715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.162217 (E_RNA)
where:
Base-Base interactions energy: -581.539
where: short stacking energy: -251.833
Base-Backbone interact. energy: -1.826
local terms energy: -320.797306
where:
bonds (distance) C4'-P energy: -71.634
bonds (distance) P-C4' energy: -56.468
flat angles C4'-P-C4' energy: -70.796
flat angles P-C4'-P energy: -45.395
tors. eta vs tors. theta energy: -76.505
Dist. restrs. and SS energy: 8.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -899.904420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.904420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.412984 (E_RNA)
where:
Base-Base interactions energy: -599.321
where: short stacking energy: -241.593
Base-Backbone interact. energy: 2.717
local terms energy: -312.809504
where:
bonds (distance) C4'-P energy: -58.524
bonds (distance) P-C4' energy: -59.484
flat angles C4'-P-C4' energy: -77.391
flat angles P-C4'-P energy: -44.734
tors. eta vs tors. theta energy: -72.675
Dist. restrs. and SS energy: 9.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -778.443965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.443965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.689557 (E_RNA)
where:
Base-Base interactions energy: -510.924
where: short stacking energy: -215.513
Base-Backbone interact. energy: -0.462
local terms energy: -275.303154
where:
bonds (distance) C4'-P energy: -64.549
bonds (distance) P-C4' energy: -53.295
flat angles C4'-P-C4' energy: -56.715
flat angles P-C4'-P energy: -43.947
tors. eta vs tors. theta energy: -56.797
Dist. restrs. and SS energy: 8.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1324.901539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.901539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.656990 (E_RNA)
where:
Base-Base interactions energy: -880.930
where: short stacking energy: -381.828
Base-Backbone interact. energy: 2.677
local terms energy: -448.404302
where:
bonds (distance) C4'-P energy: -84.220
bonds (distance) P-C4' energy: -82.966
flat angles C4'-P-C4' energy: -93.934
flat angles P-C4'-P energy: -57.710
tors. eta vs tors. theta energy: -129.575
Dist. restrs. and SS energy: 1.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1217.133358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.133358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.586959 (E_RNA)
where:
Base-Base interactions energy: -796.548
where: short stacking energy: -328.355
Base-Backbone interact. energy: -1.916
local terms energy: -424.122346
where:
bonds (distance) C4'-P energy: -79.812
bonds (distance) P-C4' energy: -75.170
flat angles C4'-P-C4' energy: -88.306
flat angles P-C4'-P energy: -64.804
tors. eta vs tors. theta energy: -116.030
Dist. restrs. and SS energy: 5.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1219.500623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.500623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.690845 (E_RNA)
where:
Base-Base interactions energy: -803.972
where: short stacking energy: -344.246
Base-Backbone interact. energy: -0.644
local terms energy: -416.074536
where:
bonds (distance) C4'-P energy: -78.168
bonds (distance) P-C4' energy: -78.114
flat angles C4'-P-C4' energy: -82.967
flat angles P-C4'-P energy: -67.417
tors. eta vs tors. theta energy: -109.408
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: 4, replica: 3
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -1136.989771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.989771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.813174 (E_RNA)
where:
Base-Base interactions energy: -794.818
where: short stacking energy: -293.549
Base-Backbone interact. energy: -2.169
local terms energy: -344.826225
where:
bonds (distance) C4'-P energy: -70.133
bonds (distance) P-C4' energy: -60.678
flat angles C4'-P-C4' energy: -68.078
flat angles P-C4'-P energy: -44.293
tors. eta vs tors. theta energy: -101.644
Dist. restrs. and SS energy: 4.823 (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: 10
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -1096.790847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.790847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.015340 (E_RNA)
where:
Base-Base interactions energy: -719.475
where: short stacking energy: -306.925
Base-Backbone interact. energy: -0.592
local terms energy: -383.948754
where:
bonds (distance) C4'-P energy: -71.863
bonds (distance) P-C4' energy: -53.744
flat angles C4'-P-C4' energy: -93.413
flat angles P-C4'-P energy: -52.393
tors. eta vs tors. theta energy: -112.535
Dist. restrs. and SS energy: 7.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -1028.684966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.684966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.860031 (E_RNA)
where:
Base-Base interactions energy: -685.827
where: short stacking energy: -291.150
Base-Backbone interact. energy: -0.582
local terms energy: -348.451329
where:
bonds (distance) C4'-P energy: -50.887
bonds (distance) P-C4' energy: -75.841
flat angles C4'-P-C4' energy: -72.400
flat angles P-C4'-P energy: -52.172
tors. eta vs tors. theta energy: -97.152
Dist. restrs. and SS energy: 6.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -932.263864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.263864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.473367 (E_RNA)
where:
Base-Base interactions energy: -592.847
where: short stacking energy: -224.820
Base-Backbone interact. energy: -0.748
local terms energy: -346.878564
where:
bonds (distance) C4'-P energy: -73.830
bonds (distance) P-C4' energy: -78.454
flat angles C4'-P-C4' energy: -76.311
flat angles P-C4'-P energy: -51.162
tors. eta vs tors. theta energy: -67.122
Dist. restrs. and SS energy: 8.210 (S_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: 45
Temperature: 1.250000
Total energy: -892.391510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.391510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.342310 (E_RNA)
where:
Base-Base interactions energy: -595.996
where: short stacking energy: -241.453
Base-Backbone interact. energy: -1.635
local terms energy: -303.711489
where:
bonds (distance) C4'-P energy: -56.490
bonds (distance) P-C4' energy: -62.806
flat angles C4'-P-C4' energy: -68.924
flat angles P-C4'-P energy: -42.448
tors. eta vs tors. theta energy: -73.044
Dist. restrs. and SS energy: 8.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -876.480459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.480459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.930653 (E_RNA)
where:
Base-Base interactions energy: -581.708
where: short stacking energy: -245.870
Base-Backbone interact. energy: -0.408
local terms energy: -302.815141
where:
bonds (distance) C4'-P energy: -54.367
bonds (distance) P-C4' energy: -72.100
flat angles C4'-P-C4' energy: -55.703
flat angles P-C4'-P energy: -46.889
tors. eta vs tors. theta energy: -73.756
Dist. restrs. and SS energy: 8.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -845.265684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.265684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.951417 (E_RNA)
where:
Base-Base interactions energy: -550.693
where: short stacking energy: -230.138
Base-Backbone interact. energy: 3.864
local terms energy: -304.122651
where:
bonds (distance) C4'-P energy: -68.830
bonds (distance) P-C4' energy: -58.091
flat angles C4'-P-C4' energy: -69.774
flat angles P-C4'-P energy: -43.061
tors. eta vs tors. theta energy: -64.367
Dist. restrs. and SS energy: 5.686 (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: 46
Temperature: 0.900000
Total energy: -1332.531479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.531479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.880196 (E_RNA)
where:
Base-Base interactions energy: -888.007
where: short stacking energy: -393.473
Base-Backbone interact. energy: -2.539
local terms energy: -446.333470
where:
bonds (distance) C4'-P energy: -78.953
bonds (distance) P-C4' energy: -82.025
flat angles C4'-P-C4' energy: -89.165
flat angles P-C4'-P energy: -57.009
tors. eta vs tors. theta energy: -139.181
Dist. restrs. and SS energy: 4.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1231.778702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.778702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.101942 (E_RNA)
where:
Base-Base interactions energy: -812.326
where: short stacking energy: -341.012
Base-Backbone interact. energy: -0.724
local terms energy: -426.052385
where:
bonds (distance) C4'-P energy: -78.416
bonds (distance) P-C4' energy: -76.830
flat angles C4'-P-C4' energy: -91.888
flat angles P-C4'-P energy: -58.407
tors. eta vs tors. theta energy: -120.511
Dist. restrs. and SS energy: 7.323 (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: 5
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -1191.736312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.736312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.894566 (E_RNA)
where:
Base-Base interactions energy: -770.526
where: short stacking energy: -333.773
Base-Backbone interact. energy: -0.764
local terms energy: -422.603793
where:
bonds (distance) C4'-P energy: -85.264
bonds (distance) P-C4' energy: -80.969
flat angles C4'-P-C4' energy: -84.708
flat angles P-C4'-P energy: -58.389
tors. eta vs tors. theta energy: -113.273
Dist. restrs. and SS energy: 2.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1095.942396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.942396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.694881 (E_RNA)
where:
Base-Base interactions energy: -735.796
where: short stacking energy: -289.361
Base-Backbone interact. energy: 0.147
local terms energy: -371.046231
where:
bonds (distance) C4'-P energy: -81.822
bonds (distance) P-C4' energy: -77.537
flat angles C4'-P-C4' energy: -72.719
flat angles P-C4'-P energy: -47.200
tors. eta vs tors. theta energy: -91.768
Dist. restrs. and SS energy: 10.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1086.923390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.923390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.442029 (E_RNA)
where:
Base-Base interactions energy: -733.453
where: short stacking energy: -301.157
Base-Backbone interact. energy: -0.501
local terms energy: -363.488854
where:
bonds (distance) C4'-P energy: -73.280
bonds (distance) P-C4' energy: -77.661
flat angles C4'-P-C4' energy: -72.150
flat angles P-C4'-P energy: -50.432
tors. eta vs tors. theta energy: -89.966
Dist. restrs. and SS energy: 10.519 (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: 1
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -1032.387862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.387862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.180401 (E_RNA)
where:
Base-Base interactions energy: -693.162
where: short stacking energy: -298.814
Base-Backbone interact. energy: 0.816
local terms energy: -341.833755
where:
bonds (distance) C4'-P energy: -52.494
bonds (distance) P-C4' energy: -56.897
flat angles C4'-P-C4' energy: -75.930
flat angles P-C4'-P energy: -51.313
tors. eta vs tors. theta energy: -105.200
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: 7, replica: 4
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -964.714468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.714468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.267003 (E_RNA)
where:
Base-Base interactions energy: -608.912
where: short stacking energy: -258.620
Base-Backbone interact. energy: 0.915
local terms energy: -365.270393
where:
bonds (distance) C4'-P energy: -71.921
bonds (distance) P-C4' energy: -74.223
flat angles C4'-P-C4' energy: -81.826
flat angles P-C4'-P energy: -48.779
tors. eta vs tors. theta energy: -88.522
Dist. restrs. and SS energy: 8.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -831.304426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.304426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.443912 (E_RNA)
where:
Base-Base interactions energy: -542.894
where: short stacking energy: -216.887
Base-Backbone interact. energy: -0.247
local terms energy: -292.302827
where:
bonds (distance) C4'-P energy: -61.479
bonds (distance) P-C4' energy: -56.049
flat angles C4'-P-C4' energy: -70.736
flat angles P-C4'-P energy: -38.491
tors. eta vs tors. theta energy: -65.548
Dist. restrs. and SS energy: 4.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -845.485927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.485927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.307180 (E_RNA)
where:
Base-Base interactions energy: -526.565
where: short stacking energy: -225.724
Base-Backbone interact. energy: -1.713
local terms energy: -325.028890
where:
bonds (distance) C4'-P energy: -73.226
bonds (distance) P-C4' energy: -65.734
flat angles C4'-P-C4' energy: -68.065
flat angles P-C4'-P energy: -44.315
tors. eta vs tors. theta energy: -73.689
Dist. restrs. and SS energy: 7.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -814.921130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.921130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.436614 (E_RNA)
where:
Base-Base interactions energy: -518.167
where: short stacking energy: -198.879
Base-Backbone interact. energy: -1.685
local terms energy: -300.584539
where:
bonds (distance) C4'-P energy: -66.499
bonds (distance) P-C4' energy: -54.846
flat angles C4'-P-C4' energy: -73.994
flat angles P-C4'-P energy: -41.212
tors. eta vs tors. theta energy: -64.034
Dist. restrs. and SS energy: 5.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1337.214816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.214816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.542670 (E_RNA)
where:
Base-Base interactions energy: -896.945
where: short stacking energy: -374.925
Base-Backbone interact. energy: -0.943
local terms energy: -440.654982
where:
bonds (distance) C4'-P energy: -77.738
bonds (distance) P-C4' energy: -83.588
flat angles C4'-P-C4' energy: -94.134
flat angles P-C4'-P energy: -60.637
tors. eta vs tors. theta energy: -124.559
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1206.350640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.350640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.762547 (E_RNA)
where:
Base-Base interactions energy: -790.075
where: short stacking energy: -342.725
Base-Backbone interact. energy: 3.686
local terms energy: -420.374182
where:
bonds (distance) C4'-P energy: -82.424
bonds (distance) P-C4' energy: -74.795
flat angles C4'-P-C4' energy: -83.988
flat angles P-C4'-P energy: -60.458
tors. eta vs tors. theta energy: -118.709
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: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1189.218963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.218963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.019654 (E_RNA)
where:
Base-Base interactions energy: -798.683
where: short stacking energy: -328.279
Base-Backbone interact. energy: -1.219
local terms energy: -397.117287
where:
bonds (distance) C4'-P energy: -68.279
bonds (distance) P-C4' energy: -75.164
flat angles C4'-P-C4' energy: -84.823
flat angles P-C4'-P energy: -54.610
tors. eta vs tors. theta energy: -114.242
Dist. restrs. and SS energy: 7.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1119.020633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.020633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.486270 (E_RNA)
where:
Base-Base interactions energy: -740.548
where: short stacking energy: -305.540
Base-Backbone interact. energy: -1.490
local terms energy: -380.448486
where:
bonds (distance) C4'-P energy: -75.413
bonds (distance) P-C4' energy: -70.252
flat angles C4'-P-C4' energy: -72.802
flat angles P-C4'-P energy: -55.077
tors. eta vs tors. theta energy: -106.905
Dist. restrs. and SS energy: 3.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -1027.002995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.002995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.930716 (E_RNA)
where:
Base-Base interactions energy: -686.988
where: short stacking energy: -281.247
Base-Backbone interact. energy: 2.350
local terms energy: -348.292980
where:
bonds (distance) C4'-P energy: -71.153
bonds (distance) P-C4' energy: -75.051
flat angles C4'-P-C4' energy: -61.411
flat angles P-C4'-P energy: -51.748
tors. eta vs tors. theta energy: -88.930
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: 6, replica: 1
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -1057.738020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.738020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.491467 (E_RNA)
where:
Base-Base interactions energy: -724.490
where: short stacking energy: -283.167
Base-Backbone interact. energy: -1.240
local terms energy: -333.760989
where:
bonds (distance) C4'-P energy: -50.928
bonds (distance) P-C4' energy: -49.134
flat angles C4'-P-C4' energy: -79.701
flat angles P-C4'-P energy: -50.632
tors. eta vs tors. theta energy: -103.366
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -970.264189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.264189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.386283 (E_RNA)
where:
Base-Base interactions energy: -628.135
where: short stacking energy: -264.014
Base-Backbone interact. energy: -1.026
local terms energy: -350.225658
where:
bonds (distance) C4'-P energy: -68.257
bonds (distance) P-C4' energy: -76.517
flat angles C4'-P-C4' energy: -78.842
flat angles P-C4'-P energy: -43.460
tors. eta vs tors. theta energy: -83.149
Dist. restrs. and SS energy: 9.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -848.154252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.154252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.846487 (E_RNA)
where:
Base-Base interactions energy: -546.505
where: short stacking energy: -227.011
Base-Backbone interact. energy: 1.875
local terms energy: -307.216058
where:
bonds (distance) C4'-P energy: -71.346
bonds (distance) P-C4' energy: -62.222
flat angles C4'-P-C4' energy: -74.228
flat angles P-C4'-P energy: -43.231
tors. eta vs tors. theta energy: -56.189
Dist. restrs. and SS energy: 3.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -839.467033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.467033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.432256 (E_RNA)
where:
Base-Base interactions energy: -566.331
where: short stacking energy: -228.731
Base-Backbone interact. energy: -1.788
local terms energy: -281.313415
where:
bonds (distance) C4'-P energy: -61.779
bonds (distance) P-C4' energy: -61.991
flat angles C4'-P-C4' energy: -59.725
flat angles P-C4'-P energy: -34.494
tors. eta vs tors. theta energy: -63.325
Dist. restrs. and SS energy: 9.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -816.960606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.960606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.763484 (E_RNA)
where:
Base-Base interactions energy: -545.752
where: short stacking energy: -229.319
Base-Backbone interact. energy: 2.325
local terms energy: -279.335804
where:
bonds (distance) C4'-P energy: -56.818
bonds (distance) P-C4' energy: -59.755
flat angles C4'-P-C4' energy: -71.484
flat angles P-C4'-P energy: -38.744
tors. eta vs tors. theta energy: -52.534
Dist. restrs. and SS energy: 5.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1321.817964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.817964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.132299 (E_RNA)
where:
Base-Base interactions energy: -882.938
where: short stacking energy: -360.918
Base-Backbone interact. energy: -0.690
local terms energy: -438.503648
where:
bonds (distance) C4'-P energy: -80.456
bonds (distance) P-C4' energy: -74.410
flat angles C4'-P-C4' energy: -90.194
flat angles P-C4'-P energy: -63.398
tors. eta vs tors. theta energy: -130.046
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: 2, replica: 5
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1241.680689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.680689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.270010 (E_RNA)
where:
Base-Base interactions energy: -811.264
where: short stacking energy: -331.902
Base-Backbone interact. energy: -1.684
local terms energy: -429.321689
where:
bonds (distance) C4'-P energy: -77.887
bonds (distance) P-C4' energy: -84.769
flat angles C4'-P-C4' energy: -92.549
flat angles P-C4'-P energy: -60.422
tors. eta vs tors. theta energy: -113.695
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -1199.350358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.350358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.808539 (E_RNA)
where:
Base-Base interactions energy: -806.490
where: short stacking energy: -342.895
Base-Backbone interact. energy: 1.080
local terms energy: -399.399089
where:
bonds (distance) C4'-P energy: -61.040
bonds (distance) P-C4' energy: -79.171
flat angles C4'-P-C4' energy: -85.025
flat angles P-C4'-P energy: -57.971
tors. eta vs tors. theta energy: -116.193
Dist. restrs. and SS energy: 5.458 (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: 3
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1119.517664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.517664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.888065 (E_RNA)
where:
Base-Base interactions energy: -743.656
where: short stacking energy: -294.944
Base-Backbone interact. energy: -2.614
local terms energy: -376.618737
where:
bonds (distance) C4'-P energy: -69.698
bonds (distance) P-C4' energy: -83.965
flat angles C4'-P-C4' energy: -76.587
flat angles P-C4'-P energy: -43.835
tors. eta vs tors. theta energy: -102.533
Dist. restrs. and SS energy: 3.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -1091.187778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.187778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.434841 (E_RNA)
where:
Base-Base interactions energy: -740.548
where: short stacking energy: -301.379
Base-Backbone interact. energy: 4.097
local terms energy: -355.984311
where:
bonds (distance) C4'-P energy: -60.906
bonds (distance) P-C4' energy: -62.181
flat angles C4'-P-C4' energy: -71.729
flat angles P-C4'-P energy: -56.306
tors. eta vs tors. theta energy: -104.863
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: 6, replica: 10
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -972.435668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.435668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.612874 (E_RNA)
where:
Base-Base interactions energy: -655.624
where: short stacking energy: -277.711
Base-Backbone interact. energy: -0.151
local terms energy: -322.837501
where:
bonds (distance) C4'-P energy: -56.971
bonds (distance) P-C4' energy: -69.527
flat angles C4'-P-C4' energy: -72.360
flat angles P-C4'-P energy: -43.531
tors. eta vs tors. theta energy: -80.449
Dist. restrs. and SS energy: 6.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -890.443456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.443456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.056851 (E_RNA)
where:
Base-Base interactions energy: -575.627
where: short stacking energy: -239.355
Base-Backbone interact. energy: 1.223
local terms energy: -320.652874
where:
bonds (distance) C4'-P energy: -61.512
bonds (distance) P-C4' energy: -65.814
flat angles C4'-P-C4' energy: -76.489
flat angles P-C4'-P energy: -39.551
tors. eta vs tors. theta energy: -77.287
Dist. restrs. and SS energy: 4.613 (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: 4
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -889.496953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.496953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.907603 (E_RNA)
where:
Base-Base interactions energy: -541.318
where: short stacking energy: -236.589
Base-Backbone interact. energy: 0.285
local terms energy: -357.874334
where:
bonds (distance) C4'-P energy: -63.040
bonds (distance) P-C4' energy: -78.431
flat angles C4'-P-C4' energy: -80.377
flat angles P-C4'-P energy: -52.419
tors. eta vs tors. theta energy: -83.607
Dist. restrs. and SS energy: 9.411 (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: 8
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -859.650234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.650234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.443447 (E_RNA)
where:
Base-Base interactions energy: -556.131
where: short stacking energy: -238.850
Base-Backbone interact. energy: 0.296
local terms energy: -309.609129
where:
bonds (distance) C4'-P energy: -57.650
bonds (distance) P-C4' energy: -56.517
flat angles C4'-P-C4' energy: -73.368
flat angles P-C4'-P energy: -41.371
tors. eta vs tors. theta energy: -80.703
Dist. restrs. and SS energy: 5.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -786.730299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.730299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.193037 (E_RNA)
where:
Base-Base interactions energy: -485.996
where: short stacking energy: -194.527
Base-Backbone interact. energy: 3.270
local terms energy: -307.467510
where:
bonds (distance) C4'-P energy: -72.144
bonds (distance) P-C4' energy: -64.817
flat angles C4'-P-C4' energy: -70.263
flat angles P-C4'-P energy: -38.400
tors. eta vs tors. theta energy: -61.843
Dist. restrs. and SS energy: 3.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1317.533063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.533063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.614400 (E_RNA)
where:
Base-Base interactions energy: -857.877
where: short stacking energy: -387.175
Base-Backbone interact. energy: -0.304
local terms energy: -461.434028
where:
bonds (distance) C4'-P energy: -82.679
bonds (distance) P-C4' energy: -86.392
flat angles C4'-P-C4' energy: -81.887
flat angles P-C4'-P energy: -73.693
tors. eta vs tors. theta energy: -136.783
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1214.093172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.093172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.865776 (E_RNA)
where:
Base-Base interactions energy: -798.610
where: short stacking energy: -336.993
Base-Backbone interact. energy: -0.048
local terms energy: -417.208206
where:
bonds (distance) C4'-P energy: -64.720
bonds (distance) P-C4' energy: -80.267
flat angles C4'-P-C4' energy: -96.939
flat angles P-C4'-P energy: -54.944
tors. eta vs tors. theta energy: -120.338
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1170.788905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.788905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.449640 (E_RNA)
where:
Base-Base interactions energy: -768.271
where: short stacking energy: -305.988
Base-Backbone interact. energy: -2.143
local terms energy: -406.035321
where:
bonds (distance) C4'-P energy: -73.292
bonds (distance) P-C4' energy: -77.664
flat angles C4'-P-C4' energy: -83.003
flat angles P-C4'-P energy: -54.672
tors. eta vs tors. theta energy: -117.404
Dist. restrs. and SS energy: 5.661 (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: 49
Temperature: 1.050000
Total energy: -1140.148660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.148660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.191622 (E_RNA)
where:
Base-Base interactions energy: -759.482
where: short stacking energy: -316.047
Base-Backbone interact. energy: 1.819
local terms energy: -390.528109
where:
bonds (distance) C4'-P energy: -71.213
bonds (distance) P-C4' energy: -66.649
flat angles C4'-P-C4' energy: -89.502
flat angles P-C4'-P energy: -59.274
tors. eta vs tors. theta energy: -103.890
Dist. restrs. and SS energy: 8.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1123.496376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.496376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.551448 (E_RNA)
where:
Base-Base interactions energy: -744.603
where: short stacking energy: -291.428
Base-Backbone interact. energy: -1.652
local terms energy: -378.295690
where:
bonds (distance) C4'-P energy: -60.485
bonds (distance) P-C4' energy: -72.176
flat angles C4'-P-C4' energy: -89.616
flat angles P-C4'-P energy: -52.114
tors. eta vs tors. theta energy: -103.904
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: 6, replica: 10
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -990.121931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.121931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.438549 (E_RNA)
where:
Base-Base interactions energy: -665.502
where: short stacking energy: -281.209
Base-Backbone interact. energy: 2.339
local terms energy: -332.275765
where:
bonds (distance) C4'-P energy: -65.030
bonds (distance) P-C4' energy: -51.729
flat angles C4'-P-C4' energy: -73.053
flat angles P-C4'-P energy: -58.771
tors. eta vs tors. theta energy: -83.692
Dist. restrs. and SS energy: 5.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -888.760823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.760823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.374301 (E_RNA)
where:
Base-Base interactions energy: -589.761
where: short stacking energy: -241.128
Base-Backbone interact. energy: -0.536
local terms energy: -311.077172
where:
bonds (distance) C4'-P energy: -49.850
bonds (distance) P-C4' energy: -69.105
flat angles C4'-P-C4' energy: -77.239
flat angles P-C4'-P energy: -47.354
tors. eta vs tors. theta energy: -67.528
Dist. restrs. and SS energy: 12.613 (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: 4
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -892.541051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.541051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.247607 (E_RNA)
where:
Base-Base interactions energy: -590.636
where: short stacking energy: -251.096
Base-Backbone interact. energy: -0.271
local terms energy: -307.340221
where:
bonds (distance) C4'-P energy: -63.761
bonds (distance) P-C4' energy: -54.320
flat angles C4'-P-C4' energy: -75.723
flat angles P-C4'-P energy: -40.093
tors. eta vs tors. theta energy: -73.443
Dist. restrs. and SS energy: 5.707 (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: 8
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -881.811913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.811913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.903011 (E_RNA)
where:
Base-Base interactions energy: -561.506
where: short stacking energy: -241.585
Base-Backbone interact. energy: -2.579
local terms energy: -325.817390
where:
bonds (distance) C4'-P energy: -56.630
bonds (distance) P-C4' energy: -67.531
flat angles C4'-P-C4' energy: -82.009
flat angles P-C4'-P energy: -48.347
tors. eta vs tors. theta energy: -71.301
Dist. restrs. and SS energy: 8.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -758.396776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.396776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.363575 (E_RNA)
where:
Base-Base interactions energy: -492.384
where: short stacking energy: -174.469
Base-Backbone interact. energy: 4.097
local terms energy: -274.076651
where:
bonds (distance) C4'-P energy: -51.179
bonds (distance) P-C4' energy: -72.918
flat angles C4'-P-C4' energy: -66.964
flat angles P-C4'-P energy: -29.285
tors. eta vs tors. theta energy: -53.732
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: 1, replica: 9
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1312.738396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.738396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.762178 (E_RNA)
where:
Base-Base interactions energy: -884.754
where: short stacking energy: -373.131
Base-Backbone interact. energy: 0.200
local terms energy: -429.208560
where:
bonds (distance) C4'-P energy: -66.699
bonds (distance) P-C4' energy: -81.394
flat angles C4'-P-C4' energy: -93.058
flat angles P-C4'-P energy: -61.519
tors. eta vs tors. theta energy: -126.538
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1230.450805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.450805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.687013 (E_RNA)
where:
Base-Base interactions energy: -810.880
where: short stacking energy: -344.829
Base-Backbone interact. energy: -1.882
local terms energy: -419.925013
where:
bonds (distance) C4'-P energy: -70.613
bonds (distance) P-C4' energy: -74.769
flat angles C4'-P-C4' energy: -88.433
flat angles P-C4'-P energy: -58.801
tors. eta vs tors. theta energy: -127.309
Dist. restrs. and SS energy: 2.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1153.791090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.791090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.268033 (E_RNA)
where:
Base-Base interactions energy: -783.464
where: short stacking energy: -314.241
Base-Backbone interact. energy: 0.103
local terms energy: -373.906293
where:
bonds (distance) C4'-P energy: -66.181
bonds (distance) P-C4' energy: -72.563
flat angles C4'-P-C4' energy: -73.103
flat angles P-C4'-P energy: -56.052
tors. eta vs tors. theta energy: -106.007
Dist. restrs. and SS energy: 3.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1143.075441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.075441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.159852 (E_RNA)
where:
Base-Base interactions energy: -750.823
where: short stacking energy: -310.356
Base-Backbone interact. energy: -2.053
local terms energy: -396.283750
where:
bonds (distance) C4'-P energy: -81.075
bonds (distance) P-C4' energy: -80.824
flat angles C4'-P-C4' energy: -79.412
flat angles P-C4'-P energy: -47.286
tors. eta vs tors. theta energy: -107.687
Dist. restrs. and SS energy: 6.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1127.946889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.946889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.487726 (E_RNA)
where:
Base-Base interactions energy: -739.579
where: short stacking energy: -315.340
Base-Backbone interact. energy: -0.196
local terms energy: -389.712062
where:
bonds (distance) C4'-P energy: -73.366
bonds (distance) P-C4' energy: -69.222
flat angles C4'-P-C4' energy: -78.474
flat angles P-C4'-P energy: -52.241
tors. eta vs tors. theta energy: -116.410
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -965.073201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.073201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.562858 (E_RNA)
where:
Base-Base interactions energy: -631.767
where: short stacking energy: -248.908
Base-Backbone interact. energy: -1.137
local terms energy: -336.659191
where:
bonds (distance) C4'-P energy: -65.195
bonds (distance) P-C4' energy: -79.627
flat angles C4'-P-C4' energy: -77.160
flat angles P-C4'-P energy: -36.612
tors. eta vs tors. theta energy: -78.065
Dist. restrs. and SS energy: 4.490 (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: 2
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -952.097340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.097340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.483300 (E_RNA)
where:
Base-Base interactions energy: -624.573
where: short stacking energy: -259.489
Base-Backbone interact. energy: 0.041
local terms energy: -328.951339
where:
bonds (distance) C4'-P energy: -59.920
bonds (distance) P-C4' energy: -61.585
flat angles C4'-P-C4' energy: -75.828
flat angles P-C4'-P energy: -41.558
tors. eta vs tors. theta energy: -90.060
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -885.359017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.359017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.363808 (E_RNA)
where:
Base-Base interactions energy: -563.056
where: short stacking energy: -226.732
Base-Backbone interact. energy: 1.356
local terms energy: -330.664567
where:
bonds (distance) C4'-P energy: -69.956
bonds (distance) P-C4' energy: -68.442
flat angles C4'-P-C4' energy: -79.003
flat angles P-C4'-P energy: -48.501
tors. eta vs tors. theta energy: -64.763
Dist. restrs. and SS energy: 7.005 (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: 8
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -868.675568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.675568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.005056 (E_RNA)
where:
Base-Base interactions energy: -578.236
where: short stacking energy: -241.169
Base-Backbone interact. energy: 4.062
local terms energy: -300.831174
where:
bonds (distance) C4'-P energy: -60.738
bonds (distance) P-C4' energy: -63.800
flat angles C4'-P-C4' energy: -73.999
flat angles P-C4'-P energy: -40.532
tors. eta vs tors. theta energy: -61.763
Dist. restrs. and SS energy: 6.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -789.254367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.254367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.038632 (E_RNA)
where:
Base-Base interactions energy: -499.698
where: short stacking energy: -201.779
Base-Backbone interact. energy: 0.479
local terms energy: -300.819759
where:
bonds (distance) C4'-P energy: -69.824
bonds (distance) P-C4' energy: -67.284
flat angles C4'-P-C4' energy: -67.686
flat angles P-C4'-P energy: -38.656
tors. eta vs tors. theta energy: -57.369
Dist. restrs. and SS energy: 10.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1317.627287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.627287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.139120 (E_RNA)
where:
Base-Base interactions energy: -887.264
where: short stacking energy: -363.901
Base-Backbone interact. energy: -0.331
local terms energy: -431.543944
where:
bonds (distance) C4'-P energy: -78.466
bonds (distance) P-C4' energy: -78.422
flat angles C4'-P-C4' energy: -87.295
flat angles P-C4'-P energy: -59.001
tors. eta vs tors. theta energy: -128.359
Dist. restrs. and SS energy: 1.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1223.286019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.286019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.686341 (E_RNA)
where:
Base-Base interactions energy: -807.756
where: short stacking energy: -350.977
Base-Backbone interact. energy: -2.767
local terms energy: -414.163251
where:
bonds (distance) C4'-P energy: -77.784
bonds (distance) P-C4' energy: -69.187
flat angles C4'-P-C4' energy: -93.860
flat angles P-C4'-P energy: -56.976
tors. eta vs tors. theta energy: -116.357
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: 3, replica: 3
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1160.038267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.038267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.932463 (E_RNA)
where:
Base-Base interactions energy: -754.910
where: short stacking energy: -312.302
Base-Backbone interact. energy: -2.095
local terms energy: -408.926660
where:
bonds (distance) C4'-P energy: -77.081
bonds (distance) P-C4' energy: -78.492
flat angles C4'-P-C4' energy: -90.103
flat angles P-C4'-P energy: -58.378
tors. eta vs tors. theta energy: -104.873
Dist. restrs. and SS energy: 5.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1091.532669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.532669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.895010 (E_RNA)
where:
Base-Base interactions energy: -715.290
where: short stacking energy: -304.772
Base-Backbone interact. energy: -1.510
local terms energy: -377.095902
where:
bonds (distance) C4'-P energy: -70.410
bonds (distance) P-C4' energy: -61.407
flat angles C4'-P-C4' energy: -70.477
flat angles P-C4'-P energy: -66.025
tors. eta vs tors. theta energy: -108.777
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1110.799367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.799367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.809974 (E_RNA)
where:
Base-Base interactions energy: -725.991
where: short stacking energy: -300.543
Base-Backbone interact. energy: -1.077
local terms energy: -390.741980
where:
bonds (distance) C4'-P energy: -62.963
bonds (distance) P-C4' energy: -87.688
flat angles C4'-P-C4' energy: -84.102
flat angles P-C4'-P energy: -44.270
tors. eta vs tors. theta energy: -111.720
Dist. restrs. and SS energy: 7.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -989.097134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.097134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.427435 (E_RNA)
where:
Base-Base interactions energy: -659.827
where: short stacking energy: -271.039
Base-Backbone interact. energy: -1.002
local terms energy: -329.598251
where:
bonds (distance) C4'-P energy: -67.336
bonds (distance) P-C4' energy: -62.016
flat angles C4'-P-C4' energy: -67.683
flat angles P-C4'-P energy: -48.212
tors. eta vs tors. theta energy: -84.351
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -910.251760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.251760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.397122 (E_RNA)
where:
Base-Base interactions energy: -593.396
where: short stacking energy: -225.307
Base-Backbone interact. energy: 2.157
local terms energy: -324.158350
where:
bonds (distance) C4'-P energy: -69.979
bonds (distance) P-C4' energy: -57.361
flat angles C4'-P-C4' energy: -83.658
flat angles P-C4'-P energy: -41.374
tors. eta vs tors. theta energy: -71.786
Dist. restrs. and SS energy: 5.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -916.263087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.263087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.547351 (E_RNA)
where:
Base-Base interactions energy: -587.692
where: short stacking energy: -237.339
Base-Backbone interact. energy: -0.498
local terms energy: -330.357501
where:
bonds (distance) C4'-P energy: -78.635
bonds (distance) P-C4' energy: -69.294
flat angles C4'-P-C4' energy: -73.036
flat angles P-C4'-P energy: -43.003
tors. eta vs tors. theta energy: -66.389
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -876.986917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.986917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.581506 (E_RNA)
where:
Base-Base interactions energy: -553.093
where: short stacking energy: -218.684
Base-Backbone interact. energy: -1.055
local terms energy: -331.433764
where:
bonds (distance) C4'-P energy: -73.122
bonds (distance) P-C4' energy: -78.396
flat angles C4'-P-C4' energy: -70.723
flat angles P-C4'-P energy: -35.932
tors. eta vs tors. theta energy: -73.260
Dist. restrs. and SS energy: 8.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -831.055286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.055286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.354892 (E_RNA)
where:
Base-Base interactions energy: -530.736
where: short stacking energy: -203.258
Base-Backbone interact. energy: 0.686
local terms energy: -302.305056
where:
bonds (distance) C4'-P energy: -66.526
bonds (distance) P-C4' energy: -74.308
flat angles C4'-P-C4' energy: -70.527
flat angles P-C4'-P energy: -30.389
tors. eta vs tors. theta energy: -60.555
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1299.643278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.643278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.897846 (E_RNA)
where:
Base-Base interactions energy: -877.425
where: short stacking energy: -376.229
Base-Backbone interact. energy: -1.061
local terms energy: -422.411261
where:
bonds (distance) C4'-P energy: -72.734
bonds (distance) P-C4' energy: -69.462
flat angles C4'-P-C4' energy: -97.930
flat angles P-C4'-P energy: -57.208
tors. eta vs tors. theta energy: -125.077
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: 2, replica: 5
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1250.390372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.390372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.502853 (E_RNA)
where:
Base-Base interactions energy: -815.505
where: short stacking energy: -351.319
Base-Backbone interact. energy: -1.388
local terms energy: -435.609366
where:
bonds (distance) C4'-P energy: -79.304
bonds (distance) P-C4' energy: -82.765
flat angles C4'-P-C4' energy: -84.117
flat angles P-C4'-P energy: -66.102
tors. eta vs tors. theta energy: -123.322
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: 3, replica: 3
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1168.416127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.416127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.255631 (E_RNA)
where:
Base-Base interactions energy: -765.382
where: short stacking energy: -313.141
Base-Backbone interact. energy: -2.001
local terms energy: -404.872965
where:
bonds (distance) C4'-P energy: -70.297
bonds (distance) P-C4' energy: -77.341
flat angles C4'-P-C4' energy: -89.245
flat angles P-C4'-P energy: -58.964
tors. eta vs tors. theta energy: -109.026
Dist. restrs. and SS energy: 3.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -1167.178534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.178534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.183925 (E_RNA)
where:
Base-Base interactions energy: -777.274
where: short stacking energy: -338.645
Base-Backbone interact. energy: -1.535
local terms energy: -389.374776
where:
bonds (distance) C4'-P energy: -57.154
bonds (distance) P-C4' energy: -79.533
flat angles C4'-P-C4' energy: -86.224
flat angles P-C4'-P energy: -49.692
tors. eta vs tors. theta energy: -116.772
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1130.650491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.650491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.338085 (E_RNA)
where:
Base-Base interactions energy: -724.073
where: short stacking energy: -311.810
Base-Backbone interact. energy: -1.480
local terms energy: -410.785038
where:
bonds (distance) C4'-P energy: -68.972
bonds (distance) P-C4' energy: -76.173
flat angles C4'-P-C4' energy: -89.847
flat angles P-C4'-P energy: -55.408
tors. eta vs tors. theta energy: -120.385
Dist. restrs. and SS energy: 5.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -1026.554251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.554251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.893456 (E_RNA)
where:
Base-Base interactions energy: -665.497
where: short stacking energy: -249.600
Base-Backbone interact. energy: -0.129
local terms energy: -362.267152
where:
bonds (distance) C4'-P energy: -72.646
bonds (distance) P-C4' energy: -74.976
flat angles C4'-P-C4' energy: -75.435
flat angles P-C4'-P energy: -50.592
tors. eta vs tors. theta energy: -88.619
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: 7, replica: 4
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -911.045091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.045091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.504654 (E_RNA)
where:
Base-Base interactions energy: -603.412
where: short stacking energy: -238.405
Base-Backbone interact. energy: -1.439
local terms energy: -309.653460
where:
bonds (distance) C4'-P energy: -62.092
bonds (distance) P-C4' energy: -73.051
flat angles C4'-P-C4' energy: -74.281
flat angles P-C4'-P energy: -40.631
tors. eta vs tors. theta energy: -59.599
Dist. restrs. and SS energy: 3.460 (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: 10
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -836.937973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.937973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.983650 (E_RNA)
where:
Base-Base interactions energy: -547.534
where: short stacking energy: -246.450
Base-Backbone interact. energy: 3.115
local terms energy: -304.564428
where:
bonds (distance) C4'-P energy: -64.766
bonds (distance) P-C4' energy: -53.928
flat angles C4'-P-C4' energy: -74.213
flat angles P-C4'-P energy: -41.118
tors. eta vs tors. theta energy: -70.540
Dist. restrs. and SS energy: 12.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -885.163388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.163388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.105574 (E_RNA)
where:
Base-Base interactions energy: -571.744
where: short stacking energy: -213.380
Base-Backbone interact. energy: -2.036
local terms energy: -321.325469
where:
bonds (distance) C4'-P energy: -63.361
bonds (distance) P-C4' energy: -67.575
flat angles C4'-P-C4' energy: -78.287
flat angles P-C4'-P energy: -46.929
tors. eta vs tors. theta energy: -65.174
Dist. restrs. and SS energy: 9.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -809.693624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.693624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.644134 (E_RNA)
where:
Base-Base interactions energy: -519.029
where: short stacking energy: -211.460
Base-Backbone interact. energy: 4.932
local terms energy: -301.547214
where:
bonds (distance) C4'-P energy: -71.318
bonds (distance) P-C4' energy: -64.017
flat angles C4'-P-C4' energy: -58.860
flat angles P-C4'-P energy: -37.539
tors. eta vs tors. theta energy: -69.814
Dist. restrs. and SS energy: 5.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1328.445187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.445187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.556373 (E_RNA)
where:
Base-Base interactions energy: -881.924
where: short stacking energy: -373.969
Base-Backbone interact. energy: -0.957
local terms energy: -447.674900
where:
bonds (distance) C4'-P energy: -93.052
bonds (distance) P-C4' energy: -79.474
flat angles C4'-P-C4' energy: -88.640
flat angles P-C4'-P energy: -53.810
tors. eta vs tors. theta energy: -132.699
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -1237.580162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.580162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.062606 (E_RNA)
where:
Base-Base interactions energy: -821.308
where: short stacking energy: -357.665
Base-Backbone interact. energy: -1.258
local terms energy: -416.496886
where:
bonds (distance) C4'-P energy: -76.428
bonds (distance) P-C4' energy: -80.108
flat angles C4'-P-C4' energy: -77.989
flat angles P-C4'-P energy: -57.319
tors. eta vs tors. theta energy: -124.653
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1159.614240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.614240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.022829 (E_RNA)
where:
Base-Base interactions energy: -770.217
where: short stacking energy: -329.906
Base-Backbone interact. energy: -1.833
local terms energy: -392.972043
where:
bonds (distance) C4'-P energy: -59.450
bonds (distance) P-C4' energy: -81.140
flat angles C4'-P-C4' energy: -82.222
flat angles P-C4'-P energy: -54.667
tors. eta vs tors. theta energy: -115.493
Dist. restrs. and SS energy: 5.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1131.127372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.127372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.872050 (E_RNA)
where:
Base-Base interactions energy: -758.019
where: short stacking energy: -309.605
Base-Backbone interact. energy: 1.416
local terms energy: -380.269101
where:
bonds (distance) C4'-P energy: -67.342
bonds (distance) P-C4' energy: -65.384
flat angles C4'-P-C4' energy: -81.816
flat angles P-C4'-P energy: -53.564
tors. eta vs tors. theta energy: -112.163
Dist. restrs. and SS energy: 5.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1150.193997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.193997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.338847 (E_RNA)
where:
Base-Base interactions energy: -767.004
where: short stacking energy: -326.484
Base-Backbone interact. energy: -1.166
local terms energy: -383.169083
where:
bonds (distance) C4'-P energy: -71.486
bonds (distance) P-C4' energy: -69.634
flat angles C4'-P-C4' energy: -87.302
flat angles P-C4'-P energy: -45.892
tors. eta vs tors. theta energy: -108.855
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: 6, replica: 2
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1030.244363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.244363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.169058 (E_RNA)
where:
Base-Base interactions energy: -673.488
where: short stacking energy: -293.741
Base-Backbone interact. energy: 0.008
local terms energy: -358.688623
where:
bonds (distance) C4'-P energy: -68.798
bonds (distance) P-C4' energy: -65.444
flat angles C4'-P-C4' energy: -80.723
flat angles P-C4'-P energy: -49.217
tors. eta vs tors. theta energy: -94.507
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -932.023402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.023402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.985206 (E_RNA)
where:
Base-Base interactions energy: -615.842
where: short stacking energy: -257.897
Base-Backbone interact. energy: -0.139
local terms energy: -320.004507
where:
bonds (distance) C4'-P energy: -60.601
bonds (distance) P-C4' energy: -59.301
flat angles C4'-P-C4' energy: -65.679
flat angles P-C4'-P energy: -48.702
tors. eta vs tors. theta energy: -85.721
Dist. restrs. and SS energy: 3.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -882.570451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.570451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.234518 (E_RNA)
where:
Base-Base interactions energy: -576.793
where: short stacking energy: -227.362
Base-Backbone interact. energy: 0.411
local terms energy: -310.852408
where:
bonds (distance) C4'-P energy: -63.175
bonds (distance) P-C4' energy: -68.527
flat angles C4'-P-C4' energy: -68.795
flat angles P-C4'-P energy: -43.361
tors. eta vs tors. theta energy: -66.995
Dist. restrs. and SS energy: 4.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -872.254960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.254960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.335459 (E_RNA)
where:
Base-Base interactions energy: -580.963
where: short stacking energy: -236.619
Base-Backbone interact. energy: -1.511
local terms energy: -296.861063
where:
bonds (distance) C4'-P energy: -54.623
bonds (distance) P-C4' energy: -63.235
flat angles C4'-P-C4' energy: -69.339
flat angles P-C4'-P energy: -43.834
tors. eta vs tors. theta energy: -65.830
Dist. restrs. and SS energy: 7.080 (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: 8
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -829.248075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.248075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.307503 (E_RNA)
where:
Base-Base interactions energy: -529.827
where: short stacking energy: -222.965
Base-Backbone interact. energy: -0.906
local terms energy: -305.574864
where:
bonds (distance) C4'-P energy: -58.469
bonds (distance) P-C4' energy: -63.742
flat angles C4'-P-C4' energy: -68.925
flat angles P-C4'-P energy: -49.708
tors. eta vs tors. theta energy: -64.730
Dist. restrs. and SS energy: 7.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1304.586195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.586195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.619423 (E_RNA)
where:
Base-Base interactions energy: -850.764
where: short stacking energy: -361.492
Base-Backbone interact. energy: -2.257
local terms energy: -452.598689
where:
bonds (distance) C4'-P energy: -72.734
bonds (distance) P-C4' energy: -88.076
flat angles C4'-P-C4' energy: -95.219
flat angles P-C4'-P energy: -70.122
tors. eta vs tors. theta energy: -126.448
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: 5
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1250.798436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.798436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.947766 (E_RNA)
where:
Base-Base interactions energy: -818.569
where: short stacking energy: -348.705
Base-Backbone interact. energy: -2.054
local terms energy: -434.324510
where:
bonds (distance) C4'-P energy: -81.331
bonds (distance) P-C4' energy: -84.211
flat angles C4'-P-C4' energy: -84.589
flat angles P-C4'-P energy: -54.555
tors. eta vs tors. theta energy: -129.639
Dist. restrs. and SS energy: 4.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1129.414221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.414221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.106879 (E_RNA)
where:
Base-Base interactions energy: -745.114
where: short stacking energy: -316.678
Base-Backbone interact. energy: -1.420
local terms energy: -387.572553
where:
bonds (distance) C4'-P energy: -77.034
bonds (distance) P-C4' energy: -74.564
flat angles C4'-P-C4' energy: -82.437
flat angles P-C4'-P energy: -42.818
tors. eta vs tors. theta energy: -110.720
Dist. restrs. and SS energy: 4.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1139.588935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.588935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.892200 (E_RNA)
where:
Base-Base interactions energy: -764.629
where: short stacking energy: -319.536
Base-Backbone interact. energy: -2.030
local terms energy: -378.233337
where:
bonds (distance) C4'-P energy: -63.358
bonds (distance) P-C4' energy: -68.997
flat angles C4'-P-C4' energy: -79.224
flat angles P-C4'-P energy: -53.173
tors. eta vs tors. theta energy: -113.482
Dist. restrs. and SS energy: 5.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1100.882091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.882091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.558967 (E_RNA)
where:
Base-Base interactions energy: -731.900
where: short stacking energy: -305.374
Base-Backbone interact. energy: -0.291
local terms energy: -369.367825
where:
bonds (distance) C4'-P energy: -73.068
bonds (distance) P-C4' energy: -67.389
flat angles C4'-P-C4' energy: -69.818
flat angles P-C4'-P energy: -49.074
tors. eta vs tors. theta energy: -110.019
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: 6, replica: 2
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -983.447915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.447915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.336391 (E_RNA)
where:
Base-Base interactions energy: -650.600
where: short stacking energy: -252.282
Base-Backbone interact. energy: -4.112
local terms energy: -331.624453
where:
bonds (distance) C4'-P energy: -58.736
bonds (distance) P-C4' energy: -66.960
flat angles C4'-P-C4' energy: -70.497
flat angles P-C4'-P energy: -39.886
tors. eta vs tors. theta energy: -95.546
Dist. restrs. and SS energy: 2.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -905.921210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.921210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.224155 (E_RNA)
where:
Base-Base interactions energy: -594.903
where: short stacking energy: -250.022
Base-Backbone interact. energy: -0.085
local terms energy: -320.235768
where:
bonds (distance) C4'-P energy: -61.852
bonds (distance) P-C4' energy: -68.835
flat angles C4'-P-C4' energy: -72.533
flat angles P-C4'-P energy: -40.365
tors. eta vs tors. theta energy: -76.651
Dist. restrs. and SS energy: 9.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -913.655642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.655642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.168938 (E_RNA)
where:
Base-Base interactions energy: -584.419
where: short stacking energy: -252.926
Base-Backbone interact. energy: -2.270
local terms energy: -338.479456
where:
bonds (distance) C4'-P energy: -67.387
bonds (distance) P-C4' energy: -68.692
flat angles C4'-P-C4' energy: -66.603
flat angles P-C4'-P energy: -48.361
tors. eta vs tors. theta energy: -87.437
Dist. restrs. and SS energy: 11.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -830.732635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.732635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.482723 (E_RNA)
where:
Base-Base interactions energy: -551.379
where: short stacking energy: -224.555
Base-Backbone interact. energy: -0.325
local terms energy: -285.778244
where:
bonds (distance) C4'-P energy: -55.795
bonds (distance) P-C4' energy: -70.633
flat angles C4'-P-C4' energy: -63.957
flat angles P-C4'-P energy: -26.148
tors. eta vs tors. theta energy: -69.246
Dist. restrs. and SS energy: 6.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -854.667870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.667870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.186502 (E_RNA)
where:
Base-Base interactions energy: -544.871
where: short stacking energy: -223.755
Base-Backbone interact. energy: -1.498
local terms energy: -314.817347
where:
bonds (distance) C4'-P energy: -65.618
bonds (distance) P-C4' energy: -62.943
flat angles C4'-P-C4' energy: -73.578
flat angles P-C4'-P energy: -46.603
tors. eta vs tors. theta energy: -66.075
Dist. restrs. and SS energy: 6.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1309.300982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.300982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.204645 (E_RNA)
where:
Base-Base interactions energy: -892.341
where: short stacking energy: -369.943
Base-Backbone interact. energy: -1.866
local terms energy: -415.997622
where:
bonds (distance) C4'-P energy: -66.367
bonds (distance) P-C4' energy: -76.956
flat angles C4'-P-C4' energy: -89.264
flat angles P-C4'-P energy: -60.881
tors. eta vs tors. theta energy: -122.530
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1231.208220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.208220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.801123 (E_RNA)
where:
Base-Base interactions energy: -806.255
where: short stacking energy: -347.082
Base-Backbone interact. energy: -0.677
local terms energy: -425.869577
where:
bonds (distance) C4'-P energy: -75.448
bonds (distance) P-C4' energy: -80.830
flat angles C4'-P-C4' energy: -84.299
flat angles P-C4'-P energy: -66.154
tors. eta vs tors. theta energy: -119.139
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1158.914985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.914985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.629842 (E_RNA)
where:
Base-Base interactions energy: -770.615
where: short stacking energy: -312.411
Base-Backbone interact. energy: -1.523
local terms energy: -391.491898
where:
bonds (distance) C4'-P energy: -79.781
bonds (distance) P-C4' energy: -78.499
flat angles C4'-P-C4' energy: -76.671
flat angles P-C4'-P energy: -55.509
tors. eta vs tors. theta energy: -101.031
Dist. restrs. and SS energy: 4.715 (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: 1
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1142.477407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.741943 (E_RNA)
where:
Base-Base interactions energy: -769.562
where: short stacking energy: -323.559
Base-Backbone interact. energy: -0.031
local terms energy: -376.149162
where:
bonds (distance) C4'-P energy: -79.757
bonds (distance) P-C4' energy: -66.447
flat angles C4'-P-C4' energy: -69.802
flat angles P-C4'-P energy: -54.335
tors. eta vs tors. theta energy: -105.808
Dist. restrs. and SS energy: 3.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1097.553784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.553784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.437490 (E_RNA)
where:
Base-Base interactions energy: -706.564
where: short stacking energy: -310.563
Base-Backbone interact. energy: -1.797
local terms energy: -394.075918
where:
bonds (distance) C4'-P energy: -71.015
bonds (distance) P-C4' energy: -85.991
flat angles C4'-P-C4' energy: -77.760
flat angles P-C4'-P energy: -53.198
tors. eta vs tors. theta energy: -106.111
Dist. restrs. and SS energy: 4.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -991.328344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.328344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.411825 (E_RNA)
where:
Base-Base interactions energy: -645.863
where: short stacking energy: -253.083
Base-Backbone interact. energy: 1.694
local terms energy: -348.242669
where:
bonds (distance) C4'-P energy: -67.489
bonds (distance) P-C4' energy: -66.572
flat angles C4'-P-C4' energy: -70.281
flat angles P-C4'-P energy: -63.758
tors. eta vs tors. theta energy: -80.143
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -933.170879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.170879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.529149 (E_RNA)
where:
Base-Base interactions energy: -596.151
where: short stacking energy: -247.756
Base-Backbone interact. energy: -2.692
local terms energy: -344.685447
where:
bonds (distance) C4'-P energy: -75.222
bonds (distance) P-C4' energy: -81.130
flat angles C4'-P-C4' energy: -68.849
flat angles P-C4'-P energy: -41.928
tors. eta vs tors. theta energy: -77.557
Dist. restrs. and SS energy: 10.358 (S_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: 55
Temperature: 1.250000
Total energy: -859.163315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.163315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.497395 (E_RNA)
where:
Base-Base interactions energy: -540.011
where: short stacking energy: -227.609
Base-Backbone interact. energy: -1.611
local terms energy: -327.875160
where:
bonds (distance) C4'-P energy: -66.359
bonds (distance) P-C4' energy: -63.579
flat angles C4'-P-C4' energy: -80.105
flat angles P-C4'-P energy: -42.448
tors. eta vs tors. theta energy: -75.385
Dist. restrs. and SS energy: 10.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -874.960104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.960104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.816380 (E_RNA)
where:
Base-Base interactions energy: -567.753
where: short stacking energy: -236.491
Base-Backbone interact. energy: -0.580
local terms energy: -314.483678
where:
bonds (distance) C4'-P energy: -49.942
bonds (distance) P-C4' energy: -63.904
flat angles C4'-P-C4' energy: -76.901
flat angles P-C4'-P energy: -44.305
tors. eta vs tors. theta energy: -79.431
Dist. restrs. and SS energy: 7.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -799.745948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.745948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.963050 (E_RNA)
where:
Base-Base interactions energy: -523.401
where: short stacking energy: -207.464
Base-Backbone interact. energy: -2.082
local terms energy: -288.479654
where:
bonds (distance) C4'-P energy: -59.184
bonds (distance) P-C4' energy: -55.209
flat angles C4'-P-C4' energy: -73.064
flat angles P-C4'-P energy: -42.010
tors. eta vs tors. theta energy: -59.012
Dist. restrs. and SS energy: 14.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1283.755935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.755935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.722837 (E_RNA)
where:
Base-Base interactions energy: -870.337
where: short stacking energy: -349.003
Base-Backbone interact. energy: 1.913
local terms energy: -416.298593
where:
bonds (distance) C4'-P energy: -72.181
bonds (distance) P-C4' energy: -84.633
flat angles C4'-P-C4' energy: -89.051
flat angles P-C4'-P energy: -54.218
tors. eta vs tors. theta energy: -116.216
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: 2, replica: 5
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1225.805782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.805782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.625324 (E_RNA)
where:
Base-Base interactions energy: -806.405
where: short stacking energy: -333.143
Base-Backbone interact. energy: -1.137
local terms energy: -420.083558
where:
bonds (distance) C4'-P energy: -80.831
bonds (distance) P-C4' energy: -80.250
flat angles C4'-P-C4' energy: -91.102
flat angles P-C4'-P energy: -48.330
tors. eta vs tors. theta energy: -119.571
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1174.304862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.304862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.372092 (E_RNA)
where:
Base-Base interactions energy: -767.191
where: short stacking energy: -329.958
Base-Backbone interact. energy: 0.316
local terms energy: -409.497089
where:
bonds (distance) C4'-P energy: -72.957
bonds (distance) P-C4' energy: -82.956
flat angles C4'-P-C4' energy: -86.568
flat angles P-C4'-P energy: -51.274
tors. eta vs tors. theta energy: -115.742
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: 4, replica: 3
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1127.267255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.267255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.799928 (E_RNA)
where:
Base-Base interactions energy: -746.239
where: short stacking energy: -300.113
Base-Backbone interact. energy: -1.572
local terms energy: -385.989184
where:
bonds (distance) C4'-P energy: -73.564
bonds (distance) P-C4' energy: -76.765
flat angles C4'-P-C4' energy: -76.538
flat angles P-C4'-P energy: -55.356
tors. eta vs tors. theta energy: -103.766
Dist. restrs. and SS energy: 6.533 (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: 7
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -1117.565018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.565018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.909399 (E_RNA)
where:
Base-Base interactions energy: -749.172
where: short stacking energy: -312.577
Base-Backbone interact. energy: -0.645
local terms energy: -376.091849
where:
bonds (distance) C4'-P energy: -67.712
bonds (distance) P-C4' energy: -67.800
flat angles C4'-P-C4' energy: -69.570
flat angles P-C4'-P energy: -56.530
tors. eta vs tors. theta energy: -114.480
Dist. restrs. and SS energy: 8.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -1047.201189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.201189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.502899 (E_RNA)
where:
Base-Base interactions energy: -698.840
where: short stacking energy: -293.647
Base-Backbone interact. energy: -0.204
local terms energy: -349.458765
where:
bonds (distance) C4'-P energy: -54.443
bonds (distance) P-C4' energy: -71.911
flat angles C4'-P-C4' energy: -73.748
flat angles P-C4'-P energy: -48.682
tors. eta vs tors. theta energy: -100.675
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -939.718355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.718355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.450017 (E_RNA)
where:
Base-Base interactions energy: -606.919
where: short stacking energy: -250.878
Base-Backbone interact. energy: -1.865
local terms energy: -336.665913
where:
bonds (distance) C4'-P energy: -82.106
bonds (distance) P-C4' energy: -68.389
flat angles C4'-P-C4' energy: -68.056
flat angles P-C4'-P energy: -43.446
tors. eta vs tors. theta energy: -74.669
Dist. restrs. and SS energy: 5.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -847.021690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.021690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.702985 (E_RNA)
where:
Base-Base interactions energy: -547.468
where: short stacking energy: -219.621
Base-Backbone interact. energy: -0.681
local terms energy: -301.554062
where:
bonds (distance) C4'-P energy: -61.659
bonds (distance) P-C4' energy: -57.091
flat angles C4'-P-C4' energy: -68.179
flat angles P-C4'-P energy: -46.354
tors. eta vs tors. theta energy: -68.272
Dist. restrs. and SS energy: 2.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -852.237281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.237281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.239070 (E_RNA)
where:
Base-Base interactions energy: -534.953
where: short stacking energy: -223.389
Base-Backbone interact. energy: -1.013
local terms energy: -321.272199
where:
bonds (distance) C4'-P energy: -68.702
bonds (distance) P-C4' energy: -70.666
flat angles C4'-P-C4' energy: -69.682
flat angles P-C4'-P energy: -45.166
tors. eta vs tors. theta energy: -67.056
Dist. restrs. and SS energy: 5.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -798.484265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.484265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.947407 (E_RNA)
where:
Base-Base interactions energy: -530.560
where: short stacking energy: -220.348
Base-Backbone interact. energy: 1.038
local terms energy: -272.424734
where:
bonds (distance) C4'-P energy: -65.098
bonds (distance) P-C4' energy: -64.647
flat angles C4'-P-C4' energy: -53.921
flat angles P-C4'-P energy: -35.414
tors. eta vs tors. theta energy: -53.346
Dist. restrs. and SS energy: 3.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1305.832844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.832844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.169248 (E_RNA)
where:
Base-Base interactions energy: -866.138
where: short stacking energy: -352.698
Base-Backbone interact. energy: -4.488
local terms energy: -436.543243
where:
bonds (distance) C4'-P energy: -86.734
bonds (distance) P-C4' energy: -79.201
flat angles C4'-P-C4' energy: -88.578
flat angles P-C4'-P energy: -58.620
tors. eta vs tors. theta energy: -123.410
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: 2, replica: 5
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1206.775016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.775016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.374069 (E_RNA)
where:
Base-Base interactions energy: -795.713
where: short stacking energy: -339.788
Base-Backbone interact. energy: -0.195
local terms energy: -412.466712
where:
bonds (distance) C4'-P energy: -82.326
bonds (distance) P-C4' energy: -69.047
flat angles C4'-P-C4' energy: -82.892
flat angles P-C4'-P energy: -63.034
tors. eta vs tors. theta energy: -115.167
Dist. restrs. and SS energy: 1.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1157.318879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.318879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.817211 (E_RNA)
where:
Base-Base interactions energy: -758.269
where: short stacking energy: -331.995
Base-Backbone interact. energy: -1.783
local terms energy: -398.764734
where:
bonds (distance) C4'-P energy: -69.047
bonds (distance) P-C4' energy: -71.671
flat angles C4'-P-C4' energy: -85.080
flat angles P-C4'-P energy: -57.144
tors. eta vs tors. theta energy: -115.823
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: 4, replica: 7
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -1132.555457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.555457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.628408 (E_RNA)
where:
Base-Base interactions energy: -764.569
where: short stacking energy: -311.201
Base-Backbone interact. energy: 5.919
local terms energy: -379.978396
where:
bonds (distance) C4'-P energy: -67.629
bonds (distance) P-C4' energy: -72.746
flat angles C4'-P-C4' energy: -83.984
flat angles P-C4'-P energy: -51.730
tors. eta vs tors. theta energy: -103.890
Dist. restrs. and SS energy: 6.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1057.089201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.089201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.730888 (E_RNA)
where:
Base-Base interactions energy: -730.311
where: short stacking energy: -293.176
Base-Backbone interact. energy: -2.742
local terms energy: -334.677922
where:
bonds (distance) C4'-P energy: -64.667
bonds (distance) P-C4' energy: -59.874
flat angles C4'-P-C4' energy: -79.038
flat angles P-C4'-P energy: -37.051
tors. eta vs tors. theta energy: -94.048
Dist. restrs. and SS energy: 10.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -1068.339049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.339049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.965990 (E_RNA)
where:
Base-Base interactions energy: -706.864
where: short stacking energy: -289.266
Base-Backbone interact. energy: -0.354
local terms energy: -363.747736
where:
bonds (distance) C4'-P energy: -63.399
bonds (distance) P-C4' energy: -80.891
flat angles C4'-P-C4' energy: -75.139
flat angles P-C4'-P energy: -44.921
tors. eta vs tors. theta energy: -99.398
Dist. restrs. and SS energy: 2.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -871.178028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.178028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.532632 (E_RNA)
where:
Base-Base interactions energy: -555.778
where: short stacking energy: -236.700
Base-Backbone interact. energy: 2.484
local terms energy: -329.238616
where:
bonds (distance) C4'-P energy: -71.714
bonds (distance) P-C4' energy: -69.178
flat angles C4'-P-C4' energy: -70.321
flat angles P-C4'-P energy: -42.505
tors. eta vs tors. theta energy: -75.522
Dist. restrs. and SS energy: 11.355 (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: 8
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -878.953377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.953377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.812942 (E_RNA)
where:
Base-Base interactions energy: -596.610
where: short stacking energy: -256.037
Base-Backbone interact. energy: -0.997
local terms energy: -292.206150
where:
bonds (distance) C4'-P energy: -63.557
bonds (distance) P-C4' energy: -65.660
flat angles C4'-P-C4' energy: -65.510
flat angles P-C4'-P energy: -31.364
tors. eta vs tors. theta energy: -66.115
Dist. restrs. and SS energy: 10.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -857.768806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.768806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.378331 (E_RNA)
where:
Base-Base interactions energy: -557.045
where: short stacking energy: -228.173
Base-Backbone interact. energy: -0.507
local terms energy: -312.826049
where:
bonds (distance) C4'-P energy: -54.758
bonds (distance) P-C4' energy: -75.411
flat angles C4'-P-C4' energy: -60.888
flat angles P-C4'-P energy: -47.514
tors. eta vs tors. theta energy: -74.256
Dist. restrs. and SS energy: 12.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -781.628061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.628061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.969466 (E_RNA)
where:
Base-Base interactions energy: -523.890
where: short stacking energy: -204.466
Base-Backbone interact. energy: -0.023
local terms energy: -268.056501
where:
bonds (distance) C4'-P energy: -50.852
bonds (distance) P-C4' energy: -57.686
flat angles C4'-P-C4' energy: -71.290
flat angles P-C4'-P energy: -26.875
tors. eta vs tors. theta energy: -61.354
Dist. restrs. and SS energy: 10.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1313.978796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.978796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.398122 (E_RNA)
where:
Base-Base interactions energy: -876.236
where: short stacking energy: -356.166
Base-Backbone interact. energy: -1.144
local terms energy: -440.018172
where:
bonds (distance) C4'-P energy: -82.400
bonds (distance) P-C4' energy: -80.234
flat angles C4'-P-C4' energy: -83.226
flat angles P-C4'-P energy: -65.812
tors. eta vs tors. theta energy: -128.347
Dist. restrs. and SS energy: 3.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1220.876659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.876659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.054379 (E_RNA)
where:
Base-Base interactions energy: -797.264
where: short stacking energy: -354.541
Base-Backbone interact. energy: 0.034
local terms energy: -424.824831
where:
bonds (distance) C4'-P energy: -79.488
bonds (distance) P-C4' energy: -77.820
flat angles C4'-P-C4' energy: -81.605
flat angles P-C4'-P energy: -69.649
tors. eta vs tors. theta energy: -116.263
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: 3, replica: 7
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1210.985013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.985013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.593221 (E_RNA)
where:
Base-Base interactions energy: -814.871
where: short stacking energy: -338.100
Base-Backbone interact. energy: -0.252
local terms energy: -401.470341
where:
bonds (distance) C4'-P energy: -87.206
bonds (distance) P-C4' energy: -63.307
flat angles C4'-P-C4' energy: -89.957
flat angles P-C4'-P energy: -52.166
tors. eta vs tors. theta energy: -108.833
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: 4, replica: 1
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1166.041382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.041382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.673042 (E_RNA)
where:
Base-Base interactions energy: -781.728
where: short stacking energy: -338.494
Base-Backbone interact. energy: 1.752
local terms energy: -387.696834
where:
bonds (distance) C4'-P energy: -76.047
bonds (distance) P-C4' energy: -74.263
flat angles C4'-P-C4' energy: -73.395
flat angles P-C4'-P energy: -52.488
tors. eta vs tors. theta energy: -111.503
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -1101.477795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.477795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.779208 (E_RNA)
where:
Base-Base interactions energy: -732.661
where: short stacking energy: -294.542
Base-Backbone interact. energy: -1.514
local terms energy: -374.604016
where:
bonds (distance) C4'-P energy: -66.845
bonds (distance) P-C4' energy: -74.572
flat angles C4'-P-C4' energy: -85.397
flat angles P-C4'-P energy: -46.656
tors. eta vs tors. theta energy: -101.133
Dist. restrs. and SS energy: 7.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -1048.919849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.919849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.221264 (E_RNA)
where:
Base-Base interactions energy: -694.815
where: short stacking energy: -287.849
Base-Backbone interact. energy: 0.581
local terms energy: -355.987449
where:
bonds (distance) C4'-P energy: -59.036
bonds (distance) P-C4' energy: -61.540
flat angles C4'-P-C4' energy: -73.874
flat angles P-C4'-P energy: -53.785
tors. eta vs tors. theta energy: -107.753
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -900.682630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.682630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.912044 (E_RNA)
where:
Base-Base interactions energy: -586.145
where: short stacking energy: -235.338
Base-Backbone interact. energy: 1.813
local terms energy: -325.579608
where:
bonds (distance) C4'-P energy: -61.224
bonds (distance) P-C4' energy: -67.507
flat angles C4'-P-C4' energy: -79.603
flat angles P-C4'-P energy: -49.151
tors. eta vs tors. theta energy: -68.095
Dist. restrs. and SS energy: 9.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -843.420202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.420202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.096595 (E_RNA)
where:
Base-Base interactions energy: -537.508
where: short stacking energy: -214.082
Base-Backbone interact. energy: 6.973
local terms energy: -317.561818
where:
bonds (distance) C4'-P energy: -60.665
bonds (distance) P-C4' energy: -77.987
flat angles C4'-P-C4' energy: -57.981
flat angles P-C4'-P energy: -50.581
tors. eta vs tors. theta energy: -70.347
Dist. restrs. and SS energy: 4.676 (S_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: 58
Temperature: 1.300000
Total energy: -851.640142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.640142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.665489 (E_RNA)
where:
Base-Base interactions energy: -559.040
where: short stacking energy: -215.355
Base-Backbone interact. energy: -0.691
local terms energy: -301.934867
where:
bonds (distance) C4'-P energy: -65.712
bonds (distance) P-C4' energy: -64.725
flat angles C4'-P-C4' energy: -58.650
flat angles P-C4'-P energy: -47.291
tors. eta vs tors. theta energy: -65.557
Dist. restrs. and SS energy: 10.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -834.320472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.320472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.838213 (E_RNA)
where:
Base-Base interactions energy: -547.230
where: short stacking energy: -220.971
Base-Backbone interact. energy: -1.233
local terms energy: -293.375963
where:
bonds (distance) C4'-P energy: -68.799
bonds (distance) P-C4' energy: -60.500
flat angles C4'-P-C4' energy: -56.278
flat angles P-C4'-P energy: -41.950
tors. eta vs tors. theta energy: -65.850
Dist. restrs. and SS energy: 7.518 (S_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: 59
Temperature: 0.900000
Total energy: -1333.756056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.756056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.812341 (E_RNA)
where:
Base-Base interactions energy: -889.640
where: short stacking energy: -360.309
Base-Backbone interact. energy: -0.607
local terms energy: -445.564862
where:
bonds (distance) C4'-P energy: -76.241
bonds (distance) P-C4' energy: -79.562
flat angles C4'-P-C4' energy: -86.362
flat angles P-C4'-P energy: -68.702
tors. eta vs tors. theta energy: -134.698
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1204.158157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.158157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.697792 (E_RNA)
where:
Base-Base interactions energy: -776.869
where: short stacking energy: -340.330
Base-Backbone interact. energy: -1.329
local terms energy: -426.499378
where:
bonds (distance) C4'-P energy: -71.275
bonds (distance) P-C4' energy: -85.808
flat angles C4'-P-C4' energy: -83.948
flat angles P-C4'-P energy: -69.783
tors. eta vs tors. theta energy: -115.685
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1149.059533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.059533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.926037 (E_RNA)
where:
Base-Base interactions energy: -756.112
where: short stacking energy: -329.989
Base-Backbone interact. energy: -0.731
local terms energy: -401.083292
where:
bonds (distance) C4'-P energy: -71.493
bonds (distance) P-C4' energy: -78.613
flat angles C4'-P-C4' energy: -84.630
flat angles P-C4'-P energy: -63.849
tors. eta vs tors. theta energy: -102.499
Dist. restrs. and SS energy: 8.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1153.590270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.590270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.410521 (E_RNA)
where:
Base-Base interactions energy: -769.412
where: short stacking energy: -304.568
Base-Backbone interact. energy: 2.261
local terms energy: -388.259876
where:
bonds (distance) C4'-P energy: -71.340
bonds (distance) P-C4' energy: -71.865
flat angles C4'-P-C4' energy: -80.909
flat angles P-C4'-P energy: -53.228
tors. eta vs tors. theta energy: -110.918
Dist. restrs. and SS energy: 1.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -1103.850246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.850246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.710443 (E_RNA)
where:
Base-Base interactions energy: -730.074
where: short stacking energy: -287.910
Base-Backbone interact. energy: -2.003
local terms energy: -379.633946
where:
bonds (distance) C4'-P energy: -76.977
bonds (distance) P-C4' energy: -78.566
flat angles C4'-P-C4' energy: -82.607
flat angles P-C4'-P energy: -46.317
tors. eta vs tors. theta energy: -95.167
Dist. restrs. and SS energy: 7.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -1077.506103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.506103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.422315 (E_RNA)
where:
Base-Base interactions energy: -726.758
where: short stacking energy: -303.781
Base-Backbone interact. energy: -1.394
local terms energy: -351.270149
where:
bonds (distance) C4'-P energy: -55.033
bonds (distance) P-C4' energy: -69.192
flat angles C4'-P-C4' energy: -78.201
flat angles P-C4'-P energy: -48.861
tors. eta vs tors. theta energy: -99.984
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -919.864076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.864076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.159448 (E_RNA)
where:
Base-Base interactions energy: -599.616
where: short stacking energy: -243.838
Base-Backbone interact. energy: -0.613
local terms energy: -326.930580
where:
bonds (distance) C4'-P energy: -62.681
bonds (distance) P-C4' energy: -74.044
flat angles C4'-P-C4' energy: -74.265
flat angles P-C4'-P energy: -42.669
tors. eta vs tors. theta energy: -73.271
Dist. restrs. and SS energy: 7.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -868.268427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.268427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.174003 (E_RNA)
where:
Base-Base interactions energy: -549.167
where: short stacking energy: -228.116
Base-Backbone interact. energy: -0.478
local terms energy: -323.529308
where:
bonds (distance) C4'-P energy: -59.656
bonds (distance) P-C4' energy: -68.660
flat angles C4'-P-C4' energy: -75.808
flat angles P-C4'-P energy: -38.486
tors. eta vs tors. theta energy: -80.919
Dist. restrs. and SS energy: 4.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -866.982990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.982990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.956968 (E_RNA)
where:
Base-Base interactions energy: -579.526
where: short stacking energy: -249.003
Base-Backbone interact. energy: -0.711
local terms energy: -291.719733
where:
bonds (distance) C4'-P energy: -64.161
bonds (distance) P-C4' energy: -49.178
flat angles C4'-P-C4' energy: -80.704
flat angles P-C4'-P energy: -29.426
tors. eta vs tors. theta energy: -68.251
Dist. restrs. and SS energy: 4.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -821.237572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.237572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.639918 (E_RNA)
where:
Base-Base interactions energy: -545.000
where: short stacking energy: -210.838
Base-Backbone interact. energy: -1.668
local terms energy: -279.971115
where:
bonds (distance) C4'-P energy: -68.985
bonds (distance) P-C4' energy: -40.095
flat angles C4'-P-C4' energy: -70.308
flat angles P-C4'-P energy: -46.445
tors. eta vs tors. theta energy: -54.137
Dist. restrs. and SS energy: 5.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1315.801311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.801311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.198290 (E_RNA)
where:
Base-Base interactions energy: -875.158
where: short stacking energy: -356.221
Base-Backbone interact. energy: -1.241
local terms energy: -442.799490
where:
bonds (distance) C4'-P energy: -87.836
bonds (distance) P-C4' energy: -69.335
flat angles C4'-P-C4' energy: -90.225
flat angles P-C4'-P energy: -63.475
tors. eta vs tors. theta energy: -131.929
Dist. restrs. and SS energy: 3.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1203.595201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.595201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.953289 (E_RNA)
where:
Base-Base interactions energy: -805.789
where: short stacking energy: -327.893
Base-Backbone interact. energy: -1.426
local terms energy: -397.738525
where:
bonds (distance) C4'-P energy: -64.540
bonds (distance) P-C4' energy: -72.861
flat angles C4'-P-C4' energy: -84.864
flat angles P-C4'-P energy: -57.084
tors. eta vs tors. theta energy: -118.389
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: 1
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1184.560236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.560236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.612991 (E_RNA)
where:
Base-Base interactions energy: -766.834
where: short stacking energy: -337.618
Base-Backbone interact. energy: 0.587
local terms energy: -419.366135
where:
bonds (distance) C4'-P energy: -70.753
bonds (distance) P-C4' energy: -85.727
flat angles C4'-P-C4' energy: -88.489
flat angles P-C4'-P energy: -57.781
tors. eta vs tors. theta energy: -116.616
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1142.481210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.481210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.354078 (E_RNA)
where:
Base-Base interactions energy: -749.725
where: short stacking energy: -319.534
Base-Backbone interact. energy: -2.480
local terms energy: -396.149146
where:
bonds (distance) C4'-P energy: -83.489
bonds (distance) P-C4' energy: -59.853
flat angles C4'-P-C4' energy: -87.394
flat angles P-C4'-P energy: -51.598
tors. eta vs tors. theta energy: -113.815
Dist. restrs. and SS energy: 5.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1048.886327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.886327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.290049 (E_RNA)
where:
Base-Base interactions energy: -702.104
where: short stacking energy: -296.128
Base-Backbone interact. energy: -0.183
local terms energy: -349.003099
where:
bonds (distance) C4'-P energy: -55.225
bonds (distance) P-C4' energy: -72.114
flat angles C4'-P-C4' energy: -74.074
flat angles P-C4'-P energy: -51.550
tors. eta vs tors. theta energy: -96.040
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -1094.554308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.554308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.774845 (E_RNA)
where:
Base-Base interactions energy: -721.928
where: short stacking energy: -286.186
Base-Backbone interact. energy: -0.154
local terms energy: -379.692791
where:
bonds (distance) C4'-P energy: -77.637
bonds (distance) P-C4' energy: -73.490
flat angles C4'-P-C4' energy: -76.207
flat angles P-C4'-P energy: -57.104
tors. eta vs tors. theta energy: -95.254
Dist. restrs. and SS energy: 7.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -950.583224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.583224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.384672 (E_RNA)
where:
Base-Base interactions energy: -617.956
where: short stacking energy: -257.966
Base-Backbone interact. energy: 0.050
local terms energy: -344.478942
where:
bonds (distance) C4'-P energy: -72.689
bonds (distance) P-C4' energy: -73.388
flat angles C4'-P-C4' energy: -76.065
flat angles P-C4'-P energy: -42.301
tors. eta vs tors. theta energy: -80.036
Dist. restrs. and SS energy: 11.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -871.328594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.328594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.777334 (E_RNA)
where:
Base-Base interactions energy: -563.089
where: short stacking energy: -231.468
Base-Backbone interact. energy: -1.327
local terms energy: -312.361238
where:
bonds (distance) C4'-P energy: -63.950
bonds (distance) P-C4' energy: -61.078
flat angles C4'-P-C4' energy: -75.164
flat angles P-C4'-P energy: -43.617
tors. eta vs tors. theta energy: -68.552
Dist. restrs. and SS energy: 5.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -870.525582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.525582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.062808 (E_RNA)
where:
Base-Base interactions energy: -556.274
where: short stacking energy: -224.205
Base-Backbone interact. energy: 0.231
local terms energy: -318.020399
where:
bonds (distance) C4'-P energy: -67.268
bonds (distance) P-C4' energy: -74.731
flat angles C4'-P-C4' energy: -63.518
flat angles P-C4'-P energy: -37.713
tors. eta vs tors. theta energy: -74.789
Dist. restrs. and SS energy: 3.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -782.130958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.130958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.542996 (E_RNA)
where:
Base-Base interactions energy: -512.370
where: short stacking energy: -183.303
Base-Backbone interact. energy: 3.638
local terms energy: -278.810884
where:
bonds (distance) C4'-P energy: -58.590
bonds (distance) P-C4' energy: -73.946
flat angles C4'-P-C4' energy: -65.259
flat angles P-C4'-P energy: -33.858
tors. eta vs tors. theta energy: -47.158
Dist. restrs. and SS energy: 5.412 (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: 61
Temperature: 0.900000
Total energy: -1323.429635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.429635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.472189 (E_RNA)
where:
Base-Base interactions energy: -887.943
where: short stacking energy: -380.117
Base-Backbone interact. energy: -1.092
local terms energy: -435.437144
where:
bonds (distance) C4'-P energy: -72.029
bonds (distance) P-C4' energy: -82.407
flat angles C4'-P-C4' energy: -85.784
flat angles P-C4'-P energy: -62.958
tors. eta vs tors. theta energy: -132.260
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: 2, replica: 5
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1196.422204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.422204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.182965 (E_RNA)
where:
Base-Base interactions energy: -783.014
where: short stacking energy: -355.816
Base-Backbone interact. energy: -1.008
local terms energy: -413.160920
where:
bonds (distance) C4'-P energy: -67.014
bonds (distance) P-C4' energy: -84.486
flat angles C4'-P-C4' energy: -83.562
flat angles P-C4'-P energy: -59.152
tors. eta vs tors. theta energy: -118.948
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: 61
Temperature: 1.000000
Total energy: -1204.941581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.941581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.773561 (E_RNA)
where:
Base-Base interactions energy: -800.157
where: short stacking energy: -349.672
Base-Backbone interact. energy: -0.206
local terms energy: -405.411008
where:
bonds (distance) C4'-P energy: -76.714
bonds (distance) P-C4' energy: -74.917
flat angles C4'-P-C4' energy: -86.227
flat angles P-C4'-P energy: -52.312
tors. eta vs tors. theta energy: -115.240
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: 7
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1143.232015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.232015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.365546 (E_RNA)
where:
Base-Base interactions energy: -752.562
where: short stacking energy: -315.833
Base-Backbone interact. energy: -1.696
local terms energy: -393.107204
where:
bonds (distance) C4'-P energy: -61.359
bonds (distance) P-C4' energy: -83.306
flat angles C4'-P-C4' energy: -80.959
flat angles P-C4'-P energy: -56.160
tors. eta vs tors. theta energy: -111.323
Dist. restrs. and SS energy: 4.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1065.447886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.447886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.036214 (E_RNA)
where:
Base-Base interactions energy: -699.528
where: short stacking energy: -297.875
Base-Backbone interact. energy: -0.186
local terms energy: -368.321795
where:
bonds (distance) C4'-P energy: -72.124
bonds (distance) P-C4' energy: -72.882
flat angles C4'-P-C4' energy: -79.458
flat angles P-C4'-P energy: -47.606
tors. eta vs tors. theta energy: -96.252
Dist. restrs. and SS energy: 2.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -1088.863339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.863339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.093009 (E_RNA)
where:
Base-Base interactions energy: -759.304
where: short stacking energy: -276.216
Base-Backbone interact. energy: -1.324
local terms energy: -339.464159
where:
bonds (distance) C4'-P energy: -57.640
bonds (distance) P-C4' energy: -66.061
flat angles C4'-P-C4' energy: -77.122
flat angles P-C4'-P energy: -48.058
tors. eta vs tors. theta energy: -90.584
Dist. restrs. and SS energy: 11.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -949.828850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.828850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.707894 (E_RNA)
where:
Base-Base interactions energy: -624.977
where: short stacking energy: -263.994
Base-Backbone interact. energy: -0.974
local terms energy: -331.756615
where:
bonds (distance) C4'-P energy: -51.341
bonds (distance) P-C4' energy: -68.737
flat angles C4'-P-C4' energy: -72.514
flat angles P-C4'-P energy: -50.919
tors. eta vs tors. theta energy: -88.246
Dist. restrs. and SS energy: 7.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -880.022430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.022430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.639607 (E_RNA)
where:
Base-Base interactions energy: -563.995
where: short stacking energy: -227.408
Base-Backbone interact. energy: -0.012
local terms energy: -324.632373
where:
bonds (distance) C4'-P energy: -58.961
bonds (distance) P-C4' energy: -75.472
flat angles C4'-P-C4' energy: -76.097
flat angles P-C4'-P energy: -47.135
tors. eta vs tors. theta energy: -66.968
Dist. restrs. and SS energy: 8.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -861.673416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.673416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.990170 (E_RNA)
where:
Base-Base interactions energy: -548.972
where: short stacking energy: -235.387
Base-Backbone interact. energy: -1.082
local terms energy: -320.936005
where:
bonds (distance) C4'-P energy: -61.265
bonds (distance) P-C4' energy: -68.985
flat angles C4'-P-C4' energy: -78.685
flat angles P-C4'-P energy: -42.232
tors. eta vs tors. theta energy: -69.769
Dist. restrs. and SS energy: 9.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -796.334633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.334633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.623045 (E_RNA)
where:
Base-Base interactions energy: -526.281
where: short stacking energy: -214.237
Base-Backbone interact. energy: -1.706
local terms energy: -276.635748
where:
bonds (distance) C4'-P energy: -49.682
bonds (distance) P-C4' energy: -72.684
flat angles C4'-P-C4' energy: -55.954
flat angles P-C4'-P energy: -40.689
tors. eta vs tors. theta energy: -57.627
Dist. restrs. and SS energy: 8.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1289.597283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.597283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.610777 (E_RNA)
where:
Base-Base interactions energy: -876.984
where: short stacking energy: -352.590
Base-Backbone interact. energy: -1.870
local terms energy: -411.756774
where:
bonds (distance) C4'-P energy: -71.508
bonds (distance) P-C4' energy: -74.867
flat angles C4'-P-C4' energy: -87.479
flat angles P-C4'-P energy: -59.214
tors. eta vs tors. theta energy: -118.688
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: 2, replica: 5
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1224.996173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.996173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.911607 (E_RNA)
where:
Base-Base interactions energy: -813.056
where: short stacking energy: -343.916
Base-Backbone interact. energy: -0.473
local terms energy: -412.382951
where:
bonds (distance) C4'-P energy: -71.518
bonds (distance) P-C4' energy: -84.825
flat angles C4'-P-C4' energy: -87.330
flat angles P-C4'-P energy: -49.668
tors. eta vs tors. theta energy: -119.042
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1225.181655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.181655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.573430 (E_RNA)
where:
Base-Base interactions energy: -821.571
where: short stacking energy: -335.176
Base-Backbone interact. energy: 1.857
local terms energy: -406.860046
where:
bonds (distance) C4'-P energy: -74.500
bonds (distance) P-C4' energy: -74.768
flat angles C4'-P-C4' energy: -88.462
flat angles P-C4'-P energy: -62.118
tors. eta vs tors. theta energy: -107.013
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: 4, replica: 7
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1120.178331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.178331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.250233 (E_RNA)
where:
Base-Base interactions energy: -751.059
where: short stacking energy: -289.715
Base-Backbone interact. energy: -2.390
local terms energy: -373.801077
where:
bonds (distance) C4'-P energy: -67.317
bonds (distance) P-C4' energy: -73.908
flat angles C4'-P-C4' energy: -82.629
flat angles P-C4'-P energy: -54.610
tors. eta vs tors. theta energy: -95.337
Dist. restrs. and SS energy: 7.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -1079.530299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.530299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.072221 (E_RNA)
where:
Base-Base interactions energy: -713.427
where: short stacking energy: -286.339
Base-Backbone interact. energy: -1.545
local terms energy: -369.100092
where:
bonds (distance) C4'-P energy: -63.887
bonds (distance) P-C4' energy: -88.654
flat angles C4'-P-C4' energy: -77.701
flat angles P-C4'-P energy: -50.145
tors. eta vs tors. theta energy: -88.714
Dist. restrs. and SS energy: 4.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -1035.598828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.598828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.167035 (E_RNA)
where:
Base-Base interactions energy: -687.837
where: short stacking energy: -295.106
Base-Backbone interact. energy: 0.252
local terms energy: -348.582700
where:
bonds (distance) C4'-P energy: -60.165
bonds (distance) P-C4' energy: -70.939
flat angles C4'-P-C4' energy: -74.672
flat angles P-C4'-P energy: -43.496
tors. eta vs tors. theta energy: -99.310
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -957.589198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.589198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.466166 (E_RNA)
where:
Base-Base interactions energy: -607.124
where: short stacking energy: -265.620
Base-Backbone interact. energy: 0.728
local terms energy: -357.070246
where:
bonds (distance) C4'-P energy: -62.849
bonds (distance) P-C4' energy: -81.366
flat angles C4'-P-C4' energy: -78.126
flat angles P-C4'-P energy: -43.710
tors. eta vs tors. theta energy: -91.018
Dist. restrs. and SS energy: 5.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -953.680837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.680837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.783140 (E_RNA)
where:
Base-Base interactions energy: -614.251
where: short stacking energy: -256.518
Base-Backbone interact. energy: -0.606
local terms energy: -345.927088
where:
bonds (distance) C4'-P energy: -50.948
bonds (distance) P-C4' energy: -69.241
flat angles C4'-P-C4' energy: -78.897
flat angles P-C4'-P energy: -55.678
tors. eta vs tors. theta energy: -91.163
Dist. restrs. and SS energy: 7.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -824.488938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.488938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.060992 (E_RNA)
where:
Base-Base interactions energy: -534.453
where: short stacking energy: -226.392
Base-Backbone interact. energy: -0.372
local terms energy: -294.236191
where:
bonds (distance) C4'-P energy: -69.924
bonds (distance) P-C4' energy: -42.202
flat angles C4'-P-C4' energy: -72.745
flat angles P-C4'-P energy: -49.130
tors. eta vs tors. theta energy: -60.234
Dist. restrs. and SS energy: 4.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -816.994257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.994257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.066654 (E_RNA)
where:
Base-Base interactions energy: -537.882
where: short stacking energy: -218.959
Base-Backbone interact. energy: -0.243
local terms energy: -280.941587
where:
bonds (distance) C4'-P energy: -63.045
bonds (distance) P-C4' energy: -67.024
flat angles C4'-P-C4' energy: -62.481
flat angles P-C4'-P energy: -33.488
tors. eta vs tors. theta energy: -54.904
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: 1, replica: 9
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1310.337146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.337146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.804616 (E_RNA)
where:
Base-Base interactions energy: -889.553
where: short stacking energy: -376.107
Base-Backbone interact. energy: -0.163
local terms energy: -422.089034
where:
bonds (distance) C4'-P energy: -68.480
bonds (distance) P-C4' energy: -76.725
flat angles C4'-P-C4' energy: -88.852
flat angles P-C4'-P energy: -60.949
tors. eta vs tors. theta energy: -127.082
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: 2, replica: 5
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1207.325690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.325690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.452915 (E_RNA)
where:
Base-Base interactions energy: -794.477
where: short stacking energy: -364.224
Base-Backbone interact. energy: 0.744
local terms energy: -416.720162
where:
bonds (distance) C4'-P energy: -78.246
bonds (distance) P-C4' energy: -75.824
flat angles C4'-P-C4' energy: -83.056
flat angles P-C4'-P energy: -54.057
tors. eta vs tors. theta energy: -125.538
Dist. restrs. and SS energy: 3.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1201.624612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.624612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.161307 (E_RNA)
where:
Base-Base interactions energy: -803.249
where: short stacking energy: -332.815
Base-Backbone interact. energy: 1.883
local terms energy: -401.795384
where:
bonds (distance) C4'-P energy: -68.963
bonds (distance) P-C4' energy: -76.424
flat angles C4'-P-C4' energy: -85.961
flat angles P-C4'-P energy: -60.108
tors. eta vs tors. theta energy: -110.339
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -1126.600838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.600838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.666656 (E_RNA)
where:
Base-Base interactions energy: -750.750
where: short stacking energy: -314.734
Base-Backbone interact. energy: -1.337
local terms energy: -380.579412
where:
bonds (distance) C4'-P energy: -72.577
bonds (distance) P-C4' energy: -80.184
flat angles C4'-P-C4' energy: -71.059
flat angles P-C4'-P energy: -46.752
tors. eta vs tors. theta energy: -110.007
Dist. restrs. and SS energy: 6.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -1093.020781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.020781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.475563 (E_RNA)
where:
Base-Base interactions energy: -753.603
where: short stacking energy: -282.248
Base-Backbone interact. energy: 0.699
local terms energy: -347.571572
where:
bonds (distance) C4'-P energy: -79.689
bonds (distance) P-C4' energy: -65.872
flat angles C4'-P-C4' energy: -73.549
flat angles P-C4'-P energy: -40.746
tors. eta vs tors. theta energy: -87.716
Dist. restrs. and SS energy: 7.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -1076.136757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.136757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.839056 (E_RNA)
where:
Base-Base interactions energy: -690.253
where: short stacking energy: -281.066
Base-Backbone interact. energy: -0.365
local terms energy: -386.221294
where:
bonds (distance) C4'-P energy: -75.330
bonds (distance) P-C4' energy: -73.601
flat angles C4'-P-C4' energy: -85.665
flat angles P-C4'-P energy: -59.702
tors. eta vs tors. theta energy: -91.923
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: 7, replica: 10
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -955.844879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.844879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.660171 (E_RNA)
where:
Base-Base interactions energy: -623.617
where: short stacking energy: -263.243
Base-Backbone interact. energy: 1.955
local terms energy: -340.998573
where:
bonds (distance) C4'-P energy: -52.660
bonds (distance) P-C4' energy: -78.930
flat angles C4'-P-C4' energy: -68.127
flat angles P-C4'-P energy: -52.587
tors. eta vs tors. theta energy: -88.695
Dist. restrs. and SS energy: 6.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -897.530037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.530037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.494973 (E_RNA)
where:
Base-Base interactions energy: -586.445
where: short stacking energy: -253.075
Base-Backbone interact. energy: -1.574
local terms energy: -316.475779
where:
bonds (distance) C4'-P energy: -72.439
bonds (distance) P-C4' energy: -72.294
flat angles C4'-P-C4' energy: -55.936
flat angles P-C4'-P energy: -43.032
tors. eta vs tors. theta energy: -72.775
Dist. restrs. and SS energy: 6.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -844.781097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.781097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.288624 (E_RNA)
where:
Base-Base interactions energy: -543.920
where: short stacking energy: -226.354
Base-Backbone interact. energy: 0.852
local terms energy: -307.220508
where:
bonds (distance) C4'-P energy: -59.716
bonds (distance) P-C4' energy: -66.347
flat angles C4'-P-C4' energy: -59.412
flat angles P-C4'-P energy: -49.520
tors. eta vs tors. theta energy: -72.225
Dist. restrs. and SS energy: 5.508 (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: 4
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -800.863336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.863336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.815738 (E_RNA)
where:
Base-Base interactions energy: -533.759
where: short stacking energy: -207.816
Base-Backbone interact. energy: -0.614
local terms energy: -274.443093
where:
bonds (distance) C4'-P energy: -68.065
bonds (distance) P-C4' energy: -61.064
flat angles C4'-P-C4' energy: -57.220
flat angles P-C4'-P energy: -25.281
tors. eta vs tors. theta energy: -62.814
Dist. restrs. and SS energy: 7.952 (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: 64
Temperature: 0.900000
Total energy: -1296.711675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.711675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.786059 (E_RNA)
where:
Base-Base interactions energy: -857.189
where: short stacking energy: -365.557
Base-Backbone interact. energy: -1.366
local terms energy: -440.230759
where:
bonds (distance) C4'-P energy: -71.069
bonds (distance) P-C4' energy: -84.667
flat angles C4'-P-C4' energy: -87.722
flat angles P-C4'-P energy: -69.096
tors. eta vs tors. theta energy: -127.676
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1176.694483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.694483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.981745 (E_RNA)
where:
Base-Base interactions energy: -767.054
where: short stacking energy: -330.236
Base-Backbone interact. energy: -0.888
local terms energy: -413.040037
where:
bonds (distance) C4'-P energy: -71.625
bonds (distance) P-C4' energy: -83.000
flat angles C4'-P-C4' energy: -88.988
flat angles P-C4'-P energy: -64.158
tors. eta vs tors. theta energy: -105.270
Dist. restrs. and SS energy: 4.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1184.859103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.859103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.739602 (E_RNA)
where:
Base-Base interactions energy: -778.607
where: short stacking energy: -321.796
Base-Backbone interact. energy: -1.548
local terms energy: -405.585466
where:
bonds (distance) C4'-P energy: -73.468
bonds (distance) P-C4' energy: -67.833
flat angles C4'-P-C4' energy: -88.397
flat angles P-C4'-P energy: -65.438
tors. eta vs tors. theta energy: -110.450
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -1125.793362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.793362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.015629 (E_RNA)
where:
Base-Base interactions energy: -755.921
where: short stacking energy: -327.534
Base-Backbone interact. energy: -0.560
local terms energy: -375.534507
where:
bonds (distance) C4'-P energy: -67.925
bonds (distance) P-C4' energy: -70.621
flat angles C4'-P-C4' energy: -81.716
flat angles P-C4'-P energy: -48.350
tors. eta vs tors. theta energy: -106.923
Dist. restrs. and SS energy: 6.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -1108.330756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.330756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.498441 (E_RNA)
where:
Base-Base interactions energy: -740.859
where: short stacking energy: -296.749
Base-Backbone interact. energy: -1.620
local terms energy: -367.019754
where:
bonds (distance) C4'-P energy: -68.503
bonds (distance) P-C4' energy: -78.525
flat angles C4'-P-C4' energy: -77.610
flat angles P-C4'-P energy: -48.616
tors. eta vs tors. theta energy: -93.765
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: 6, replica: 3
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -1056.618089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.618089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.804765 (E_RNA)
where:
Base-Base interactions energy: -713.350
where: short stacking energy: -286.279
Base-Backbone interact. energy: -2.826
local terms energy: -350.628618
where:
bonds (distance) C4'-P energy: -59.627
bonds (distance) P-C4' energy: -67.211
flat angles C4'-P-C4' energy: -86.154
flat angles P-C4'-P energy: -51.112
tors. eta vs tors. theta energy: -86.524
Dist. restrs. and SS energy: 10.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -971.410343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.410343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.728967 (E_RNA)
where:
Base-Base interactions energy: -624.391
where: short stacking energy: -232.464
Base-Backbone interact. energy: -0.672
local terms energy: -348.665163
where:
bonds (distance) C4'-P energy: -69.031
bonds (distance) P-C4' energy: -80.134
flat angles C4'-P-C4' energy: -81.399
flat angles P-C4'-P energy: -44.782
tors. eta vs tors. theta energy: -73.320
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -905.877951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.877951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.624624 (E_RNA)
where:
Base-Base interactions energy: -584.887
where: short stacking energy: -253.970
Base-Backbone interact. energy: -0.118
local terms energy: -328.618991
where:
bonds (distance) C4'-P energy: -57.108
bonds (distance) P-C4' energy: -73.817
flat angles C4'-P-C4' energy: -73.000
flat angles P-C4'-P energy: -53.369
tors. eta vs tors. theta energy: -71.325
Dist. restrs. and SS energy: 7.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -861.566393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.566393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.079868 (E_RNA)
where:
Base-Base interactions energy: -559.507
where: short stacking energy: -229.914
Base-Backbone interact. energy: -1.877
local terms energy: -309.695479
where:
bonds (distance) C4'-P energy: -60.916
bonds (distance) P-C4' energy: -74.958
flat angles C4'-P-C4' energy: -66.708
flat angles P-C4'-P energy: -44.099
tors. eta vs tors. theta energy: -63.015
Dist. restrs. and SS energy: 9.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -800.083719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.083719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.554342 (E_RNA)
where:
Base-Base interactions energy: -523.158
where: short stacking energy: -198.663
Base-Backbone interact. energy: -0.802
local terms energy: -279.594319
where:
bonds (distance) C4'-P energy: -54.747
bonds (distance) P-C4' energy: -59.793
flat angles C4'-P-C4' energy: -56.054
flat angles P-C4'-P energy: -34.640
tors. eta vs tors. theta energy: -74.360
Dist. restrs. and SS energy: 3.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1261.045105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.045105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.067077 (E_RNA)
where:
Base-Base interactions energy: -832.314
where: short stacking energy: -362.048
Base-Backbone interact. energy: 0.394
local terms energy: -430.147377
where:
bonds (distance) C4'-P energy: -79.120
bonds (distance) P-C4' energy: -80.744
flat angles C4'-P-C4' energy: -89.985
flat angles P-C4'-P energy: -58.288
tors. eta vs tors. theta energy: -122.010
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1223.691100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.691100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.246766 (E_RNA)
where:
Base-Base interactions energy: -809.039
where: short stacking energy: -345.321
Base-Backbone interact. energy: -0.466
local terms energy: -414.741537
where:
bonds (distance) C4'-P energy: -84.197
bonds (distance) P-C4' energy: -72.850
flat angles C4'-P-C4' energy: -90.965
flat angles P-C4'-P energy: -54.717
tors. eta vs tors. theta energy: -112.012
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: 5
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1160.182523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.182523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.880021 (E_RNA)
where:
Base-Base interactions energy: -749.031
where: short stacking energy: -302.765
Base-Backbone interact. energy: -0.745
local terms energy: -412.104324
where:
bonds (distance) C4'-P energy: -83.267
bonds (distance) P-C4' energy: -83.073
flat angles C4'-P-C4' energy: -86.755
flat angles P-C4'-P energy: -53.866
tors. eta vs tors. theta energy: -105.144
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1133.938750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.938750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.124530 (E_RNA)
where:
Base-Base interactions energy: -749.101
where: short stacking energy: -307.771
Base-Backbone interact. energy: -1.657
local terms energy: -389.366865
where:
bonds (distance) C4'-P energy: -68.141
bonds (distance) P-C4' energy: -76.513
flat angles C4'-P-C4' energy: -80.720
flat angles P-C4'-P energy: -50.581
tors. eta vs tors. theta energy: -113.411
Dist. restrs. and SS energy: 6.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1063.074589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.074589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.423118 (E_RNA)
where:
Base-Base interactions energy: -702.859
where: short stacking energy: -289.194
Base-Backbone interact. energy: -1.721
local terms energy: -360.842351
where:
bonds (distance) C4'-P energy: -64.928
bonds (distance) P-C4' energy: -72.379
flat angles C4'-P-C4' energy: -74.353
flat angles P-C4'-P energy: -49.092
tors. eta vs tors. theta energy: -100.090
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: 6, replica: 3
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -1017.493159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.493159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.990036 (E_RNA)
where:
Base-Base interactions energy: -668.961
where: short stacking energy: -256.739
Base-Backbone interact. energy: 3.516
local terms energy: -359.545181
where:
bonds (distance) C4'-P energy: -68.157
bonds (distance) P-C4' energy: -84.400
flat angles C4'-P-C4' energy: -75.308
flat angles P-C4'-P energy: -52.785
tors. eta vs tors. theta energy: -78.895
Dist. restrs. and SS energy: 7.497 (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: 10
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -947.553430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.553430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.218503 (E_RNA)
where:
Base-Base interactions energy: -628.579
where: short stacking energy: -260.310
Base-Backbone interact. energy: -0.082
local terms energy: -321.557429
where:
bonds (distance) C4'-P energy: -58.572
bonds (distance) P-C4' energy: -65.237
flat angles C4'-P-C4' energy: -75.322
flat angles P-C4'-P energy: -34.659
tors. eta vs tors. theta energy: -87.767
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -901.594498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.594498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.506779 (E_RNA)
where:
Base-Base interactions energy: -577.884
where: short stacking energy: -230.526
Base-Backbone interact. energy: -1.686
local terms energy: -324.936029
where:
bonds (distance) C4'-P energy: -75.367
bonds (distance) P-C4' energy: -69.383
flat angles C4'-P-C4' energy: -72.071
flat angles P-C4'-P energy: -36.182
tors. eta vs tors. theta energy: -71.933
Dist. restrs. and SS energy: 2.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -838.425920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.425920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.832769 (E_RNA)
where:
Base-Base interactions energy: -555.065
where: short stacking energy: -228.477
Base-Backbone interact. energy: -0.966
local terms energy: -292.801564
where:
bonds (distance) C4'-P energy: -65.108
bonds (distance) P-C4' energy: -54.578
flat angles C4'-P-C4' energy: -73.309
flat angles P-C4'-P energy: -38.329
tors. eta vs tors. theta energy: -61.478
Dist. restrs. and SS energy: 10.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -826.009793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.009793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.464594 (E_RNA)
where:
Base-Base interactions energy: -533.067
where: short stacking energy: -212.272
Base-Backbone interact. energy: -0.635
local terms energy: -299.763123
where:
bonds (distance) C4'-P energy: -65.239
bonds (distance) P-C4' energy: -69.602
flat angles C4'-P-C4' energy: -58.578
flat angles P-C4'-P energy: -39.395
tors. eta vs tors. theta energy: -66.950
Dist. restrs. and SS energy: 7.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1272.635860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.635860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.675293 (E_RNA)
where:
Base-Base interactions energy: -851.519
where: short stacking energy: -352.658
Base-Backbone interact. energy: 0.695
local terms energy: -422.850669
where:
bonds (distance) C4'-P energy: -86.658
bonds (distance) P-C4' energy: -77.840
flat angles C4'-P-C4' energy: -79.056
flat angles P-C4'-P energy: -59.519
tors. eta vs tors. theta energy: -119.778
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: 2, replica: 1
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1226.209564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.209564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.918752 (E_RNA)
where:
Base-Base interactions energy: -804.733
where: short stacking energy: -321.789
Base-Backbone interact. energy: 1.156
local terms energy: -425.342385
where:
bonds (distance) C4'-P energy: -76.157
bonds (distance) P-C4' energy: -79.910
flat angles C4'-P-C4' energy: -93.540
flat angles P-C4'-P energy: -62.115
tors. eta vs tors. theta energy: -113.621
Dist. restrs. and SS energy: 2.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1187.760625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.760625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.958809 (E_RNA)
where:
Base-Base interactions energy: -791.924
where: short stacking energy: -340.224
Base-Backbone interact. energy: 1.658
local terms energy: -402.693032
where:
bonds (distance) C4'-P energy: -70.401
bonds (distance) P-C4' energy: -79.543
flat angles C4'-P-C4' energy: -87.031
flat angles P-C4'-P energy: -59.241
tors. eta vs tors. theta energy: -106.477
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: 4, replica: 5
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -1126.898048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.898048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.474702 (E_RNA)
where:
Base-Base interactions energy: -750.243
where: short stacking energy: -311.802
Base-Backbone interact. energy: -1.564
local terms energy: -376.668406
where:
bonds (distance) C4'-P energy: -68.929
bonds (distance) P-C4' energy: -75.040
flat angles C4'-P-C4' energy: -83.978
flat angles P-C4'-P energy: -49.172
tors. eta vs tors. theta energy: -99.550
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1111.602273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.602273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.196970 (E_RNA)
where:
Base-Base interactions energy: -735.577
where: short stacking energy: -320.803
Base-Backbone interact. energy: -0.591
local terms energy: -378.028958
where:
bonds (distance) C4'-P energy: -62.506
bonds (distance) P-C4' energy: -75.599
flat angles C4'-P-C4' energy: -74.901
flat angles P-C4'-P energy: -56.156
tors. eta vs tors. theta energy: -108.866
Dist. restrs. and SS energy: 2.595 (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: 3
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -1029.762468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.762468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.608038 (E_RNA)
where:
Base-Base interactions energy: -673.383
where: short stacking energy: -279.560
Base-Backbone interact. energy: -1.068
local terms energy: -365.156762
where:
bonds (distance) C4'-P energy: -69.716
bonds (distance) P-C4' energy: -73.558
flat angles C4'-P-C4' energy: -77.193
flat angles P-C4'-P energy: -55.371
tors. eta vs tors. theta energy: -89.320
Dist. restrs. and SS energy: 9.846 (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: 10
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -959.326795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.326795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.653492 (E_RNA)
where:
Base-Base interactions energy: -642.612
where: short stacking energy: -260.206
Base-Backbone interact. energy: 0.466
local terms energy: -322.507564
where:
bonds (distance) C4'-P energy: -59.521
bonds (distance) P-C4' energy: -55.261
flat angles C4'-P-C4' energy: -83.686
flat angles P-C4'-P energy: -41.795
tors. eta vs tors. theta energy: -82.245
Dist. restrs. and SS energy: 5.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -857.212176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.212176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.356123 (E_RNA)
where:
Base-Base interactions energy: -542.024
where: short stacking energy: -220.820
Base-Backbone interact. energy: -0.100
local terms energy: -323.232331
where:
bonds (distance) C4'-P energy: -49.869
bonds (distance) P-C4' energy: -71.632
flat angles C4'-P-C4' energy: -80.067
flat angles P-C4'-P energy: -49.196
tors. eta vs tors. theta energy: -72.467
Dist. restrs. and SS energy: 8.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -848.928411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.928411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.988018 (E_RNA)
where:
Base-Base interactions energy: -561.932
where: short stacking energy: -229.491
Base-Backbone interact. energy: -0.951
local terms energy: -296.104740
where:
bonds (distance) C4'-P energy: -59.250
bonds (distance) P-C4' energy: -75.050
flat angles C4'-P-C4' energy: -50.221
flat angles P-C4'-P energy: -43.696
tors. eta vs tors. theta energy: -67.887
Dist. restrs. and SS energy: 10.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -824.361866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.361866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.992182 (E_RNA)
where:
Base-Base interactions energy: -526.796
where: short stacking energy: -212.960
Base-Backbone interact. energy: -1.517
local terms energy: -301.679369
where:
bonds (distance) C4'-P energy: -61.576
bonds (distance) P-C4' energy: -76.652
flat angles C4'-P-C4' energy: -52.728
flat angles P-C4'-P energy: -42.541
tors. eta vs tors. theta energy: -68.181
Dist. restrs. and SS energy: 5.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1309.602640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.602640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.540627 (E_RNA)
where:
Base-Base interactions energy: -868.810
where: short stacking energy: -356.462
Base-Backbone interact. energy: 1.390
local terms energy: -443.120423
where:
bonds (distance) C4'-P energy: -80.924
bonds (distance) P-C4' energy: -75.445
flat angles C4'-P-C4' energy: -90.976
flat angles P-C4'-P energy: -71.504
tors. eta vs tors. theta energy: -124.272
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: 2, replica: 1
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1268.440815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.440815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.876793 (E_RNA)
where:
Base-Base interactions energy: -825.779
where: short stacking energy: -354.573
Base-Backbone interact. energy: 0.693
local terms energy: -444.791095
where:
bonds (distance) C4'-P energy: -77.702
bonds (distance) P-C4' energy: -78.763
flat angles C4'-P-C4' energy: -98.104
flat angles P-C4'-P energy: -65.712
tors. eta vs tors. theta energy: -124.511
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1168.005494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.005494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.529051 (E_RNA)
where:
Base-Base interactions energy: -761.845
where: short stacking energy: -337.196
Base-Backbone interact. energy: 0.810
local terms energy: -415.494274
where:
bonds (distance) C4'-P energy: -76.913
bonds (distance) P-C4' energy: -82.453
flat angles C4'-P-C4' energy: -80.451
flat angles P-C4'-P energy: -58.084
tors. eta vs tors. theta energy: -117.593
Dist. restrs. and SS energy: 8.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1149.472544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.472544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.787547 (E_RNA)
where:
Base-Base interactions energy: -752.420
where: short stacking energy: -309.426
Base-Backbone interact. energy: -0.295
local terms energy: -398.072918
where:
bonds (distance) C4'-P energy: -70.206
bonds (distance) P-C4' energy: -84.893
flat angles C4'-P-C4' energy: -75.007
flat angles P-C4'-P energy: -58.330
tors. eta vs tors. theta energy: -109.637
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: 5, replica: 2
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -1074.433867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.433867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.781963 (E_RNA)
where:
Base-Base interactions energy: -713.816
where: short stacking energy: -287.844
Base-Backbone interact. energy: -1.223
local terms energy: -361.743166
where:
bonds (distance) C4'-P energy: -66.483
bonds (distance) P-C4' energy: -71.123
flat angles C4'-P-C4' energy: -77.918
flat angles P-C4'-P energy: -53.321
tors. eta vs tors. theta energy: -92.898
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -1044.769805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.769805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.700610 (E_RNA)
where:
Base-Base interactions energy: -699.791
where: short stacking energy: -275.440
Base-Backbone interact. energy: 5.932
local terms energy: -359.841208
where:
bonds (distance) C4'-P energy: -73.367
bonds (distance) P-C4' energy: -63.826
flat angles C4'-P-C4' energy: -80.846
flat angles P-C4'-P energy: -54.711
tors. eta vs tors. theta energy: -87.092
Dist. restrs. and SS energy: 8.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -920.347609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.347609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.312443 (E_RNA)
where:
Base-Base interactions energy: -623.694
where: short stacking energy: -258.291
Base-Backbone interact. energy: -0.537
local terms energy: -300.081785
where:
bonds (distance) C4'-P energy: -62.558
bonds (distance) P-C4' energy: -62.855
flat angles C4'-P-C4' energy: -58.091
flat angles P-C4'-P energy: -42.435
tors. eta vs tors. theta energy: -74.142
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -905.405845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.405845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.611740 (E_RNA)
where:
Base-Base interactions energy: -603.557
where: short stacking energy: -253.765
Base-Backbone interact. energy: -0.373
local terms energy: -306.682634
where:
bonds (distance) C4'-P energy: -71.622
bonds (distance) P-C4' energy: -66.007
flat angles C4'-P-C4' energy: -62.968
flat angles P-C4'-P energy: -35.985
tors. eta vs tors. theta energy: -70.101
Dist. restrs. and SS energy: 5.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -891.068747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.068747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.340872 (E_RNA)
where:
Base-Base interactions energy: -574.031
where: short stacking energy: -230.293
Base-Backbone interact. energy: -0.680
local terms energy: -325.630634
where:
bonds (distance) C4'-P energy: -73.739
bonds (distance) P-C4' energy: -67.679
flat angles C4'-P-C4' energy: -63.029
flat angles P-C4'-P energy: -49.755
tors. eta vs tors. theta energy: -71.430
Dist. restrs. and SS energy: 9.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -832.086191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.086191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.864963 (E_RNA)
where:
Base-Base interactions energy: -557.570
where: short stacking energy: -222.934
Base-Backbone interact. energy: 3.505
local terms energy: -282.799938
where:
bonds (distance) C4'-P energy: -64.375
bonds (distance) P-C4' energy: -56.732
flat angles C4'-P-C4' energy: -59.206
flat angles P-C4'-P energy: -39.595
tors. eta vs tors. theta energy: -62.891
Dist. restrs. and SS energy: 4.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1332.321319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.321319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.300224 (E_RNA)
where:
Base-Base interactions energy: -894.078
where: short stacking energy: -389.580
Base-Backbone interact. energy: -1.033
local terms energy: -438.188943
where:
bonds (distance) C4'-P energy: -81.891
bonds (distance) P-C4' energy: -77.216
flat angles C4'-P-C4' energy: -84.519
flat angles P-C4'-P energy: -62.079
tors. eta vs tors. theta energy: -132.484
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: 2, replica: 1
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1243.708314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.708314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.270702 (E_RNA)
where:
Base-Base interactions energy: -816.154
where: short stacking energy: -336.766
Base-Backbone interact. energy: 0.457
local terms energy: -428.573901
where:
bonds (distance) C4'-P energy: -82.050
bonds (distance) P-C4' energy: -83.329
flat angles C4'-P-C4' energy: -85.880
flat angles P-C4'-P energy: -65.683
tors. eta vs tors. theta energy: -111.632
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: 5
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1171.808538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.808538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.065822 (E_RNA)
where:
Base-Base interactions energy: -780.318
where: short stacking energy: -328.578
Base-Backbone interact. energy: -0.602
local terms energy: -392.146135
where:
bonds (distance) C4'-P energy: -64.635
bonds (distance) P-C4' energy: -77.350
flat angles C4'-P-C4' energy: -84.246
flat angles P-C4'-P energy: -53.269
tors. eta vs tors. theta energy: -112.646
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1119.696859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.696859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.198467 (E_RNA)
where:
Base-Base interactions energy: -743.148
where: short stacking energy: -302.348
Base-Backbone interact. energy: -2.574
local terms energy: -382.475936
where:
bonds (distance) C4'-P energy: -66.810
bonds (distance) P-C4' energy: -67.459
flat angles C4'-P-C4' energy: -84.243
flat angles P-C4'-P energy: -55.334
tors. eta vs tors. theta energy: -108.630
Dist. restrs. and SS energy: 8.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1108.005705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.005705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.186784 (E_RNA)
where:
Base-Base interactions energy: -745.518
where: short stacking energy: -334.011
Base-Backbone interact. energy: -0.219
local terms energy: -363.450164
where:
bonds (distance) C4'-P energy: -58.441
bonds (distance) P-C4' energy: -57.113
flat angles C4'-P-C4' energy: -81.321
flat angles P-C4'-P energy: -52.342
tors. eta vs tors. theta energy: -114.234
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: 6, replica: 3
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -1072.844589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.844589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.367496 (E_RNA)
where:
Base-Base interactions energy: -724.666
where: short stacking energy: -281.570
Base-Backbone interact. energy: -1.028
local terms energy: -354.673909
where:
bonds (distance) C4'-P energy: -74.033
bonds (distance) P-C4' energy: -64.509
flat angles C4'-P-C4' energy: -76.827
flat angles P-C4'-P energy: -48.592
tors. eta vs tors. theta energy: -90.713
Dist. restrs. and SS energy: 7.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -961.614956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.614956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.842703 (E_RNA)
where:
Base-Base interactions energy: -625.146
where: short stacking energy: -255.199
Base-Backbone interact. energy: -1.082
local terms energy: -338.614118
where:
bonds (distance) C4'-P energy: -66.119
bonds (distance) P-C4' energy: -73.046
flat angles C4'-P-C4' energy: -72.654
flat angles P-C4'-P energy: -50.974
tors. eta vs tors. theta energy: -75.821
Dist. restrs. and SS energy: 3.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -903.671460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.671460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.811435 (E_RNA)
where:
Base-Base interactions energy: -574.435
where: short stacking energy: -230.996
Base-Backbone interact. energy: 2.793
local terms energy: -337.168966
where:
bonds (distance) C4'-P energy: -75.521
bonds (distance) P-C4' energy: -77.359
flat angles C4'-P-C4' energy: -63.591
flat angles P-C4'-P energy: -51.642
tors. eta vs tors. theta energy: -69.057
Dist. restrs. and SS energy: 5.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -845.961684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.961684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.971621 (E_RNA)
where:
Base-Base interactions energy: -573.847
where: short stacking energy: -225.762
Base-Backbone interact. energy: -1.294
local terms energy: -281.830810
where:
bonds (distance) C4'-P energy: -54.868
bonds (distance) P-C4' energy: -59.407
flat angles C4'-P-C4' energy: -66.454
flat angles P-C4'-P energy: -34.457
tors. eta vs tors. theta energy: -66.645
Dist. restrs. and SS energy: 11.010 (S_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: 68
Temperature: 1.350000
Total energy: -827.113373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.113373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.843845 (E_RNA)
where:
Base-Base interactions energy: -535.729
where: short stacking energy: -208.305
Base-Backbone interact. energy: 1.199
local terms energy: -299.314309
where:
bonds (distance) C4'-P energy: -67.254
bonds (distance) P-C4' energy: -66.444
flat angles C4'-P-C4' energy: -70.492
flat angles P-C4'-P energy: -36.142
tors. eta vs tors. theta energy: -58.981
Dist. restrs. and SS energy: 6.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1327.691273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.691273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.063702 (E_RNA)
where:
Base-Base interactions energy: -891.617
where: short stacking energy: -391.435
Base-Backbone interact. energy: -0.428
local terms energy: -437.018222
where:
bonds (distance) C4'-P energy: -72.734
bonds (distance) P-C4' energy: -78.892
flat angles C4'-P-C4' energy: -82.795
flat angles P-C4'-P energy: -68.216
tors. eta vs tors. theta energy: -134.381
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: 2, replica: 1
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -1236.306410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.306410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.256416 (E_RNA)
where:
Base-Base interactions energy: -804.971
where: short stacking energy: -338.142
Base-Backbone interact. energy: -0.892
local terms energy: -431.393661
where:
bonds (distance) C4'-P energy: -75.530
bonds (distance) P-C4' energy: -81.173
flat angles C4'-P-C4' energy: -86.091
flat angles P-C4'-P energy: -67.343
tors. eta vs tors. theta energy: -121.257
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: 3, replica: 5
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1191.310854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.310854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.535359 (E_RNA)
where:
Base-Base interactions energy: -793.978
where: short stacking energy: -340.937
Base-Backbone interact. energy: 0.137
local terms energy: -398.694458
where:
bonds (distance) C4'-P energy: -65.286
bonds (distance) P-C4' energy: -69.872
flat angles C4'-P-C4' energy: -82.856
flat angles P-C4'-P energy: -64.112
tors. eta vs tors. theta energy: -116.569
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1112.273955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.273955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.031049 (E_RNA)
where:
Base-Base interactions energy: -746.541
where: short stacking energy: -328.692
Base-Backbone interact. energy: -0.307
local terms energy: -371.183017
where:
bonds (distance) C4'-P energy: -77.820
bonds (distance) P-C4' energy: -72.199
flat angles C4'-P-C4' energy: -70.008
flat angles P-C4'-P energy: -48.127
tors. eta vs tors. theta energy: -103.030
Dist. restrs. and SS energy: 5.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -1106.006045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.006045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.848890 (E_RNA)
where:
Base-Base interactions energy: -733.310
where: short stacking energy: -320.930
Base-Backbone interact. energy: 0.848
local terms energy: -374.386677
where:
bonds (distance) C4'-P energy: -72.647
bonds (distance) P-C4' energy: -72.090
flat angles C4'-P-C4' energy: -75.496
flat angles P-C4'-P energy: -51.164
tors. eta vs tors. theta energy: -102.989
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: 3
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -1048.850407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.850407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.812432 (E_RNA)
where:
Base-Base interactions energy: -683.203
where: short stacking energy: -259.051
Base-Backbone interact. energy: -1.284
local terms energy: -370.325480
where:
bonds (distance) C4'-P energy: -62.492
bonds (distance) P-C4' energy: -70.921
flat angles C4'-P-C4' energy: -87.363
flat angles P-C4'-P energy: -60.681
tors. eta vs tors. theta energy: -88.868
Dist. restrs. and SS energy: 5.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -964.823149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.823149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.396365 (E_RNA)
where:
Base-Base interactions energy: -644.420
where: short stacking energy: -250.659
Base-Backbone interact. energy: 0.916
local terms energy: -323.891977
where:
bonds (distance) C4'-P energy: -63.146
bonds (distance) P-C4' energy: -62.187
flat angles C4'-P-C4' energy: -69.968
flat angles P-C4'-P energy: -45.131
tors. eta vs tors. theta energy: -83.460
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -875.419864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.419864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.122102 (E_RNA)
where:
Base-Base interactions energy: -570.722
where: short stacking energy: -243.250
Base-Backbone interact. energy: -0.710
local terms energy: -309.689701
where:
bonds (distance) C4'-P energy: -68.629
bonds (distance) P-C4' energy: -63.064
flat angles C4'-P-C4' energy: -65.088
flat angles P-C4'-P energy: -45.388
tors. eta vs tors. theta energy: -67.521
Dist. restrs. and SS energy: 5.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -839.973402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.973402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.875739 (E_RNA)
where:
Base-Base interactions energy: -539.038
where: short stacking energy: -234.282
Base-Backbone interact. energy: 2.465
local terms energy: -306.302694
where:
bonds (distance) C4'-P energy: -64.923
bonds (distance) P-C4' energy: -65.684
flat angles C4'-P-C4' energy: -66.395
flat angles P-C4'-P energy: -43.969
tors. eta vs tors. theta energy: -65.332
Dist. restrs. and SS energy: 2.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -817.329003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.329003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.362572 (E_RNA)
where:
Base-Base interactions energy: -544.039
where: short stacking energy: -220.798
Base-Backbone interact. energy: 1.809
local terms energy: -284.132935
where:
bonds (distance) C4'-P energy: -57.987
bonds (distance) P-C4' energy: -68.871
flat angles C4'-P-C4' energy: -51.438
flat angles P-C4'-P energy: -47.503
tors. eta vs tors. theta energy: -58.334
Dist. restrs. and SS energy: 9.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1334.960754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.960754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.402441 (E_RNA)
where:
Base-Base interactions energy: -909.605
where: short stacking energy: -384.824
Base-Backbone interact. energy: -1.318
local terms energy: -426.479300
where:
bonds (distance) C4'-P energy: -73.826
bonds (distance) P-C4' energy: -86.911
flat angles C4'-P-C4' energy: -83.008
flat angles P-C4'-P energy: -48.969
tors. eta vs tors. theta energy: -133.765
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -1269.381462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.381462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.061522 (E_RNA)
where:
Base-Base interactions energy: -831.776
where: short stacking energy: -356.516
Base-Backbone interact. energy: -0.817
local terms energy: -439.468393
where:
bonds (distance) C4'-P energy: -73.632
bonds (distance) P-C4' energy: -81.884
flat angles C4'-P-C4' energy: -95.533
flat angles P-C4'-P energy: -59.565
tors. eta vs tors. theta energy: -128.854
Dist. restrs. and SS energy: 2.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1170.113970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.113970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.788004 (E_RNA)
where:
Base-Base interactions energy: -761.454
where: short stacking energy: -320.278
Base-Backbone interact. energy: -0.969
local terms energy: -410.365333
where:
bonds (distance) C4'-P energy: -83.976
bonds (distance) P-C4' energy: -78.784
flat angles C4'-P-C4' energy: -92.785
flat angles P-C4'-P energy: -42.966
tors. eta vs tors. theta energy: -111.854
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1133.063853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.063853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.248884 (E_RNA)
where:
Base-Base interactions energy: -755.079
where: short stacking energy: -311.089
Base-Backbone interact. energy: 2.420
local terms energy: -386.589644
where:
bonds (distance) C4'-P energy: -73.243
bonds (distance) P-C4' energy: -71.900
flat angles C4'-P-C4' energy: -78.722
flat angles P-C4'-P energy: -56.019
tors. eta vs tors. theta energy: -106.704
Dist. restrs. and SS energy: 6.185 (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: 2
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -1093.105669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.105669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.214899 (E_RNA)
where:
Base-Base interactions energy: -716.672
where: short stacking energy: -291.463
Base-Backbone interact. energy: -0.040
local terms energy: -378.503206
where:
bonds (distance) C4'-P energy: -63.833
bonds (distance) P-C4' energy: -67.061
flat angles C4'-P-C4' energy: -78.667
flat angles P-C4'-P energy: -58.860
tors. eta vs tors. theta energy: -110.082
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: 6, replica: 3
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -1023.542556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.542556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.383705 (E_RNA)
where:
Base-Base interactions energy: -675.791
where: short stacking energy: -259.276
Base-Backbone interact. energy: -2.120
local terms energy: -353.472503
where:
bonds (distance) C4'-P energy: -68.136
bonds (distance) P-C4' energy: -71.336
flat angles C4'-P-C4' energy: -80.354
flat angles P-C4'-P energy: -40.967
tors. eta vs tors. theta energy: -92.679
Dist. restrs. and SS energy: 7.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -928.091093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.091093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.838947 (E_RNA)
where:
Base-Base interactions energy: -620.950
where: short stacking energy: -258.005
Base-Backbone interact. energy: 2.395
local terms energy: -315.284107
where:
bonds (distance) C4'-P energy: -57.431
bonds (distance) P-C4' energy: -67.027
flat angles C4'-P-C4' energy: -66.682
flat angles P-C4'-P energy: -42.533
tors. eta vs tors. theta energy: -81.611
Dist. restrs. and SS energy: 5.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -881.934161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.547755 (E_RNA)
where:
Base-Base interactions energy: -562.415
where: short stacking energy: -242.028
Base-Backbone interact. energy: -0.680
local terms energy: -324.452997
where:
bonds (distance) C4'-P energy: -59.668
bonds (distance) P-C4' energy: -63.265
flat angles C4'-P-C4' energy: -78.114
flat angles P-C4'-P energy: -48.036
tors. eta vs tors. theta energy: -75.370
Dist. restrs. and SS energy: 5.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -834.806995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.806995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.314899 (E_RNA)
where:
Base-Base interactions energy: -523.574
where: short stacking energy: -225.698
Base-Backbone interact. energy: 0.426
local terms energy: -318.166947
where:
bonds (distance) C4'-P energy: -69.877
bonds (distance) P-C4' energy: -67.834
flat angles C4'-P-C4' energy: -62.618
flat angles P-C4'-P energy: -47.385
tors. eta vs tors. theta energy: -70.454
Dist. restrs. and SS energy: 6.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -777.487420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.487420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.568206 (E_RNA)
where:
Base-Base interactions energy: -487.533
where: short stacking energy: -168.869
Base-Backbone interact. energy: -0.330
local terms energy: -294.704693
where:
bonds (distance) C4'-P energy: -70.064
bonds (distance) P-C4' energy: -57.510
flat angles C4'-P-C4' energy: -77.308
flat angles P-C4'-P energy: -40.762
tors. eta vs tors. theta energy: -49.061
Dist. restrs. and SS energy: 5.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1335.142342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.142342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.323086 (E_RNA)
where:
Base-Base interactions energy: -898.899
where: short stacking energy: -384.706
Base-Backbone interact. energy: 1.911
local terms energy: -440.334497
where:
bonds (distance) C4'-P energy: -73.505
bonds (distance) P-C4' energy: -69.675
flat angles C4'-P-C4' energy: -101.092
flat angles P-C4'-P energy: -56.842
tors. eta vs tors. theta energy: -139.220
Dist. restrs. and SS energy: 2.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1253.112114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.112114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.643119 (E_RNA)
where:
Base-Base interactions energy: -825.258
where: short stacking energy: -344.034
Base-Backbone interact. energy: -1.184
local terms energy: -428.201031
where:
bonds (distance) C4'-P energy: -70.258
bonds (distance) P-C4' energy: -79.944
flat angles C4'-P-C4' energy: -89.912
flat angles P-C4'-P energy: -69.407
tors. eta vs tors. theta energy: -118.679
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: 3, replica: 5
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1166.491277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.491277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.277877 (E_RNA)
where:
Base-Base interactions energy: -769.088
where: short stacking energy: -323.313
Base-Backbone interact. energy: -1.983
local terms energy: -397.207373
where:
bonds (distance) C4'-P energy: -72.321
bonds (distance) P-C4' energy: -77.785
flat angles C4'-P-C4' energy: -76.356
flat angles P-C4'-P energy: -64.529
tors. eta vs tors. theta energy: -106.217
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -1137.665509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.665509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.362008 (E_RNA)
where:
Base-Base interactions energy: -736.476
where: short stacking energy: -306.651
Base-Backbone interact. energy: -0.120
local terms energy: -406.765931
where:
bonds (distance) C4'-P energy: -86.196
bonds (distance) P-C4' energy: -79.231
flat angles C4'-P-C4' energy: -86.261
flat angles P-C4'-P energy: -56.048
tors. eta vs tors. theta energy: -99.030
Dist. restrs. and SS energy: 5.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1085.549710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.549710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.736230 (E_RNA)
where:
Base-Base interactions energy: -701.439
where: short stacking energy: -286.249
Base-Backbone interact. energy: -2.021
local terms energy: -383.275947
where:
bonds (distance) C4'-P energy: -68.060
bonds (distance) P-C4' energy: -79.571
flat angles C4'-P-C4' energy: -77.852
flat angles P-C4'-P energy: -54.049
tors. eta vs tors. theta energy: -103.743
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: 6, replica: 3
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -1059.396802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.396802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.835255 (E_RNA)
where:
Base-Base interactions energy: -707.470
where: short stacking energy: -279.892
Base-Backbone interact. energy: -2.053
local terms energy: -358.311860
where:
bonds (distance) C4'-P energy: -66.407
bonds (distance) P-C4' energy: -74.093
flat angles C4'-P-C4' energy: -81.381
flat angles P-C4'-P energy: -42.312
tors. eta vs tors. theta energy: -94.119
Dist. restrs. and SS energy: 8.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -920.325180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.325180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.125291 (E_RNA)
where:
Base-Base interactions energy: -583.299
where: short stacking energy: -246.714
Base-Backbone interact. energy: 0.150
local terms energy: -346.975880
where:
bonds (distance) C4'-P energy: -72.002
bonds (distance) P-C4' energy: -60.932
flat angles C4'-P-C4' energy: -82.315
flat angles P-C4'-P energy: -51.680
tors. eta vs tors. theta energy: -80.047
Dist. restrs. and SS energy: 9.800 (S_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: -851.169493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.169493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.436268 (E_RNA)
where:
Base-Base interactions energy: -543.723
where: short stacking energy: -228.707
Base-Backbone interact. energy: 1.073
local terms energy: -316.785855
where:
bonds (distance) C4'-P energy: -56.093
bonds (distance) P-C4' energy: -76.583
flat angles C4'-P-C4' energy: -56.034
flat angles P-C4'-P energy: -59.169
tors. eta vs tors. theta energy: -68.907
Dist. restrs. and SS energy: 8.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -833.975688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.975688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.041865 (E_RNA)
where:
Base-Base interactions energy: -553.228
where: short stacking energy: -228.572
Base-Backbone interact. energy: -1.206
local terms energy: -284.608140
where:
bonds (distance) C4'-P energy: -36.366
bonds (distance) P-C4' energy: -68.036
flat angles C4'-P-C4' energy: -86.598
flat angles P-C4'-P energy: -30.074
tors. eta vs tors. theta energy: -63.534
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: 6
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -806.998848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.998848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.596478 (E_RNA)
where:
Base-Base interactions energy: -519.361
where: short stacking energy: -221.673
Base-Backbone interact. energy: 0.305
local terms energy: -292.540800
where:
bonds (distance) C4'-P energy: -61.091
bonds (distance) P-C4' energy: -61.728
flat angles C4'-P-C4' energy: -75.553
flat angles P-C4'-P energy: -32.115
tors. eta vs tors. theta energy: -62.054
Dist. restrs. and SS energy: 4.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1271.432771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.432771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.124079 (E_RNA)
where:
Base-Base interactions energy: -820.046
where: short stacking energy: -344.092
Base-Backbone interact. energy: -1.887
local terms energy: -450.191546
where:
bonds (distance) C4'-P energy: -75.707
bonds (distance) P-C4' energy: -93.173
flat angles C4'-P-C4' energy: -86.647
flat angles P-C4'-P energy: -66.499
tors. eta vs tors. theta energy: -128.165
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1302.147149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.147149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.626771 (E_RNA)
where:
Base-Base interactions energy: -872.079
where: short stacking energy: -357.503
Base-Backbone interact. energy: -1.347
local terms energy: -430.200280
where:
bonds (distance) C4'-P energy: -85.824
bonds (distance) P-C4' energy: -81.078
flat angles C4'-P-C4' energy: -85.856
flat angles P-C4'-P energy: -58.451
tors. eta vs tors. theta energy: -118.992
Dist. restrs. and SS energy: 1.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1208.166480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.166480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.533094 (E_RNA)
where:
Base-Base interactions energy: -781.769
where: short stacking energy: -324.778
Base-Backbone interact. energy: -0.123
local terms energy: -427.641135
where:
bonds (distance) C4'-P energy: -83.912
bonds (distance) P-C4' energy: -89.557
flat angles C4'-P-C4' energy: -76.937
flat angles P-C4'-P energy: -62.062
tors. eta vs tors. theta energy: -115.173
Dist. restrs. and SS energy: 1.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1114.947339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.947339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.737270 (E_RNA)
where:
Base-Base interactions energy: -726.570
where: short stacking energy: -301.334
Base-Backbone interact. energy: -1.889
local terms energy: -391.277707
where:
bonds (distance) C4'-P energy: -73.585
bonds (distance) P-C4' energy: -73.725
flat angles C4'-P-C4' energy: -74.732
flat angles P-C4'-P energy: -53.595
tors. eta vs tors. theta energy: -115.641
Dist. restrs. and SS energy: 4.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1078.356334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.356334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.317066 (E_RNA)
where:
Base-Base interactions energy: -702.331
where: short stacking energy: -296.010
Base-Backbone interact. energy: -0.578
local terms energy: -377.408185
where:
bonds (distance) C4'-P energy: -74.086
bonds (distance) P-C4' energy: -78.457
flat angles C4'-P-C4' energy: -82.937
flat angles P-C4'-P energy: -52.658
tors. eta vs tors. theta energy: -89.269
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -1061.954232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.954232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.518190 (E_RNA)
where:
Base-Base interactions energy: -714.710
where: short stacking energy: -279.767
Base-Backbone interact. energy: 1.676
local terms energy: -356.483960
where:
bonds (distance) C4'-P energy: -69.727
bonds (distance) P-C4' energy: -76.702
flat angles C4'-P-C4' energy: -82.237
flat angles P-C4'-P energy: -44.239
tors. eta vs tors. theta energy: -83.578
Dist. restrs. and SS energy: 7.564 (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: 72
Temperature: 1.200000
Total energy: -895.387697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.387697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.005429 (E_RNA)
where:
Base-Base interactions energy: -595.656
where: short stacking energy: -230.085
Base-Backbone interact. energy: -0.921
local terms energy: -304.428316
where:
bonds (distance) C4'-P energy: -62.858
bonds (distance) P-C4' energy: -56.228
flat angles C4'-P-C4' energy: -68.192
flat angles P-C4'-P energy: -53.970
tors. eta vs tors. theta energy: -63.180
Dist. restrs. and SS energy: 5.618 (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: 10
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -911.210780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.210780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.308530 (E_RNA)
where:
Base-Base interactions energy: -602.298
where: short stacking energy: -246.921
Base-Backbone interact. energy: -0.659
local terms energy: -314.351544
where:
bonds (distance) C4'-P energy: -53.010
bonds (distance) P-C4' energy: -71.131
flat angles C4'-P-C4' energy: -65.108
flat angles P-C4'-P energy: -50.499
tors. eta vs tors. theta energy: -74.604
Dist. restrs. and SS energy: 6.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -856.248626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.248626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.300858 (E_RNA)
where:
Base-Base interactions energy: -558.433
where: short stacking energy: -241.746
Base-Backbone interact. energy: -0.578
local terms energy: -302.289456
where:
bonds (distance) C4'-P energy: -72.529
bonds (distance) P-C4' energy: -63.600
flat angles C4'-P-C4' energy: -58.865
flat angles P-C4'-P energy: -34.368
tors. eta vs tors. theta energy: -72.927
Dist. restrs. and SS energy: 5.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -844.568885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.568885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.281308 (E_RNA)
where:
Base-Base interactions energy: -552.826
where: short stacking energy: -223.589
Base-Backbone interact. energy: -1.424
local terms energy: -298.031233
where:
bonds (distance) C4'-P energy: -62.579
bonds (distance) P-C4' energy: -59.931
flat angles C4'-P-C4' energy: -71.077
flat angles P-C4'-P energy: -34.127
tors. eta vs tors. theta energy: -70.316
Dist. restrs. and SS energy: 7.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1266.692813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.692813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.251224 (E_RNA)
where:
Base-Base interactions energy: -844.901
where: short stacking energy: -374.961
Base-Backbone interact. energy: 0.305
local terms energy: -422.655232
where:
bonds (distance) C4'-P energy: -80.970
bonds (distance) P-C4' energy: -70.289
flat angles C4'-P-C4' energy: -91.292
flat angles P-C4'-P energy: -58.269
tors. eta vs tors. theta energy: -121.835
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: 9
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1289.007021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.007021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.339015 (E_RNA)
where:
Base-Base interactions energy: -854.795
where: short stacking energy: -362.225
Base-Backbone interact. energy: -1.736
local terms energy: -434.807878
where:
bonds (distance) C4'-P energy: -84.016
bonds (distance) P-C4' energy: -79.093
flat angles C4'-P-C4' energy: -82.714
flat angles P-C4'-P energy: -62.342
tors. eta vs tors. theta energy: -126.642
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: 3, replica: 5
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -1218.509759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.509759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.277612 (E_RNA)
where:
Base-Base interactions energy: -818.902
where: short stacking energy: -353.179
Base-Backbone interact. energy: -0.835
local terms energy: -400.540191
where:
bonds (distance) C4'-P energy: -71.344
bonds (distance) P-C4' energy: -67.919
flat angles C4'-P-C4' energy: -95.424
flat angles P-C4'-P energy: -53.043
tors. eta vs tors. theta energy: -112.810
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: 7
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1124.026104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.026104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.707818 (E_RNA)
where:
Base-Base interactions energy: -749.720
where: short stacking energy: -323.617
Base-Backbone interact. energy: 1.176
local terms energy: -382.163305
where:
bonds (distance) C4'-P energy: -65.998
bonds (distance) P-C4' energy: -70.554
flat angles C4'-P-C4' energy: -74.517
flat angles P-C4'-P energy: -58.486
tors. eta vs tors. theta energy: -112.608
Dist. restrs. and SS energy: 6.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -1077.093757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.093757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.815410 (E_RNA)
where:
Base-Base interactions energy: -700.598
where: short stacking energy: -284.012
Base-Backbone interact. energy: -2.484
local terms energy: -376.732917
where:
bonds (distance) C4'-P energy: -76.304
bonds (distance) P-C4' energy: -76.740
flat angles C4'-P-C4' energy: -78.910
flat angles P-C4'-P energy: -48.100
tors. eta vs tors. theta energy: -96.678
Dist. restrs. and SS energy: 2.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -1033.554317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.554317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.137337 (E_RNA)
where:
Base-Base interactions energy: -681.654
where: short stacking energy: -276.032
Base-Backbone interact. energy: -0.855
local terms energy: -354.628318
where:
bonds (distance) C4'-P energy: -71.423
bonds (distance) P-C4' energy: -78.391
flat angles C4'-P-C4' energy: -73.501
flat angles P-C4'-P energy: -48.019
tors. eta vs tors. theta energy: -83.295
Dist. restrs. and SS energy: 3.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -909.750739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.750739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.053570 (E_RNA)
where:
Base-Base interactions energy: -578.074
where: short stacking energy: -219.819
Base-Backbone interact. energy: 3.786
local terms energy: -344.765879
where:
bonds (distance) C4'-P energy: -74.959
bonds (distance) P-C4' energy: -81.770
flat angles C4'-P-C4' energy: -74.631
flat angles P-C4'-P energy: -40.366
tors. eta vs tors. theta energy: -73.039
Dist. restrs. and SS energy: 9.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -901.766098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.766098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.747013 (E_RNA)
where:
Base-Base interactions energy: -594.234
where: short stacking energy: -249.440
Base-Backbone interact. energy: 4.768
local terms energy: -320.281269
where:
bonds (distance) C4'-P energy: -57.836
bonds (distance) P-C4' energy: -65.594
flat angles C4'-P-C4' energy: -73.160
flat angles P-C4'-P energy: -41.599
tors. eta vs tors. theta energy: -82.092
Dist. restrs. and SS energy: 7.981 (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: 6
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -854.837659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.837659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.896796 (E_RNA)
where:
Base-Base interactions energy: -558.252
where: short stacking energy: -217.799
Base-Backbone interact. energy: -2.070
local terms energy: -300.575178
where:
bonds (distance) C4'-P energy: -57.159
bonds (distance) P-C4' energy: -56.388
flat angles C4'-P-C4' energy: -72.980
flat angles P-C4'-P energy: -42.119
tors. eta vs tors. theta energy: -71.929
Dist. restrs. and SS energy: 6.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -806.868024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.868024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.254317 (E_RNA)
where:
Base-Base interactions energy: -526.722
where: short stacking energy: -217.607
Base-Backbone interact. energy: -1.630
local terms energy: -289.902616
where:
bonds (distance) C4'-P energy: -62.297
bonds (distance) P-C4' energy: -58.370
flat angles C4'-P-C4' energy: -68.577
flat angles P-C4'-P energy: -36.547
tors. eta vs tors. theta energy: -64.111
Dist. restrs. and SS energy: 11.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1295.777483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.777483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.910127 (E_RNA)
where:
Base-Base interactions energy: -866.815
where: short stacking energy: -370.938
Base-Backbone interact. energy: 2.710
local terms energy: -433.805855
where:
bonds (distance) C4'-P energy: -76.162
bonds (distance) P-C4' energy: -78.948
flat angles C4'-P-C4' energy: -94.493
flat angles P-C4'-P energy: -54.785
tors. eta vs tors. theta energy: -129.418
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1256.901687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.901687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.734792 (E_RNA)
where:
Base-Base interactions energy: -831.556
where: short stacking energy: -365.366
Base-Backbone interact. energy: -1.418
local terms energy: -425.761097
where:
bonds (distance) C4'-P energy: -82.331
bonds (distance) P-C4' energy: -79.295
flat angles C4'-P-C4' energy: -88.532
flat angles P-C4'-P energy: -51.340
tors. eta vs tors. theta energy: -124.263
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1131.322484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.322484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.704329 (E_RNA)
where:
Base-Base interactions energy: -751.823
where: short stacking energy: -328.880
Base-Backbone interact. energy: -2.596
local terms energy: -383.284985
where:
bonds (distance) C4'-P energy: -67.556
bonds (distance) P-C4' energy: -72.113
flat angles C4'-P-C4' energy: -81.373
flat angles P-C4'-P energy: -47.950
tors. eta vs tors. theta energy: -114.293
Dist. restrs. and SS energy: 6.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1164.834601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.834601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.591405 (E_RNA)
where:
Base-Base interactions energy: -764.503
where: short stacking energy: -322.795
Base-Backbone interact. energy: 1.213
local terms energy: -403.300571
where:
bonds (distance) C4'-P energy: -81.576
bonds (distance) P-C4' energy: -71.179
flat angles C4'-P-C4' energy: -81.893
flat angles P-C4'-P energy: -57.539
tors. eta vs tors. theta energy: -111.113
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -1070.436404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.436404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.913170 (E_RNA)
where:
Base-Base interactions energy: -694.418
where: short stacking energy: -284.102
Base-Backbone interact. energy: -0.389
local terms energy: -377.106148
where:
bonds (distance) C4'-P energy: -59.083
bonds (distance) P-C4' energy: -69.631
flat angles C4'-P-C4' energy: -86.629
flat angles P-C4'-P energy: -57.381
tors. eta vs tors. theta energy: -104.382
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -1034.202559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.202559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.699362 (E_RNA)
where:
Base-Base interactions energy: -708.094
where: short stacking energy: -261.220
Base-Backbone interact. energy: 1.243
local terms energy: -334.848198
where:
bonds (distance) C4'-P energy: -65.675
bonds (distance) P-C4' energy: -55.729
flat angles C4'-P-C4' energy: -81.327
flat angles P-C4'-P energy: -44.375
tors. eta vs tors. theta energy: -87.742
Dist. restrs. and SS energy: 7.497 (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: 10
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -941.776123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.776123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.485304 (E_RNA)
where:
Base-Base interactions energy: -632.323
where: short stacking energy: -258.710
Base-Backbone interact. energy: -1.170
local terms energy: -314.991763
where:
bonds (distance) C4'-P energy: -56.409
bonds (distance) P-C4' energy: -68.031
flat angles C4'-P-C4' energy: -70.261
flat angles P-C4'-P energy: -39.266
tors. eta vs tors. theta energy: -81.024
Dist. restrs. and SS energy: 6.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -896.866811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.866811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.717954 (E_RNA)
where:
Base-Base interactions energy: -622.573
where: short stacking energy: -237.097
Base-Backbone interact. energy: -0.090
local terms energy: -281.055592
where:
bonds (distance) C4'-P energy: -60.108
bonds (distance) P-C4' energy: -54.151
flat angles C4'-P-C4' energy: -68.283
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -71.610
Dist. restrs. and SS energy: 6.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -853.043852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.043852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.452417 (E_RNA)
where:
Base-Base interactions energy: -536.895
where: short stacking energy: -210.788
Base-Backbone interact. energy: -1.358
local terms energy: -326.199334
where:
bonds (distance) C4'-P energy: -72.839
bonds (distance) P-C4' energy: -77.091
flat angles C4'-P-C4' energy: -66.759
flat angles P-C4'-P energy: -39.599
tors. eta vs tors. theta energy: -69.911
Dist. restrs. and SS energy: 11.409 (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: 6
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -808.367831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.367831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.689079 (E_RNA)
where:
Base-Base interactions energy: -516.891
where: short stacking energy: -193.607
Base-Backbone interact. energy: 0.412
local terms energy: -303.209544
where:
bonds (distance) C4'-P energy: -71.042
bonds (distance) P-C4' energy: -73.303
flat angles C4'-P-C4' energy: -55.872
flat angles P-C4'-P energy: -35.984
tors. eta vs tors. theta energy: -67.009
Dist. restrs. and SS energy: 11.321 (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: 75
Temperature: 0.900000
Total energy: -1288.891700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.891700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.621628 (E_RNA)
where:
Base-Base interactions energy: -863.928
where: short stacking energy: -372.584
Base-Backbone interact. energy: -0.612
local terms energy: -427.081359
where:
bonds (distance) C4'-P energy: -75.802
bonds (distance) P-C4' energy: -74.969
flat angles C4'-P-C4' energy: -88.482
flat angles P-C4'-P energy: -60.196
tors. eta vs tors. theta energy: -127.632
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1171.208878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.208878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.036858 (E_RNA)
where:
Base-Base interactions energy: -772.004
where: short stacking energy: -330.842
Base-Backbone interact. energy: -0.742
local terms energy: -407.290817
where:
bonds (distance) C4'-P energy: -71.532
bonds (distance) P-C4' energy: -78.127
flat angles C4'-P-C4' energy: -80.273
flat angles P-C4'-P energy: -65.739
tors. eta vs tors. theta energy: -111.621
Dist. restrs. and SS energy: 8.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1186.011779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.011779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.570158 (E_RNA)
where:
Base-Base interactions energy: -796.713
where: short stacking energy: -335.078
Base-Backbone interact. energy: -0.999
local terms energy: -389.858491
where:
bonds (distance) C4'-P energy: -70.008
bonds (distance) P-C4' energy: -71.142
flat angles C4'-P-C4' energy: -77.476
flat angles P-C4'-P energy: -62.453
tors. eta vs tors. theta energy: -108.779
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1136.155205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.155205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.842245 (E_RNA)
where:
Base-Base interactions energy: -751.648
where: short stacking energy: -328.373
Base-Backbone interact. energy: 1.327
local terms energy: -388.521622
where:
bonds (distance) C4'-P energy: -69.620
bonds (distance) P-C4' energy: -65.889
flat angles C4'-P-C4' energy: -87.268
flat angles P-C4'-P energy: -58.359
tors. eta vs tors. theta energy: -107.385
Dist. restrs. and SS energy: 2.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -1108.574840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.574840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.526254 (E_RNA)
where:
Base-Base interactions energy: -732.089
where: short stacking energy: -301.911
Base-Backbone interact. energy: -1.178
local terms energy: -376.258570
where:
bonds (distance) C4'-P energy: -69.574
bonds (distance) P-C4' energy: -68.510
flat angles C4'-P-C4' energy: -75.380
flat angles P-C4'-P energy: -59.518
tors. eta vs tors. theta energy: -103.277
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: 6, replica: 3
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -1004.703796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.703796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.731158 (E_RNA)
where:
Base-Base interactions energy: -663.215
where: short stacking energy: -286.227
Base-Backbone interact. energy: -2.174
local terms energy: -347.341901
where:
bonds (distance) C4'-P energy: -57.873
bonds (distance) P-C4' energy: -72.876
flat angles C4'-P-C4' energy: -73.647
flat angles P-C4'-P energy: -51.341
tors. eta vs tors. theta energy: -91.605
Dist. restrs. and SS energy: 8.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -912.061859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.061859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.367452 (E_RNA)
where:
Base-Base interactions energy: -593.384
where: short stacking energy: -243.223
Base-Backbone interact. energy: 1.805
local terms energy: -323.788976
where:
bonds (distance) C4'-P energy: -59.723
bonds (distance) P-C4' energy: -65.239
flat angles C4'-P-C4' energy: -77.685
flat angles P-C4'-P energy: -49.819
tors. eta vs tors. theta energy: -71.323
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: 8, replica: 8
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -943.646314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.646314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.781473 (E_RNA)
where:
Base-Base interactions energy: -601.874
where: short stacking energy: -251.705
Base-Backbone interact. energy: -1.599
local terms energy: -344.308325
where:
bonds (distance) C4'-P energy: -59.187
bonds (distance) P-C4' energy: -65.330
flat angles C4'-P-C4' energy: -88.438
flat angles P-C4'-P energy: -46.557
tors. eta vs tors. theta energy: -84.795
Dist. restrs. and SS energy: 4.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -844.679744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.679744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.021496 (E_RNA)
where:
Base-Base interactions energy: -570.312
where: short stacking energy: -239.732
Base-Backbone interact. energy: -0.687
local terms energy: -290.022646
where:
bonds (distance) C4'-P energy: -48.560
bonds (distance) P-C4' energy: -72.342
flat angles C4'-P-C4' energy: -64.768
flat angles P-C4'-P energy: -31.062
tors. eta vs tors. theta energy: -73.292
Dist. restrs. and SS energy: 16.342 (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: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -843.695579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.695579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.593345 (E_RNA)
where:
Base-Base interactions energy: -553.940
where: short stacking energy: -222.832
Base-Backbone interact. energy: -2.088
local terms energy: -303.565821
where:
bonds (distance) C4'-P energy: -67.582
bonds (distance) P-C4' energy: -55.913
flat angles C4'-P-C4' energy: -71.712
flat angles P-C4'-P energy: -47.252
tors. eta vs tors. theta energy: -61.107
Dist. restrs. and SS energy: 15.898 (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: 76
Temperature: 0.900000
Total energy: -1309.799403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.799403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.496710 (E_RNA)
where:
Base-Base interactions energy: -878.421
where: short stacking energy: -385.559
Base-Backbone interact. energy: -0.854
local terms energy: -432.221959
where:
bonds (distance) C4'-P energy: -74.729
bonds (distance) P-C4' energy: -78.676
flat angles C4'-P-C4' energy: -85.224
flat angles P-C4'-P energy: -63.620
tors. eta vs tors. theta energy: -129.973
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1200.336717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.336717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.851861 (E_RNA)
where:
Base-Base interactions energy: -783.115
where: short stacking energy: -331.096
Base-Backbone interact. energy: -0.524
local terms energy: -425.213608
where:
bonds (distance) C4'-P energy: -74.590
bonds (distance) P-C4' energy: -85.675
flat angles C4'-P-C4' energy: -88.895
flat angles P-C4'-P energy: -60.559
tors. eta vs tors. theta energy: -115.496
Dist. restrs. and SS energy: 8.515 (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: 1
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1226.048399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.048399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.680358 (E_RNA)
where:
Base-Base interactions energy: -813.495
where: short stacking energy: -349.745
Base-Backbone interact. energy: -0.991
local terms energy: -412.194139
where:
bonds (distance) C4'-P energy: -68.477
bonds (distance) P-C4' energy: -84.005
flat angles C4'-P-C4' energy: -88.446
flat angles P-C4'-P energy: -49.018
tors. eta vs tors. theta energy: -122.248
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -1139.610649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.610649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.805514 (E_RNA)
where:
Base-Base interactions energy: -748.860
where: short stacking energy: -319.378
Base-Backbone interact. energy: -0.682
local terms energy: -392.263601
where:
bonds (distance) C4'-P energy: -67.209
bonds (distance) P-C4' energy: -71.511
flat angles C4'-P-C4' energy: -89.535
flat angles P-C4'-P energy: -56.770
tors. eta vs tors. theta energy: -107.238
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: 5, replica: 2
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1108.646484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.646484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.193967 (E_RNA)
where:
Base-Base interactions energy: -724.010
where: short stacking energy: -302.513
Base-Backbone interact. energy: 1.224
local terms energy: -387.407195
where:
bonds (distance) C4'-P energy: -69.275
bonds (distance) P-C4' energy: -77.700
flat angles C4'-P-C4' energy: -80.096
flat angles P-C4'-P energy: -57.936
tors. eta vs tors. theta energy: -102.400
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -1053.296248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.296248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.042206 (E_RNA)
where:
Base-Base interactions energy: -695.843
where: short stacking energy: -280.272
Base-Backbone interact. energy: -1.223
local terms energy: -364.976451
where:
bonds (distance) C4'-P energy: -59.139
bonds (distance) P-C4' energy: -74.647
flat angles C4'-P-C4' energy: -76.511
flat angles P-C4'-P energy: -58.877
tors. eta vs tors. theta energy: -95.802
Dist. restrs. and SS energy: 8.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -964.304235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.304235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.629971 (E_RNA)
where:
Base-Base interactions energy: -633.746
where: short stacking energy: -267.998
Base-Backbone interact. energy: -1.228
local terms energy: -334.655753
where:
bonds (distance) C4'-P energy: -66.794
bonds (distance) P-C4' energy: -70.549
flat angles C4'-P-C4' energy: -71.405
flat angles P-C4'-P energy: -46.625
tors. eta vs tors. theta energy: -79.283
Dist. restrs. and SS energy: 5.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -860.021600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.021600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.285853 (E_RNA)
where:
Base-Base interactions energy: -544.558
where: short stacking energy: -238.217
Base-Backbone interact. energy: 0.669
local terms energy: -320.396717
where:
bonds (distance) C4'-P energy: -73.178
bonds (distance) P-C4' energy: -57.873
flat angles C4'-P-C4' energy: -72.979
flat angles P-C4'-P energy: -36.798
tors. eta vs tors. theta energy: -79.569
Dist. restrs. and SS energy: 4.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -880.037650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.037650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.789845 (E_RNA)
where:
Base-Base interactions energy: -568.139
where: short stacking energy: -211.389
Base-Backbone interact. energy: 0.296
local terms energy: -317.946983
where:
bonds (distance) C4'-P energy: -69.280
bonds (distance) P-C4' energy: -64.376
flat angles C4'-P-C4' energy: -68.834
flat angles P-C4'-P energy: -42.243
tors. eta vs tors. theta energy: -73.215
Dist. restrs. and SS energy: 5.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -817.890478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.890478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.039427 (E_RNA)
where:
Base-Base interactions energy: -547.025
where: short stacking energy: -225.234
Base-Backbone interact. energy: -1.559
local terms energy: -278.455568
where:
bonds (distance) C4'-P energy: -44.336
bonds (distance) P-C4' energy: -65.480
flat angles C4'-P-C4' energy: -66.833
flat angles P-C4'-P energy: -30.951
tors. eta vs tors. theta energy: -70.856
Dist. restrs. and SS energy: 9.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1307.006650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.006650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.591119 (E_RNA)
where:
Base-Base interactions energy: -868.029
where: short stacking energy: -377.835
Base-Backbone interact. energy: 0.064
local terms energy: -440.626484
where:
bonds (distance) C4'-P energy: -79.540
bonds (distance) P-C4' energy: -66.787
flat angles C4'-P-C4' energy: -94.623
flat angles P-C4'-P energy: -72.193
tors. eta vs tors. theta energy: -127.485
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1241.906236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.906236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.544229 (E_RNA)
where:
Base-Base interactions energy: -834.610
where: short stacking energy: -346.296
Base-Backbone interact. energy: -1.066
local terms energy: -407.867375
where:
bonds (distance) C4'-P energy: -77.938
bonds (distance) P-C4' energy: -71.947
flat angles C4'-P-C4' energy: -84.469
flat angles P-C4'-P energy: -58.944
tors. eta vs tors. theta energy: -114.570
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1152.109239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.109239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.896113 (E_RNA)
where:
Base-Base interactions energy: -754.584
where: short stacking energy: -325.472
Base-Backbone interact. energy: -0.911
local terms energy: -403.401762
where:
bonds (distance) C4'-P energy: -71.889
bonds (distance) P-C4' energy: -82.756
flat angles C4'-P-C4' energy: -84.626
flat angles P-C4'-P energy: -54.025
tors. eta vs tors. theta energy: -110.106
Dist. restrs. and SS energy: 6.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1150.016892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.016892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.531976 (E_RNA)
where:
Base-Base interactions energy: -761.900
where: short stacking energy: -333.275
Base-Backbone interact. energy: -1.206
local terms energy: -388.425958
where:
bonds (distance) C4'-P energy: -67.873
bonds (distance) P-C4' energy: -73.861
flat angles C4'-P-C4' energy: -79.964
flat angles P-C4'-P energy: -55.073
tors. eta vs tors. theta energy: -111.654
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1109.604013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.604013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.320639 (E_RNA)
where:
Base-Base interactions energy: -731.570
where: short stacking energy: -310.054
Base-Backbone interact. energy: -0.832
local terms energy: -377.918322
where:
bonds (distance) C4'-P energy: -71.242
bonds (distance) P-C4' energy: -69.392
flat angles C4'-P-C4' energy: -83.240
flat angles P-C4'-P energy: -53.294
tors. eta vs tors. theta energy: -100.751
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -1032.044775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.044775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.114363 (E_RNA)
where:
Base-Base interactions energy: -667.427
where: short stacking energy: -278.469
Base-Backbone interact. energy: -0.407
local terms energy: -374.280313
where:
bonds (distance) C4'-P energy: -73.461
bonds (distance) P-C4' energy: -75.779
flat angles C4'-P-C4' energy: -85.231
flat angles P-C4'-P energy: -50.455
tors. eta vs tors. theta energy: -89.355
Dist. restrs. and SS energy: 10.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -927.740830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.740830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.767482 (E_RNA)
where:
Base-Base interactions energy: -597.170
where: short stacking energy: -263.907
Base-Backbone interact. energy: 0.500
local terms energy: -341.097077
where:
bonds (distance) C4'-P energy: -73.750
bonds (distance) P-C4' energy: -67.320
flat angles C4'-P-C4' energy: -82.640
flat angles P-C4'-P energy: -44.085
tors. eta vs tors. theta energy: -73.301
Dist. restrs. and SS energy: 10.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -894.583916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.583916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.648900 (E_RNA)
where:
Base-Base interactions energy: -585.607
where: short stacking energy: -247.137
Base-Backbone interact. energy: 0.165
local terms energy: -314.206871
where:
bonds (distance) C4'-P energy: -50.294
bonds (distance) P-C4' energy: -76.124
flat angles C4'-P-C4' energy: -67.815
flat angles P-C4'-P energy: -44.055
tors. eta vs tors. theta energy: -75.918
Dist. restrs. and SS energy: 5.065 (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: 10
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -849.489370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.489370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.081895 (E_RNA)
where:
Base-Base interactions energy: -561.678
where: short stacking energy: -234.259
Base-Backbone interact. energy: 3.020
local terms energy: -300.424027
where:
bonds (distance) C4'-P energy: -51.555
bonds (distance) P-C4' energy: -58.817
flat angles C4'-P-C4' energy: -73.217
flat angles P-C4'-P energy: -44.141
tors. eta vs tors. theta energy: -72.695
Dist. restrs. and SS energy: 9.593 (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: 4
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -799.618023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.618023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.429498 (E_RNA)
where:
Base-Base interactions energy: -538.148
where: short stacking energy: -216.708
Base-Backbone interact. energy: 0.828
local terms energy: -271.109470
where:
bonds (distance) C4'-P energy: -48.982
bonds (distance) P-C4' energy: -52.806
flat angles C4'-P-C4' energy: -70.072
flat angles P-C4'-P energy: -39.042
tors. eta vs tors. theta energy: -60.208
Dist. restrs. and SS energy: 8.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1290.147259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.147259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.320870 (E_RNA)
where:
Base-Base interactions energy: -857.972
where: short stacking energy: -361.638
Base-Backbone interact. energy: -1.857
local terms energy: -432.492297
where:
bonds (distance) C4'-P energy: -80.644
bonds (distance) P-C4' energy: -78.316
flat angles C4'-P-C4' energy: -92.240
flat angles P-C4'-P energy: -60.082
tors. eta vs tors. theta energy: -121.210
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1260.262164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.262164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.596727 (E_RNA)
where:
Base-Base interactions energy: -832.021
where: short stacking energy: -340.220
Base-Backbone interact. energy: -1.822
local terms energy: -427.753366
where:
bonds (distance) C4'-P energy: -80.059
bonds (distance) P-C4' energy: -81.811
flat angles C4'-P-C4' energy: -92.503
flat angles P-C4'-P energy: -53.803
tors. eta vs tors. theta energy: -119.577
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1185.170620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.170620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.050385 (E_RNA)
where:
Base-Base interactions energy: -796.273
where: short stacking energy: -343.160
Base-Backbone interact. energy: -1.183
local terms energy: -397.594378
where:
bonds (distance) C4'-P energy: -69.926
bonds (distance) P-C4' energy: -64.981
flat angles C4'-P-C4' energy: -88.581
flat angles P-C4'-P energy: -50.236
tors. eta vs tors. theta energy: -123.871
Dist. restrs. and SS energy: 9.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1145.944735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.944735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.113333 (E_RNA)
where:
Base-Base interactions energy: -758.199
where: short stacking energy: -295.758
Base-Backbone interact. energy: -3.364
local terms energy: -385.550928
where:
bonds (distance) C4'-P energy: -72.128
bonds (distance) P-C4' energy: -81.362
flat angles C4'-P-C4' energy: -76.562
flat angles P-C4'-P energy: -52.612
tors. eta vs tors. theta energy: -102.887
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: 5, replica: 5
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1098.003707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.003707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.687613 (E_RNA)
where:
Base-Base interactions energy: -746.010
where: short stacking energy: -308.882
Base-Backbone interact. energy: -1.040
local terms energy: -354.638531
where:
bonds (distance) C4'-P energy: -71.669
bonds (distance) P-C4' energy: -61.722
flat angles C4'-P-C4' energy: -77.533
flat angles P-C4'-P energy: -36.449
tors. eta vs tors. theta energy: -107.266
Dist. restrs. and SS energy: 3.684 (S_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: 78
Temperature: 1.150000
Total energy: -1022.616764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.616764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.623493 (E_RNA)
where:
Base-Base interactions energy: -678.487
where: short stacking energy: -288.595
Base-Backbone interact. energy: -1.322
local terms energy: -350.814172
where:
bonds (distance) C4'-P energy: -75.850
bonds (distance) P-C4' energy: -60.194
flat angles C4'-P-C4' energy: -66.404
flat angles P-C4'-P energy: -57.715
tors. eta vs tors. theta energy: -90.651
Dist. restrs. and SS energy: 8.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -931.215616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.215616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.114953 (E_RNA)
where:
Base-Base interactions energy: -617.261
where: short stacking energy: -258.017
Base-Backbone interact. energy: 0.655
local terms energy: -322.509676
where:
bonds (distance) C4'-P energy: -57.243
bonds (distance) P-C4' energy: -58.363
flat angles C4'-P-C4' energy: -69.507
flat angles P-C4'-P energy: -43.719
tors. eta vs tors. theta energy: -93.677
Dist. restrs. and SS energy: 7.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -901.983313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.983313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.533791 (E_RNA)
where:
Base-Base interactions energy: -588.628
where: short stacking energy: -233.987
Base-Backbone interact. energy: -0.150
local terms energy: -318.756051
where:
bonds (distance) C4'-P energy: -69.460
bonds (distance) P-C4' energy: -66.872
flat angles C4'-P-C4' energy: -63.231
flat angles P-C4'-P energy: -38.628
tors. eta vs tors. theta energy: -80.564
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -838.280939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.280939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.554051 (E_RNA)
where:
Base-Base interactions energy: -547.148
where: short stacking energy: -222.443
Base-Backbone interact. energy: -0.409
local terms energy: -299.996548
where:
bonds (distance) C4'-P energy: -54.745
bonds (distance) P-C4' energy: -66.373
flat angles C4'-P-C4' energy: -69.299
flat angles P-C4'-P energy: -36.392
tors. eta vs tors. theta energy: -73.187
Dist. restrs. and SS energy: 9.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -800.747761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.747761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.607821 (E_RNA)
where:
Base-Base interactions energy: -499.112
where: short stacking energy: -202.018
Base-Backbone interact. energy: -1.799
local terms energy: -305.697009
where:
bonds (distance) C4'-P energy: -60.365
bonds (distance) P-C4' energy: -64.571
flat angles C4'-P-C4' energy: -69.180
flat angles P-C4'-P energy: -52.307
tors. eta vs tors. theta energy: -59.274
Dist. restrs. and SS energy: 5.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1294.321980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.321980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.868173 (E_RNA)
where:
Base-Base interactions energy: -861.664
where: short stacking energy: -367.745
Base-Backbone interact. energy: 0.484
local terms energy: -433.688662
where:
bonds (distance) C4'-P energy: -76.050
bonds (distance) P-C4' energy: -78.753
flat angles C4'-P-C4' energy: -90.916
flat angles P-C4'-P energy: -61.161
tors. eta vs tors. theta energy: -126.809
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: 2, replica: 1
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1251.954262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.954262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.442718 (E_RNA)
where:
Base-Base interactions energy: -821.626
where: short stacking energy: -338.648
Base-Backbone interact. energy: -2.161
local terms energy: -428.655096
where:
bonds (distance) C4'-P energy: -79.212
bonds (distance) P-C4' energy: -67.262
flat angles C4'-P-C4' energy: -97.213
flat angles P-C4'-P energy: -63.712
tors. eta vs tors. theta energy: -121.256
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: 3, replica: 7
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1187.531344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.531344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.789962 (E_RNA)
where:
Base-Base interactions energy: -769.730
where: short stacking energy: -303.230
Base-Backbone interact. energy: -3.039
local terms energy: -422.020647
where:
bonds (distance) C4'-P energy: -74.538
bonds (distance) P-C4' energy: -81.808
flat angles C4'-P-C4' energy: -81.783
flat angles P-C4'-P energy: -71.561
tors. eta vs tors. theta energy: -112.331
Dist. restrs. and SS energy: 7.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1180.209677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.209677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.012794 (E_RNA)
where:
Base-Base interactions energy: -775.838
where: short stacking energy: -341.624
Base-Backbone interact. energy: 1.918
local terms energy: -407.092705
where:
bonds (distance) C4'-P energy: -65.277
bonds (distance) P-C4' energy: -77.593
flat angles C4'-P-C4' energy: -86.784
flat angles P-C4'-P energy: -61.493
tors. eta vs tors. theta energy: -115.945
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: 5
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1103.251247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.251247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.818669 (E_RNA)
where:
Base-Base interactions energy: -709.994
where: short stacking energy: -301.950
Base-Backbone interact. energy: -1.824
local terms energy: -393.000012
where:
bonds (distance) C4'-P energy: -72.576
bonds (distance) P-C4' energy: -75.494
flat angles C4'-P-C4' energy: -87.105
flat angles P-C4'-P energy: -58.369
tors. eta vs tors. theta energy: -99.456
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -1005.490815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.490815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.961366 (E_RNA)
where:
Base-Base interactions energy: -667.856
where: short stacking energy: -265.060
Base-Backbone interact. energy: -4.129
local terms energy: -340.975687
where:
bonds (distance) C4'-P energy: -73.972
bonds (distance) P-C4' energy: -65.439
flat angles C4'-P-C4' energy: -78.217
flat angles P-C4'-P energy: -48.163
tors. eta vs tors. theta energy: -75.185
Dist. restrs. and SS energy: 7.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -973.217229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.217229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.589724 (E_RNA)
where:
Base-Base interactions energy: -620.648
where: short stacking energy: -265.015
Base-Backbone interact. energy: -0.175
local terms energy: -361.766262
where:
bonds (distance) C4'-P energy: -76.081
bonds (distance) P-C4' energy: -75.472
flat angles C4'-P-C4' energy: -72.664
flat angles P-C4'-P energy: -46.942
tors. eta vs tors. theta energy: -90.607
Dist. restrs. and SS energy: 9.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -921.189988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.189988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.011794 (E_RNA)
where:
Base-Base interactions energy: -599.054
where: short stacking energy: -251.874
Base-Backbone interact. energy: -1.629
local terms energy: -327.328572
where:
bonds (distance) C4'-P energy: -49.150
bonds (distance) P-C4' energy: -71.044
flat angles C4'-P-C4' energy: -70.197
flat angles P-C4'-P energy: -57.186
tors. eta vs tors. theta energy: -79.751
Dist. restrs. and SS energy: 6.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -863.702340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.702340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.095530 (E_RNA)
where:
Base-Base interactions energy: -544.240
where: short stacking energy: -222.425
Base-Backbone interact. energy: -0.815
local terms energy: -322.040368
where:
bonds (distance) C4'-P energy: -60.730
bonds (distance) P-C4' energy: -74.311
flat angles C4'-P-C4' energy: -71.872
flat angles P-C4'-P energy: -40.267
tors. eta vs tors. theta energy: -74.860
Dist. restrs. and SS energy: 3.393 (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: 10
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -781.665815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.665815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.734460 (E_RNA)
where:
Base-Base interactions energy: -507.715
where: short stacking energy: -196.532
Base-Backbone interact. energy: 1.447
local terms energy: -288.466921
where:
bonds (distance) C4'-P energy: -57.718
bonds (distance) P-C4' energy: -80.781
flat angles C4'-P-C4' energy: -64.865
flat angles P-C4'-P energy: -33.783
tors. eta vs tors. theta energy: -51.320
Dist. restrs. and SS energy: 13.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1311.115698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.115698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.836342 (E_RNA)
where:
Base-Base interactions energy: -884.966
where: short stacking energy: -377.522
Base-Backbone interact. energy: -3.082
local terms energy: -423.788678
where:
bonds (distance) C4'-P energy: -72.593
bonds (distance) P-C4' energy: -76.501
flat angles C4'-P-C4' energy: -91.018
flat angles P-C4'-P energy: -58.851
tors. eta vs tors. theta energy: -124.826
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1246.719024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.719024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.527897 (E_RNA)
where:
Base-Base interactions energy: -823.794
where: short stacking energy: -346.311
Base-Backbone interact. energy: -0.905
local terms energy: -423.829101
where:
bonds (distance) C4'-P energy: -70.555
bonds (distance) P-C4' energy: -83.220
flat angles C4'-P-C4' energy: -86.273
flat angles P-C4'-P energy: -60.905
tors. eta vs tors. theta energy: -122.875
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: 3, replica: 7
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1207.982216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.982216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.516576 (E_RNA)
where:
Base-Base interactions energy: -803.393
where: short stacking energy: -335.133
Base-Backbone interact. energy: 1.965
local terms energy: -413.088597
where:
bonds (distance) C4'-P energy: -84.974
bonds (distance) P-C4' energy: -68.449
flat angles C4'-P-C4' energy: -81.980
flat angles P-C4'-P energy: -65.306
tors. eta vs tors. theta energy: -112.380
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1158.798448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.798448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.444329 (E_RNA)
where:
Base-Base interactions energy: -776.076
where: short stacking energy: -349.362
Base-Backbone interact. energy: -2.008
local terms energy: -382.359906
where:
bonds (distance) C4'-P energy: -60.610
bonds (distance) P-C4' energy: -71.718
flat angles C4'-P-C4' energy: -79.165
flat angles P-C4'-P energy: -59.847
tors. eta vs tors. theta energy: -111.019
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: 5, replica: 3
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1022.558695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.558695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.378901 (E_RNA)
where:
Base-Base interactions energy: -667.585
where: short stacking energy: -278.831
Base-Backbone interact. energy: 0.087
local terms energy: -361.880593
where:
bonds (distance) C4'-P energy: -68.705
bonds (distance) P-C4' energy: -68.541
flat angles C4'-P-C4' energy: -81.813
flat angles P-C4'-P energy: -54.083
tors. eta vs tors. theta energy: -88.739
Dist. restrs. and SS energy: 6.820 (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: 5
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -1063.898171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.898171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.228444 (E_RNA)
where:
Base-Base interactions energy: -685.055
where: short stacking energy: -278.225
Base-Backbone interact. energy: -0.476
local terms energy: -380.697499
where:
bonds (distance) C4'-P energy: -66.389
bonds (distance) P-C4' energy: -78.936
flat angles C4'-P-C4' energy: -78.046
flat angles P-C4'-P energy: -60.405
tors. eta vs tors. theta energy: -96.921
Dist. restrs. and SS energy: 2.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -953.062666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.062666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.925000 (E_RNA)
where:
Base-Base interactions energy: -633.556
where: short stacking energy: -238.459
Base-Backbone interact. energy: -2.188
local terms energy: -323.181609
where:
bonds (distance) C4'-P energy: -72.273
bonds (distance) P-C4' energy: -79.431
flat angles C4'-P-C4' energy: -58.398
flat angles P-C4'-P energy: -49.963
tors. eta vs tors. theta energy: -63.117
Dist. restrs. and SS energy: 5.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -918.087914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.087914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.886090 (E_RNA)
where:
Base-Base interactions energy: -617.557
where: short stacking energy: -257.353
Base-Backbone interact. energy: 1.769
local terms energy: -313.098604
where:
bonds (distance) C4'-P energy: -64.463
bonds (distance) P-C4' energy: -62.990
flat angles C4'-P-C4' energy: -68.350
flat angles P-C4'-P energy: -38.715
tors. eta vs tors. theta energy: -78.580
Dist. restrs. and SS energy: 10.798 (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: 10
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -820.004154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.004154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.709708 (E_RNA)
where:
Base-Base interactions energy: -520.146
where: short stacking energy: -212.980
Base-Backbone interact. energy: -1.187
local terms energy: -308.376431
where:
bonds (distance) C4'-P energy: -78.270
bonds (distance) P-C4' energy: -61.886
flat angles C4'-P-C4' energy: -68.220
flat angles P-C4'-P energy: -39.654
tors. eta vs tors. theta energy: -60.346
Dist. restrs. and SS energy: 9.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -818.729977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.729977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.395522 (E_RNA)
where:
Base-Base interactions energy: -527.707
where: short stacking energy: -216.520
Base-Backbone interact. energy: -1.021
local terms energy: -297.667434
where:
bonds (distance) C4'-P energy: -54.308
bonds (distance) P-C4' energy: -64.955
flat angles C4'-P-C4' energy: -63.554
flat angles P-C4'-P energy: -48.837
tors. eta vs tors. theta energy: -66.013
Dist. restrs. and SS energy: 7.666 (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: 9
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1296.241356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.241356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.633119 (E_RNA)
where:
Base-Base interactions energy: -867.199
where: short stacking energy: -378.390
Base-Backbone interact. energy: 2.995
local terms energy: -432.429108
where:
bonds (distance) C4'-P energy: -82.304
bonds (distance) P-C4' energy: -73.617
flat angles C4'-P-C4' energy: -95.853
flat angles P-C4'-P energy: -52.302
tors. eta vs tors. theta energy: -128.354
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: 1
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -1260.730379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.730379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.362263 (E_RNA)
where:
Base-Base interactions energy: -837.029
where: short stacking energy: -349.699
Base-Backbone interact. energy: -0.359
local terms energy: -424.973735
where:
bonds (distance) C4'-P energy: -79.075
bonds (distance) P-C4' energy: -78.010
flat angles C4'-P-C4' energy: -89.888
flat angles P-C4'-P energy: -54.193
tors. eta vs tors. theta energy: -123.808
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1209.412053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.412053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.308958 (E_RNA)
where:
Base-Base interactions energy: -818.473
where: short stacking energy: -354.678
Base-Backbone interact. energy: 0.506
local terms energy: -402.342086
where:
bonds (distance) C4'-P energy: -62.236
bonds (distance) P-C4' energy: -80.373
flat angles C4'-P-C4' energy: -84.939
flat angles P-C4'-P energy: -59.232
tors. eta vs tors. theta energy: -115.562
Dist. restrs. and SS energy: 10.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1126.201047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.201047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.129186 (E_RNA)
where:
Base-Base interactions energy: -724.901
where: short stacking energy: -311.247
Base-Backbone interact. energy: 1.333
local terms energy: -403.560846
where:
bonds (distance) C4'-P energy: -77.699
bonds (distance) P-C4' energy: -77.736
flat angles C4'-P-C4' energy: -88.226
flat angles P-C4'-P energy: -47.375
tors. eta vs tors. theta energy: -112.524
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: 5, replica: 3
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1071.099203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.099203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.084192 (E_RNA)
where:
Base-Base interactions energy: -729.585
where: short stacking energy: -283.477
Base-Backbone interact. energy: 1.667
local terms energy: -350.166227
where:
bonds (distance) C4'-P energy: -65.016
bonds (distance) P-C4' energy: -67.866
flat angles C4'-P-C4' energy: -70.492
flat angles P-C4'-P energy: -56.964
tors. eta vs tors. theta energy: -89.829
Dist. restrs. and SS energy: 6.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -1031.850605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.850605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.836813 (E_RNA)
where:
Base-Base interactions energy: -681.586
where: short stacking energy: -298.402
Base-Backbone interact. energy: 0.405
local terms energy: -352.656401
where:
bonds (distance) C4'-P energy: -61.798
bonds (distance) P-C4' energy: -62.859
flat angles C4'-P-C4' energy: -78.019
flat angles P-C4'-P energy: -42.766
tors. eta vs tors. theta energy: -107.214
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: 7, replica: 4
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -972.562085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.562085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.227149 (E_RNA)
where:
Base-Base interactions energy: -670.393
where: short stacking energy: -253.769
Base-Backbone interact. energy: 3.711
local terms energy: -311.545852
where:
bonds (distance) C4'-P energy: -54.982
bonds (distance) P-C4' energy: -64.806
flat angles C4'-P-C4' energy: -81.125
flat angles P-C4'-P energy: -38.140
tors. eta vs tors. theta energy: -72.493
Dist. restrs. and SS energy: 5.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -914.070357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.070357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.806429 (E_RNA)
where:
Base-Base interactions energy: -580.727
where: short stacking energy: -248.413
Base-Backbone interact. energy: 0.445
local terms energy: -340.523521
where:
bonds (distance) C4'-P energy: -74.570
bonds (distance) P-C4' energy: -65.331
flat angles C4'-P-C4' energy: -77.664
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -76.626
Dist. restrs. and SS energy: 6.736 (S_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: 81
Temperature: 1.300000
Total energy: -845.157126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.157126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.768479 (E_RNA)
where:
Base-Base interactions energy: -547.559
where: short stacking energy: -212.462
Base-Backbone interact. energy: -2.046
local terms energy: -306.163145
where:
bonds (distance) C4'-P energy: -65.567
bonds (distance) P-C4' energy: -67.447
flat angles C4'-P-C4' energy: -70.753
flat angles P-C4'-P energy: -40.338
tors. eta vs tors. theta energy: -62.058
Dist. restrs. and SS energy: 10.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -856.289052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.289052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.946470 (E_RNA)
where:
Base-Base interactions energy: -556.725
where: short stacking energy: -210.948
Base-Backbone interact. energy: -0.585
local terms energy: -300.636131
where:
bonds (distance) C4'-P energy: -54.835
bonds (distance) P-C4' energy: -58.601
flat angles C4'-P-C4' energy: -63.108
flat angles P-C4'-P energy: -46.315
tors. eta vs tors. theta energy: -77.776
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1306.903152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.903152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.989607 (E_RNA)
where:
Base-Base interactions energy: -895.644
where: short stacking energy: -382.296
Base-Backbone interact. energy: 2.349
local terms energy: -414.694643
where:
bonds (distance) C4'-P energy: -71.961
bonds (distance) P-C4' energy: -81.985
flat angles C4'-P-C4' energy: -86.919
flat angles P-C4'-P energy: -49.749
tors. eta vs tors. theta energy: -124.081
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: 2, replica: 1
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1262.891144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.891144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.566479 (E_RNA)
where:
Base-Base interactions energy: -837.479
where: short stacking energy: -372.003
Base-Backbone interact. energy: -2.983
local terms energy: -425.105055
where:
bonds (distance) C4'-P energy: -69.726
bonds (distance) P-C4' energy: -77.973
flat angles C4'-P-C4' energy: -85.757
flat angles P-C4'-P energy: -62.910
tors. eta vs tors. theta energy: -128.739
Dist. restrs. and SS energy: 2.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -1189.156802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.156802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.481912 (E_RNA)
where:
Base-Base interactions energy: -789.758
where: short stacking energy: -340.154
Base-Backbone interact. energy: -1.067
local terms energy: -407.657130
where:
bonds (distance) C4'-P energy: -80.230
bonds (distance) P-C4' energy: -60.165
flat angles C4'-P-C4' energy: -90.802
flat angles P-C4'-P energy: -56.854
tors. eta vs tors. theta energy: -119.606
Dist. restrs. and SS energy: 9.325 (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: 2
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1139.714142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.714142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.847460 (E_RNA)
where:
Base-Base interactions energy: -742.666
where: short stacking energy: -318.926
Base-Backbone interact. energy: -2.417
local terms energy: -395.765161
where:
bonds (distance) C4'-P energy: -68.588
bonds (distance) P-C4' energy: -70.365
flat angles C4'-P-C4' energy: -84.039
flat angles P-C4'-P energy: -57.413
tors. eta vs tors. theta energy: -115.361
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: 82
Temperature: 1.100000
Total energy: -1076.833952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.833952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.930790 (E_RNA)
where:
Base-Base interactions energy: -726.694
where: short stacking energy: -276.954
Base-Backbone interact. energy: 2.509
local terms energy: -356.746510
where:
bonds (distance) C4'-P energy: -76.460
bonds (distance) P-C4' energy: -70.046
flat angles C4'-P-C4' energy: -77.051
flat angles P-C4'-P energy: -46.652
tors. eta vs tors. theta energy: -86.538
Dist. restrs. and SS energy: 4.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -1022.379237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.379237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.106550 (E_RNA)
where:
Base-Base interactions energy: -649.342
where: short stacking energy: -270.576
Base-Backbone interact. energy: -0.715
local terms energy: -376.049333
where:
bonds (distance) C4'-P energy: -71.581
bonds (distance) P-C4' energy: -84.156
flat angles C4'-P-C4' energy: -83.403
flat angles P-C4'-P energy: -50.501
tors. eta vs tors. theta energy: -86.408
Dist. restrs. and SS energy: 3.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -964.977147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.977147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.520887 (E_RNA)
where:
Base-Base interactions energy: -654.961
where: short stacking energy: -254.106
Base-Backbone interact. energy: 1.499
local terms energy: -315.058335
where:
bonds (distance) C4'-P energy: -65.068
bonds (distance) P-C4' energy: -64.935
flat angles C4'-P-C4' energy: -63.439
flat angles P-C4'-P energy: -43.219
tors. eta vs tors. theta energy: -78.398
Dist. restrs. and SS energy: 3.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -899.413702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.413702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.631700 (E_RNA)
where:
Base-Base interactions energy: -591.646
where: short stacking energy: -240.081
Base-Backbone interact. energy: 4.352
local terms energy: -319.337121
where:
bonds (distance) C4'-P energy: -59.597
bonds (distance) P-C4' energy: -63.849
flat angles C4'-P-C4' energy: -72.847
flat angles P-C4'-P energy: -46.563
tors. eta vs tors. theta energy: -76.481
Dist. restrs. and SS energy: 7.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -837.897402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.897402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.356784 (E_RNA)
where:
Base-Base interactions energy: -541.396
where: short stacking energy: -233.220
Base-Backbone interact. energy: 2.249
local terms energy: -304.209695
where:
bonds (distance) C4'-P energy: -54.461
bonds (distance) P-C4' energy: -69.776
flat angles C4'-P-C4' energy: -77.807
flat angles P-C4'-P energy: -38.659
tors. eta vs tors. theta energy: -63.508
Dist. restrs. and SS energy: 5.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -818.228672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.228672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.516234 (E_RNA)
where:
Base-Base interactions energy: -523.976
where: short stacking energy: -202.677
Base-Backbone interact. energy: -0.567
local terms energy: -299.973267
where:
bonds (distance) C4'-P energy: -56.386
bonds (distance) P-C4' energy: -80.443
flat angles C4'-P-C4' energy: -54.181
flat angles P-C4'-P energy: -39.123
tors. eta vs tors. theta energy: -69.841
Dist. restrs. and SS energy: 6.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1301.568682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.568682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.069738 (E_RNA)
where:
Base-Base interactions energy: -874.292
where: short stacking energy: -383.718
Base-Backbone interact. energy: 1.830
local terms energy: -429.607787
where:
bonds (distance) C4'-P energy: -70.092
bonds (distance) P-C4' energy: -82.369
flat angles C4'-P-C4' energy: -83.815
flat angles P-C4'-P energy: -63.357
tors. eta vs tors. theta energy: -129.974
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: 1
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1289.070481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.070481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.091718 (E_RNA)
where:
Base-Base interactions energy: -856.271
where: short stacking energy: -374.914
Base-Backbone interact. energy: -1.564
local terms energy: -433.256451
where:
bonds (distance) C4'-P energy: -73.923
bonds (distance) P-C4' energy: -77.208
flat angles C4'-P-C4' energy: -89.550
flat angles P-C4'-P energy: -60.365
tors. eta vs tors. theta energy: -132.210
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: 3, replica: 7
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1195.409401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.409401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.047669 (E_RNA)
where:
Base-Base interactions energy: -809.927
where: short stacking energy: -339.787
Base-Backbone interact. energy: -0.769
local terms energy: -393.352231
where:
bonds (distance) C4'-P energy: -72.852
bonds (distance) P-C4' energy: -65.540
flat angles C4'-P-C4' energy: -90.222
flat angles P-C4'-P energy: -63.733
tors. eta vs tors. theta energy: -101.006
Dist. restrs. and SS energy: 8.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -1111.521578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.521578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.666095 (E_RNA)
where:
Base-Base interactions energy: -725.341
where: short stacking energy: -312.492
Base-Backbone interact. energy: -1.300
local terms energy: -387.025196
where:
bonds (distance) C4'-P energy: -73.954
bonds (distance) P-C4' energy: -73.821
flat angles C4'-P-C4' energy: -73.805
flat angles P-C4'-P energy: -58.923
tors. eta vs tors. theta energy: -106.522
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1033.286880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.286880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.273337 (E_RNA)
where:
Base-Base interactions energy: -652.330
where: short stacking energy: -265.155
Base-Backbone interact. energy: -1.854
local terms energy: -387.088935
where:
bonds (distance) C4'-P energy: -86.434
bonds (distance) P-C4' energy: -81.005
flat angles C4'-P-C4' energy: -71.673
flat angles P-C4'-P energy: -55.165
tors. eta vs tors. theta energy: -92.812
Dist. restrs. and SS energy: 7.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -1047.667876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.667876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.305468 (E_RNA)
where:
Base-Base interactions energy: -699.224
where: short stacking energy: -292.298
Base-Backbone interact. energy: -1.706
local terms energy: -351.374617
where:
bonds (distance) C4'-P energy: -68.420
bonds (distance) P-C4' energy: -63.578
flat angles C4'-P-C4' energy: -67.126
flat angles P-C4'-P energy: -46.336
tors. eta vs tors. theta energy: -105.915
Dist. restrs. and SS energy: 4.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -925.469120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.469120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.310043 (E_RNA)
where:
Base-Base interactions energy: -592.787
where: short stacking energy: -233.685
Base-Backbone interact. energy: 4.423
local terms energy: -340.945484
where:
bonds (distance) C4'-P energy: -75.431
bonds (distance) P-C4' energy: -67.628
flat angles C4'-P-C4' energy: -70.541
flat angles P-C4'-P energy: -55.993
tors. eta vs tors. theta energy: -71.352
Dist. restrs. and SS energy: 3.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -833.836071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.836071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.071170 (E_RNA)
where:
Base-Base interactions energy: -545.477
where: short stacking energy: -237.192
Base-Backbone interact. energy: -0.366
local terms energy: -293.227974
where:
bonds (distance) C4'-P energy: -61.149
bonds (distance) P-C4' energy: -57.454
flat angles C4'-P-C4' energy: -54.520
flat angles P-C4'-P energy: -50.481
tors. eta vs tors. theta energy: -69.624
Dist. restrs. and SS energy: 5.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -857.817678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.817678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.987826 (E_RNA)
where:
Base-Base interactions energy: -565.000
where: short stacking energy: -242.019
Base-Backbone interact. energy: 2.827
local terms energy: -302.814136
where:
bonds (distance) C4'-P energy: -60.792
bonds (distance) P-C4' energy: -59.120
flat angles C4'-P-C4' energy: -69.287
flat angles P-C4'-P energy: -40.049
tors. eta vs tors. theta energy: -73.566
Dist. restrs. and SS energy: 7.170 (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: 83
Temperature: 1.350000
Total energy: -776.028818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.028818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.703717 (E_RNA)
where:
Base-Base interactions energy: -513.815
where: short stacking energy: -188.710
Base-Backbone interact. energy: 2.435
local terms energy: -266.324230
where:
bonds (distance) C4'-P energy: -62.152
bonds (distance) P-C4' energy: -47.419
flat angles C4'-P-C4' energy: -47.235
flat angles P-C4'-P energy: -42.433
tors. eta vs tors. theta energy: -67.085
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1302.055044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.055044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.332032 (E_RNA)
where:
Base-Base interactions energy: -868.786
where: short stacking energy: -375.311
Base-Backbone interact. energy: 1.870
local terms energy: -436.416131
where:
bonds (distance) C4'-P energy: -70.837
bonds (distance) P-C4' energy: -73.982
flat angles C4'-P-C4' energy: -100.851
flat angles P-C4'-P energy: -64.132
tors. eta vs tors. theta energy: -126.613
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: 2, replica: 1
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1274.538106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.538106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.997489 (E_RNA)
where:
Base-Base interactions energy: -849.673
where: short stacking energy: -354.010
Base-Backbone interact. energy: 1.961
local terms energy: -427.285207
where:
bonds (distance) C4'-P energy: -72.920
bonds (distance) P-C4' energy: -78.997
flat angles C4'-P-C4' energy: -89.228
flat angles P-C4'-P energy: -57.905
tors. eta vs tors. theta energy: -128.235
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1195.173167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.173167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.645004 (E_RNA)
where:
Base-Base interactions energy: -817.770
where: short stacking energy: -328.035
Base-Backbone interact. energy: -1.122
local terms energy: -385.752726
where:
bonds (distance) C4'-P energy: -59.426
bonds (distance) P-C4' energy: -74.740
flat angles C4'-P-C4' energy: -75.984
flat angles P-C4'-P energy: -68.238
tors. eta vs tors. theta energy: -107.365
Dist. restrs. and SS energy: 9.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1101.260961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.260961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.270014 (E_RNA)
where:
Base-Base interactions energy: -714.066
where: short stacking energy: -298.102
Base-Backbone interact. energy: -0.613
local terms energy: -388.590468
where:
bonds (distance) C4'-P energy: -72.499
bonds (distance) P-C4' energy: -70.658
flat angles C4'-P-C4' energy: -72.443
flat angles P-C4'-P energy: -65.948
tors. eta vs tors. theta energy: -107.043
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: 5, replica: 5
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1087.645478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.645478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.434088 (E_RNA)
where:
Base-Base interactions energy: -725.812
where: short stacking energy: -295.019
Base-Backbone interact. energy: -1.055
local terms energy: -368.567245
where:
bonds (distance) C4'-P energy: -65.795
bonds (distance) P-C4' energy: -72.259
flat angles C4'-P-C4' energy: -83.053
flat angles P-C4'-P energy: -55.594
tors. eta vs tors. theta energy: -91.866
Dist. restrs. and SS energy: 7.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -999.563651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.563651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.639316 (E_RNA)
where:
Base-Base interactions energy: -649.114
where: short stacking energy: -272.876
Base-Backbone interact. energy: -0.928
local terms energy: -353.597932
where:
bonds (distance) C4'-P energy: -61.355
bonds (distance) P-C4' energy: -60.277
flat angles C4'-P-C4' energy: -88.117
flat angles P-C4'-P energy: -52.823
tors. eta vs tors. theta energy: -91.026
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: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -942.852183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.852183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.837264 (E_RNA)
where:
Base-Base interactions energy: -637.723
where: short stacking energy: -244.892
Base-Backbone interact. energy: 1.818
local terms energy: -318.931979
where:
bonds (distance) C4'-P energy: -57.185
bonds (distance) P-C4' energy: -62.712
flat angles C4'-P-C4' energy: -78.503
flat angles P-C4'-P energy: -53.207
tors. eta vs tors. theta energy: -67.325
Dist. restrs. and SS energy: 11.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -850.852661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.852661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.487742 (E_RNA)
where:
Base-Base interactions energy: -567.093
where: short stacking energy: -218.897
Base-Backbone interact. energy: -0.425
local terms energy: -289.969987
where:
bonds (distance) C4'-P energy: -62.239
bonds (distance) P-C4' energy: -66.946
flat angles C4'-P-C4' energy: -57.304
flat angles P-C4'-P energy: -41.828
tors. eta vs tors. theta energy: -61.653
Dist. restrs. and SS energy: 6.635 (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: 6
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -786.808812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.808812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.937622 (E_RNA)
where:
Base-Base interactions energy: -503.408
where: short stacking energy: -177.160
Base-Backbone interact. energy: 1.192
local terms energy: -292.722325
where:
bonds (distance) C4'-P energy: -64.037
bonds (distance) P-C4' energy: -54.184
flat angles C4'-P-C4' energy: -71.785
flat angles P-C4'-P energy: -56.730
tors. eta vs tors. theta energy: -45.986
Dist. restrs. and SS energy: 8.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -815.000041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.000041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.727514 (E_RNA)
where:
Base-Base interactions energy: -539.966
where: short stacking energy: -213.745
Base-Backbone interact. energy: 3.412
local terms energy: -287.173881
where:
bonds (distance) C4'-P energy: -50.918
bonds (distance) P-C4' energy: -73.355
flat angles C4'-P-C4' energy: -62.856
flat angles P-C4'-P energy: -35.195
tors. eta vs tors. theta energy: -64.850
Dist. restrs. and SS energy: 8.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1309.229132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.229132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.641797 (E_RNA)
where:
Base-Base interactions energy: -863.986
where: short stacking energy: -372.874
Base-Backbone interact. energy: -1.039
local terms energy: -444.616185
where:
bonds (distance) C4'-P energy: -81.030
bonds (distance) P-C4' energy: -79.490
flat angles C4'-P-C4' energy: -90.421
flat angles P-C4'-P energy: -58.808
tors. eta vs tors. theta energy: -134.868
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: 1
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1290.048251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.048251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.913288 (E_RNA)
where:
Base-Base interactions energy: -863.761
where: short stacking energy: -355.543
Base-Backbone interact. energy: 0.722
local terms energy: -427.874478
where:
bonds (distance) C4'-P energy: -74.055
bonds (distance) P-C4' energy: -73.627
flat angles C4'-P-C4' energy: -87.526
flat angles P-C4'-P energy: -63.234
tors. eta vs tors. theta energy: -129.432
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1178.343463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.343463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.790266 (E_RNA)
where:
Base-Base interactions energy: -775.722
where: short stacking energy: -313.837
Base-Backbone interact. energy: -1.120
local terms energy: -412.947834
where:
bonds (distance) C4'-P energy: -67.091
bonds (distance) P-C4' energy: -80.764
flat angles C4'-P-C4' energy: -89.853
flat angles P-C4'-P energy: -69.215
tors. eta vs tors. theta energy: -106.025
Dist. restrs. and SS energy: 11.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1115.478641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.478641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.296834 (E_RNA)
where:
Base-Base interactions energy: -739.258
where: short stacking energy: -322.768
Base-Backbone interact. energy: -0.359
local terms energy: -383.680107
where:
bonds (distance) C4'-P energy: -70.854
bonds (distance) P-C4' energy: -75.491
flat angles C4'-P-C4' energy: -79.362
flat angles P-C4'-P energy: -59.140
tors. eta vs tors. theta energy: -98.832
Dist. restrs. and SS energy: 7.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1084.129913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.129913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.483917 (E_RNA)
where:
Base-Base interactions energy: -716.050
where: short stacking energy: -291.813
Base-Backbone interact. energy: -1.358
local terms energy: -368.075368
where:
bonds (distance) C4'-P energy: -67.764
bonds (distance) P-C4' energy: -66.646
flat angles C4'-P-C4' energy: -78.203
flat angles P-C4'-P energy: -60.275
tors. eta vs tors. theta energy: -95.188
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: 6, replica: 3
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -1024.059385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.059385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.823093 (E_RNA)
where:
Base-Base interactions energy: -662.977
where: short stacking energy: -270.948
Base-Backbone interact. energy: 0.741
local terms energy: -365.586461
where:
bonds (distance) C4'-P energy: -76.215
bonds (distance) P-C4' energy: -69.763
flat angles C4'-P-C4' energy: -73.427
flat angles P-C4'-P energy: -56.051
tors. eta vs tors. theta energy: -90.130
Dist. restrs. and SS energy: 3.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -1024.212798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.212798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.225392 (E_RNA)
where:
Base-Base interactions energy: -673.260
where: short stacking energy: -265.384
Base-Backbone interact. energy: -0.315
local terms energy: -361.651135
where:
bonds (distance) C4'-P energy: -83.036
bonds (distance) P-C4' energy: -72.488
flat angles C4'-P-C4' energy: -69.261
flat angles P-C4'-P energy: -53.501
tors. eta vs tors. theta energy: -83.366
Dist. restrs. and SS energy: 11.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -851.210046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.210046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.393614 (E_RNA)
where:
Base-Base interactions energy: -550.105
where: short stacking energy: -232.706
Base-Backbone interact. energy: 0.197
local terms energy: -305.485684
where:
bonds (distance) C4'-P energy: -65.381
bonds (distance) P-C4' energy: -63.577
flat angles C4'-P-C4' energy: -72.057
flat angles P-C4'-P energy: -38.291
tors. eta vs tors. theta energy: -66.180
Dist. restrs. and SS energy: 4.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -795.836261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.836261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.047079 (E_RNA)
where:
Base-Base interactions energy: -547.662
where: short stacking energy: -224.389
Base-Backbone interact. energy: -1.158
local terms energy: -254.227306
where:
bonds (distance) C4'-P energy: -63.818
bonds (distance) P-C4' energy: -51.231
flat angles C4'-P-C4' energy: -54.658
flat angles P-C4'-P energy: -33.154
tors. eta vs tors. theta energy: -51.368
Dist. restrs. and SS energy: 7.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -792.544376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.544376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.386791 (E_RNA)
where:
Base-Base interactions energy: -507.445
where: short stacking energy: -202.022
Base-Backbone interact. energy: 2.773
local terms energy: -294.714643
where:
bonds (distance) C4'-P energy: -73.891
bonds (distance) P-C4' energy: -59.191
flat angles C4'-P-C4' energy: -51.874
flat angles P-C4'-P energy: -39.984
tors. eta vs tors. theta energy: -69.774
Dist. restrs. and SS energy: 6.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1318.427346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.427346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.373914 (E_RNA)
where:
Base-Base interactions energy: -871.432
where: short stacking energy: -369.912
Base-Backbone interact. energy: 0.754
local terms energy: -448.695804
where:
bonds (distance) C4'-P energy: -82.926
bonds (distance) P-C4' energy: -81.802
flat angles C4'-P-C4' energy: -94.452
flat angles P-C4'-P energy: -60.833
tors. eta vs tors. theta energy: -128.683
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: 2, replica: 9
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1264.732427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.732427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.816154 (E_RNA)
where:
Base-Base interactions energy: -839.896
where: short stacking energy: -376.504
Base-Backbone interact. energy: -0.617
local terms energy: -425.302648
where:
bonds (distance) C4'-P energy: -75.223
bonds (distance) P-C4' energy: -81.042
flat angles C4'-P-C4' energy: -81.957
flat angles P-C4'-P energy: -61.910
tors. eta vs tors. theta energy: -125.170
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: 3, replica: 7
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1202.737536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.737536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.982805 (E_RNA)
where:
Base-Base interactions energy: -812.157
where: short stacking energy: -333.651
Base-Backbone interact. energy: 0.317
local terms energy: -398.142692
where:
bonds (distance) C4'-P energy: -72.718
bonds (distance) P-C4' energy: -76.279
flat angles C4'-P-C4' energy: -78.383
flat angles P-C4'-P energy: -63.733
tors. eta vs tors. theta energy: -107.030
Dist. restrs. and SS energy: 7.245 (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: 5
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -1146.943369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.943369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.895011 (E_RNA)
where:
Base-Base interactions energy: -757.210
where: short stacking energy: -299.687
Base-Backbone interact. energy: -0.348
local terms energy: -392.337274
where:
bonds (distance) C4'-P energy: -84.239
bonds (distance) P-C4' energy: -67.624
flat angles C4'-P-C4' energy: -80.970
flat angles P-C4'-P energy: -49.593
tors. eta vs tors. theta energy: -109.912
Dist. restrs. and SS energy: 2.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -1084.082854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.082854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.971237 (E_RNA)
where:
Base-Base interactions energy: -689.110
where: short stacking energy: -297.978
Base-Backbone interact. energy: -1.921
local terms energy: -394.939686
where:
bonds (distance) C4'-P energy: -72.602
bonds (distance) P-C4' energy: -64.355
flat angles C4'-P-C4' energy: -87.265
flat angles P-C4'-P energy: -62.949
tors. eta vs tors. theta energy: -107.768
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: 6, replica: 3
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -1018.251556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.251556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.149569 (E_RNA)
where:
Base-Base interactions energy: -659.533
where: short stacking energy: -283.821
Base-Backbone interact. energy: 0.247
local terms energy: -363.862801
where:
bonds (distance) C4'-P energy: -62.400
bonds (distance) P-C4' energy: -73.292
flat angles C4'-P-C4' energy: -72.564
flat angles P-C4'-P energy: -58.417
tors. eta vs tors. theta energy: -97.190
Dist. restrs. and SS energy: 4.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -994.633383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.633383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.025650 (E_RNA)
where:
Base-Base interactions energy: -649.532
where: short stacking energy: -275.324
Base-Backbone interact. energy: -0.763
local terms energy: -353.730407
where:
bonds (distance) C4'-P energy: -73.612
bonds (distance) P-C4' energy: -67.828
flat angles C4'-P-C4' energy: -71.727
flat angles P-C4'-P energy: -50.169
tors. eta vs tors. theta energy: -90.395
Dist. restrs. and SS energy: 9.392 (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: 10
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -886.959727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.959727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.864007 (E_RNA)
where:
Base-Base interactions energy: -586.522
where: short stacking energy: -242.253
Base-Backbone interact. energy: 1.927
local terms energy: -304.268962
where:
bonds (distance) C4'-P energy: -59.421
bonds (distance) P-C4' energy: -73.524
flat angles C4'-P-C4' energy: -58.325
flat angles P-C4'-P energy: -42.562
tors. eta vs tors. theta energy: -70.437
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -851.305621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.305621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.396123 (E_RNA)
where:
Base-Base interactions energy: -540.905
where: short stacking energy: -215.941
Base-Backbone interact. energy: -1.491
local terms energy: -317.999832
where:
bonds (distance) C4'-P energy: -63.340
bonds (distance) P-C4' energy: -79.449
flat angles C4'-P-C4' energy: -56.127
flat angles P-C4'-P energy: -52.279
tors. eta vs tors. theta energy: -66.806
Dist. restrs. and SS energy: 9.091 (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: 4
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -721.637054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.637054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.766804 (E_RNA)
where:
Base-Base interactions energy: -454.241
where: short stacking energy: -194.756
Base-Backbone interact. energy: -0.529
local terms energy: -280.996426
where:
bonds (distance) C4'-P energy: -51.959
bonds (distance) P-C4' energy: -72.093
flat angles C4'-P-C4' energy: -69.202
flat angles P-C4'-P energy: -39.613
tors. eta vs tors. theta energy: -48.129
Dist. restrs. and SS energy: 14.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1329.844325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.844325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.435827 (E_RNA)
where:
Base-Base interactions energy: -889.085
where: short stacking energy: -386.309
Base-Backbone interact. energy: 0.920
local terms energy: -442.270202
where:
bonds (distance) C4'-P energy: -76.186
bonds (distance) P-C4' energy: -80.098
flat angles C4'-P-C4' energy: -84.618
flat angles P-C4'-P energy: -66.055
tors. eta vs tors. theta energy: -135.313
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: 2, replica: 9
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1250.469507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.469507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.563433 (E_RNA)
where:
Base-Base interactions energy: -830.871
where: short stacking energy: -353.782
Base-Backbone interact. energy: -2.225
local terms energy: -418.467140
where:
bonds (distance) C4'-P energy: -77.819
bonds (distance) P-C4' energy: -74.900
flat angles C4'-P-C4' energy: -80.793
flat angles P-C4'-P energy: -55.775
tors. eta vs tors. theta energy: -129.179
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: 3, replica: 7
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1173.526183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.526183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.857439 (E_RNA)
where:
Base-Base interactions energy: -783.883
where: short stacking energy: -327.714
Base-Backbone interact. energy: -2.159
local terms energy: -393.814983
where:
bonds (distance) C4'-P energy: -73.877
bonds (distance) P-C4' energy: -67.546
flat angles C4'-P-C4' energy: -85.833
flat angles P-C4'-P energy: -51.395
tors. eta vs tors. theta energy: -115.164
Dist. restrs. and SS energy: 6.331 (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: 5
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -1162.559403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.559403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.816286 (E_RNA)
where:
Base-Base interactions energy: -741.542
where: short stacking energy: -306.485
Base-Backbone interact. energy: 1.716
local terms energy: -424.989732
where:
bonds (distance) C4'-P energy: -75.218
bonds (distance) P-C4' energy: -83.469
flat angles C4'-P-C4' energy: -93.094
flat angles P-C4'-P energy: -61.853
tors. eta vs tors. theta energy: -111.355
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -1096.008398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.008398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.841237 (E_RNA)
where:
Base-Base interactions energy: -713.511
where: short stacking energy: -301.299
Base-Backbone interact. energy: -1.814
local terms energy: -382.516390
where:
bonds (distance) C4'-P energy: -77.969
bonds (distance) P-C4' energy: -74.644
flat angles C4'-P-C4' energy: -82.258
flat angles P-C4'-P energy: -48.673
tors. eta vs tors. theta energy: -98.972
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -1028.045476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.045476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.154065 (E_RNA)
where:
Base-Base interactions energy: -682.741
where: short stacking energy: -274.614
Base-Backbone interact. energy: -0.402
local terms energy: -349.011170
where:
bonds (distance) C4'-P energy: -54.913
bonds (distance) P-C4' energy: -69.599
flat angles C4'-P-C4' energy: -70.893
flat angles P-C4'-P energy: -60.572
tors. eta vs tors. theta energy: -93.034
Dist. restrs. and SS energy: 4.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -958.518546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.518546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.682554 (E_RNA)
where:
Base-Base interactions energy: -634.621
where: short stacking energy: -258.338
Base-Backbone interact. energy: 0.401
local terms energy: -327.463487
where:
bonds (distance) C4'-P energy: -80.179
bonds (distance) P-C4' energy: -41.987
flat angles C4'-P-C4' energy: -71.867
flat angles P-C4'-P energy: -49.200
tors. eta vs tors. theta energy: -84.230
Dist. restrs. and SS energy: 3.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -877.318091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.318091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.557584 (E_RNA)
where:
Base-Base interactions energy: -555.717
where: short stacking energy: -231.236
Base-Backbone interact. energy: -0.760
local terms energy: -323.080611
where:
bonds (distance) C4'-P energy: -66.348
bonds (distance) P-C4' energy: -76.011
flat angles C4'-P-C4' energy: -73.179
flat angles P-C4'-P energy: -39.758
tors. eta vs tors. theta energy: -67.784
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -804.876919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.876919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.044938 (E_RNA)
where:
Base-Base interactions energy: -514.173
where: short stacking energy: -208.089
Base-Backbone interact. energy: -0.484
local terms energy: -299.387669
where:
bonds (distance) C4'-P energy: -55.390
bonds (distance) P-C4' energy: -63.513
flat angles C4'-P-C4' energy: -68.759
flat angles P-C4'-P energy: -48.238
tors. eta vs tors. theta energy: -63.487
Dist. restrs. and SS energy: 9.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -786.851174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.851174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.621464 (E_RNA)
where:
Base-Base interactions energy: -504.800
where: short stacking energy: -202.915
Base-Backbone interact. energy: -0.415
local terms energy: -286.406097
where:
bonds (distance) C4'-P energy: -58.827
bonds (distance) P-C4' energy: -51.205
flat angles C4'-P-C4' energy: -70.564
flat angles P-C4'-P energy: -38.645
tors. eta vs tors. theta energy: -67.166
Dist. restrs. and SS energy: 4.770 (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: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1311.900913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.900913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.225588 (E_RNA)
where:
Base-Base interactions energy: -900.293
where: short stacking energy: -389.604
Base-Backbone interact. energy: -1.335
local terms energy: -411.597209
where:
bonds (distance) C4'-P energy: -56.847
bonds (distance) P-C4' energy: -78.526
flat angles C4'-P-C4' energy: -90.159
flat angles P-C4'-P energy: -57.444
tors. eta vs tors. theta energy: -128.621
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1242.003125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.003125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.349556 (E_RNA)
where:
Base-Base interactions energy: -832.705
where: short stacking energy: -357.610
Base-Backbone interact. energy: -1.746
local terms energy: -409.898924
where:
bonds (distance) C4'-P energy: -75.689
bonds (distance) P-C4' energy: -83.275
flat angles C4'-P-C4' energy: -83.319
flat angles P-C4'-P energy: -53.807
tors. eta vs tors. theta energy: -113.808
Dist. restrs. and SS energy: 2.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1174.000017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.000017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.555327 (E_RNA)
where:
Base-Base interactions energy: -795.060
where: short stacking energy: -346.239
Base-Backbone interact. energy: -1.542
local terms energy: -387.952472
where:
bonds (distance) C4'-P energy: -63.466
bonds (distance) P-C4' energy: -68.136
flat angles C4'-P-C4' energy: -87.082
flat angles P-C4'-P energy: -54.317
tors. eta vs tors. theta energy: -114.952
Dist. restrs. and SS energy: 10.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -1165.073558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.073558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.339137 (E_RNA)
where:
Base-Base interactions energy: -767.528
where: short stacking energy: -310.147
Base-Backbone interact. energy: -0.723
local terms energy: -400.087376
where:
bonds (distance) C4'-P energy: -65.687
bonds (distance) P-C4' energy: -77.153
flat angles C4'-P-C4' energy: -88.261
flat angles P-C4'-P energy: -57.260
tors. eta vs tors. theta energy: -111.725
Dist. restrs. and SS energy: 3.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -1027.549748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.549748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.868319 (E_RNA)
where:
Base-Base interactions energy: -653.758
where: short stacking energy: -260.970
Base-Backbone interact. energy: -1.101
local terms energy: -377.009401
where:
bonds (distance) C4'-P energy: -74.056
bonds (distance) P-C4' energy: -81.420
flat angles C4'-P-C4' energy: -86.781
flat angles P-C4'-P energy: -51.678
tors. eta vs tors. theta energy: -83.075
Dist. restrs. and SS energy: 4.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -1054.361956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.361956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.190374 (E_RNA)
where:
Base-Base interactions energy: -701.789
where: short stacking energy: -285.692
Base-Backbone interact. energy: -0.306
local terms energy: -354.094660
where:
bonds (distance) C4'-P energy: -59.761
bonds (distance) P-C4' energy: -72.223
flat angles C4'-P-C4' energy: -73.574
flat angles P-C4'-P energy: -51.061
tors. eta vs tors. theta energy: -97.476
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: 7, replica: 3
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -943.535381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.535381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.981308 (E_RNA)
where:
Base-Base interactions energy: -612.227
where: short stacking energy: -253.334
Base-Backbone interact. energy: -1.508
local terms energy: -335.246766
where:
bonds (distance) C4'-P energy: -69.065
bonds (distance) P-C4' energy: -66.700
flat angles C4'-P-C4' energy: -75.093
flat angles P-C4'-P energy: -40.516
tors. eta vs tors. theta energy: -83.873
Dist. restrs. and SS energy: 5.446 (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: 10
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -898.458383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.458383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.948032 (E_RNA)
where:
Base-Base interactions energy: -585.023
where: short stacking energy: -245.370
Base-Backbone interact. energy: -2.322
local terms energy: -316.602931
where:
bonds (distance) C4'-P energy: -70.157
bonds (distance) P-C4' energy: -47.943
flat angles C4'-P-C4' energy: -67.413
flat angles P-C4'-P energy: -53.751
tors. eta vs tors. theta energy: -77.339
Dist. restrs. and SS energy: 5.490 (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: 6
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -823.845013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.845013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.200819 (E_RNA)
where:
Base-Base interactions energy: -534.101
where: short stacking energy: -222.190
Base-Backbone interact. energy: -2.286
local terms energy: -296.813592
where:
bonds (distance) C4'-P energy: -59.000
bonds (distance) P-C4' energy: -67.792
flat angles C4'-P-C4' energy: -64.508
flat angles P-C4'-P energy: -39.315
tors. eta vs tors. theta energy: -66.198
Dist. restrs. and SS energy: 9.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -799.617919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.617919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.307523 (E_RNA)
where:
Base-Base interactions energy: -532.038
where: short stacking energy: -200.984
Base-Backbone interact. energy: 1.934
local terms energy: -282.203590
where:
bonds (distance) C4'-P energy: -56.597
bonds (distance) P-C4' energy: -58.812
flat angles C4'-P-C4' energy: -70.174
flat angles P-C4'-P energy: -41.082
tors. eta vs tors. theta energy: -55.539
Dist. restrs. and SS energy: 12.690 (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: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1298.221261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.221261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.160722 (E_RNA)
where:
Base-Base interactions energy: -859.092
where: short stacking energy: -374.931
Base-Backbone interact. energy: 0.131
local terms energy: -440.200073
where:
bonds (distance) C4'-P energy: -84.725
bonds (distance) P-C4' energy: -70.827
flat angles C4'-P-C4' energy: -88.225
flat angles P-C4'-P energy: -63.045
tors. eta vs tors. theta energy: -133.377
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1267.441180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.441180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.284948 (E_RNA)
where:
Base-Base interactions energy: -849.521
where: short stacking energy: -359.525
Base-Backbone interact. energy: 3.247
local terms energy: -422.010489
where:
bonds (distance) C4'-P energy: -80.896
bonds (distance) P-C4' energy: -73.138
flat angles C4'-P-C4' energy: -88.198
flat angles P-C4'-P energy: -62.825
tors. eta vs tors. theta energy: -116.954
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: 3, replica: 7
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1174.054931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.054931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.534203 (E_RNA)
where:
Base-Base interactions energy: -798.105
where: short stacking energy: -329.872
Base-Backbone interact. energy: -1.489
local terms energy: -380.940576
where:
bonds (distance) C4'-P energy: -68.369
bonds (distance) P-C4' energy: -69.301
flat angles C4'-P-C4' energy: -88.927
flat angles P-C4'-P energy: -43.822
tors. eta vs tors. theta energy: -110.521
Dist. restrs. and SS energy: 6.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -1149.364678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.364678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.179896 (E_RNA)
where:
Base-Base interactions energy: -780.830
where: short stacking energy: -336.390
Base-Backbone interact. energy: -0.559
local terms energy: -371.790685
where:
bonds (distance) C4'-P energy: -52.608
bonds (distance) P-C4' energy: -69.613
flat angles C4'-P-C4' energy: -80.712
flat angles P-C4'-P energy: -52.491
tors. eta vs tors. theta energy: -116.367
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: 5, replica: 8
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -1052.503421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.503421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.753458 (E_RNA)
where:
Base-Base interactions energy: -700.229
where: short stacking energy: -285.785
Base-Backbone interact. energy: -1.553
local terms energy: -355.971656
where:
bonds (distance) C4'-P energy: -71.883
bonds (distance) P-C4' energy: -56.536
flat angles C4'-P-C4' energy: -85.034
flat angles P-C4'-P energy: -47.514
tors. eta vs tors. theta energy: -95.005
Dist. restrs. and SS energy: 5.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -1070.797907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.797907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.745777 (E_RNA)
where:
Base-Base interactions energy: -695.379
where: short stacking energy: -272.700
Base-Backbone interact. energy: -1.270
local terms energy: -375.097155
where:
bonds (distance) C4'-P energy: -82.986
bonds (distance) P-C4' energy: -77.742
flat angles C4'-P-C4' energy: -77.613
flat angles P-C4'-P energy: -44.741
tors. eta vs tors. theta energy: -92.015
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: 3
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -973.208693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.208693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.547448 (E_RNA)
where:
Base-Base interactions energy: -648.166
where: short stacking energy: -255.951
Base-Backbone interact. energy: -0.485
local terms energy: -328.896813
where:
bonds (distance) C4'-P energy: -56.843
bonds (distance) P-C4' energy: -66.038
flat angles C4'-P-C4' energy: -77.331
flat angles P-C4'-P energy: -36.334
tors. eta vs tors. theta energy: -92.351
Dist. restrs. and SS energy: 4.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -892.977652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.977652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.732312 (E_RNA)
where:
Base-Base interactions energy: -584.203
where: short stacking energy: -243.797
Base-Backbone interact. energy: -0.834
local terms energy: -317.694545
where:
bonds (distance) C4'-P energy: -67.458
bonds (distance) P-C4' energy: -72.817
flat angles C4'-P-C4' energy: -64.459
flat angles P-C4'-P energy: -40.857
tors. eta vs tors. theta energy: -72.104
Dist. restrs. and SS energy: 9.755 (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: 10
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -877.791959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.791959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.095712 (E_RNA)
where:
Base-Base interactions energy: -565.383
where: short stacking energy: -254.382
Base-Backbone interact. energy: 2.486
local terms energy: -321.198823
where:
bonds (distance) C4'-P energy: -60.885
bonds (distance) P-C4' energy: -64.469
flat angles C4'-P-C4' energy: -77.238
flat angles P-C4'-P energy: -40.299
tors. eta vs tors. theta energy: -78.307
Dist. restrs. and SS energy: 6.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -832.425451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.425451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.743911 (E_RNA)
where:
Base-Base interactions energy: -535.047
where: short stacking energy: -218.172
Base-Backbone interact. energy: -1.385
local terms energy: -299.312331
where:
bonds (distance) C4'-P energy: -69.005
bonds (distance) P-C4' energy: -58.393
flat angles C4'-P-C4' energy: -74.352
flat angles P-C4'-P energy: -31.587
tors. eta vs tors. theta energy: -65.975
Dist. restrs. and SS energy: 3.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1294.705753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.705753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.876737 (E_RNA)
where:
Base-Base interactions energy: -873.801
where: short stacking energy: -367.715
Base-Backbone interact. energy: -1.644
local terms energy: -420.432412
where:
bonds (distance) C4'-P energy: -77.188
bonds (distance) P-C4' energy: -71.463
flat angles C4'-P-C4' energy: -84.651
flat angles P-C4'-P energy: -62.025
tors. eta vs tors. theta energy: -125.105
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: 2, replica: 1
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1309.998109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.998109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.465596 (E_RNA)
where:
Base-Base interactions energy: -884.207
where: short stacking energy: -377.106
Base-Backbone interact. energy: -0.149
local terms energy: -429.109606
where:
bonds (distance) C4'-P energy: -80.854
bonds (distance) P-C4' energy: -80.087
flat angles C4'-P-C4' energy: -84.877
flat angles P-C4'-P energy: -56.811
tors. eta vs tors. theta energy: -126.481
Dist. restrs. and SS energy: 3.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1194.913889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.913889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.558373 (E_RNA)
where:
Base-Base interactions energy: -799.557
where: short stacking energy: -338.200
Base-Backbone interact. energy: -0.203
local terms energy: -397.798370
where:
bonds (distance) C4'-P energy: -74.863
bonds (distance) P-C4' energy: -72.514
flat angles C4'-P-C4' energy: -77.944
flat angles P-C4'-P energy: -55.798
tors. eta vs tors. theta energy: -116.679
Dist. restrs. and SS energy: 2.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -1148.677100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.677100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.491920 (E_RNA)
where:
Base-Base interactions energy: -743.507
where: short stacking energy: -309.426
Base-Backbone interact. energy: -2.180
local terms energy: -410.804549
where:
bonds (distance) C4'-P energy: -82.880
bonds (distance) P-C4' energy: -70.561
flat angles C4'-P-C4' energy: -88.996
flat angles P-C4'-P energy: -58.982
tors. eta vs tors. theta energy: -109.386
Dist. restrs. and SS energy: 7.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -1051.284877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.284877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.356194 (E_RNA)
where:
Base-Base interactions energy: -698.093
where: short stacking energy: -305.494
Base-Backbone interact. energy: -0.322
local terms energy: -353.941228
where:
bonds (distance) C4'-P energy: -73.500
bonds (distance) P-C4' energy: -67.095
flat angles C4'-P-C4' energy: -76.909
flat angles P-C4'-P energy: -41.025
tors. eta vs tors. theta energy: -95.413
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: 6, replica: 8
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -1024.684573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.684573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.895026 (E_RNA)
where:
Base-Base interactions energy: -684.145
where: short stacking energy: -264.322
Base-Backbone interact. energy: -1.693
local terms energy: -342.056779
where:
bonds (distance) C4'-P energy: -68.401
bonds (distance) P-C4' energy: -68.318
flat angles C4'-P-C4' energy: -74.466
flat angles P-C4'-P energy: -34.213
tors. eta vs tors. theta energy: -96.660
Dist. restrs. and SS energy: 3.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -951.646616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.646616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.295161 (E_RNA)
where:
Base-Base interactions energy: -619.174
where: short stacking energy: -257.531
Base-Backbone interact. energy: -0.222
local terms energy: -340.899037
where:
bonds (distance) C4'-P energy: -69.520
bonds (distance) P-C4' energy: -65.529
flat angles C4'-P-C4' energy: -79.545
flat angles P-C4'-P energy: -47.528
tors. eta vs tors. theta energy: -78.777
Dist. restrs. and SS energy: 8.649 (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: 3
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -924.983916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.983916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.449460 (E_RNA)
where:
Base-Base interactions energy: -633.140
where: short stacking energy: -246.188
Base-Backbone interact. energy: 1.757
local terms energy: -298.066454
where:
bonds (distance) C4'-P energy: -46.249
bonds (distance) P-C4' energy: -62.160
flat angles C4'-P-C4' energy: -68.030
flat angles P-C4'-P energy: -45.153
tors. eta vs tors. theta energy: -76.474
Dist. restrs. and SS energy: 4.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -826.204935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.204935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.008465 (E_RNA)
where:
Base-Base interactions energy: -516.158
where: short stacking energy: -197.211
Base-Backbone interact. energy: -0.159
local terms energy: -313.691089
where:
bonds (distance) C4'-P energy: -64.166
bonds (distance) P-C4' energy: -67.892
flat angles C4'-P-C4' energy: -67.844
flat angles P-C4'-P energy: -44.698
tors. eta vs tors. theta energy: -69.090
Dist. restrs. and SS energy: 3.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -845.807339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.807339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.204392 (E_RNA)
where:
Base-Base interactions energy: -541.858
where: short stacking energy: -238.278
Base-Backbone interact. energy: 0.835
local terms energy: -309.181368
where:
bonds (distance) C4'-P energy: -55.804
bonds (distance) P-C4' energy: -66.211
flat angles C4'-P-C4' energy: -63.070
flat angles P-C4'-P energy: -52.245
tors. eta vs tors. theta energy: -71.852
Dist. restrs. and SS energy: 4.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1304.284383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.284383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.108425 (E_RNA)
where:
Base-Base interactions energy: -866.600
where: short stacking energy: -385.745
Base-Backbone interact. energy: -0.306
local terms energy: -439.201523
where:
bonds (distance) C4'-P energy: -72.825
bonds (distance) P-C4' energy: -78.286
flat angles C4'-P-C4' energy: -96.434
flat angles P-C4'-P energy: -58.802
tors. eta vs tors. theta energy: -132.854
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1243.511015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.511015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.891926 (E_RNA)
where:
Base-Base interactions energy: -813.937
where: short stacking energy: -349.622
Base-Backbone interact. energy: -0.962
local terms energy: -430.992645
where:
bonds (distance) C4'-P energy: -73.644
bonds (distance) P-C4' energy: -76.522
flat angles C4'-P-C4' energy: -91.499
flat angles P-C4'-P energy: -60.086
tors. eta vs tors. theta energy: -129.242
Dist. restrs. and SS energy: 2.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -1173.991420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.991420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.476209 (E_RNA)
where:
Base-Base interactions energy: -792.843
where: short stacking energy: -343.446
Base-Backbone interact. energy: -0.360
local terms energy: -382.273363
where:
bonds (distance) C4'-P energy: -72.921
bonds (distance) P-C4' energy: -67.311
flat angles C4'-P-C4' energy: -72.671
flat angles P-C4'-P energy: -50.327
tors. eta vs tors. theta energy: -119.044
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1171.438049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.438049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.803668 (E_RNA)
where:
Base-Base interactions energy: -786.885
where: short stacking energy: -311.816
Base-Backbone interact. energy: 0.683
local terms energy: -393.601766
where:
bonds (distance) C4'-P energy: -76.316
bonds (distance) P-C4' energy: -64.836
flat angles C4'-P-C4' energy: -87.180
flat angles P-C4'-P energy: -55.904
tors. eta vs tors. theta energy: -109.365
Dist. restrs. and SS energy: 8.366 (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: 2
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -1086.758481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.758481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.235968 (E_RNA)
where:
Base-Base interactions energy: -717.983
where: short stacking energy: -295.652
Base-Backbone interact. energy: -0.505
local terms energy: -369.747914
where:
bonds (distance) C4'-P energy: -72.814
bonds (distance) P-C4' energy: -64.564
flat angles C4'-P-C4' energy: -77.120
flat angles P-C4'-P energy: -54.571
tors. eta vs tors. theta energy: -100.679
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -1003.701656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.701656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.132902 (E_RNA)
where:
Base-Base interactions energy: -643.065
where: short stacking energy: -273.980
Base-Backbone interact. energy: 1.771
local terms energy: -365.839337
where:
bonds (distance) C4'-P energy: -71.359
bonds (distance) P-C4' energy: -73.142
flat angles C4'-P-C4' energy: -72.288
flat angles P-C4'-P energy: -55.001
tors. eta vs tors. theta energy: -94.048
Dist. restrs. and SS energy: 3.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -941.319729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.319729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.382188 (E_RNA)
where:
Base-Base interactions energy: -580.000
where: short stacking energy: -238.951
Base-Backbone interact. energy: 1.488
local terms energy: -370.869368
where:
bonds (distance) C4'-P energy: -71.518
bonds (distance) P-C4' energy: -82.520
flat angles C4'-P-C4' energy: -85.110
flat angles P-C4'-P energy: -51.487
tors. eta vs tors. theta energy: -80.234
Dist. restrs. and SS energy: 8.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -831.431129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.431129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.165500 (E_RNA)
where:
Base-Base interactions energy: -544.429
where: short stacking energy: -226.690
Base-Backbone interact. energy: -0.332
local terms energy: -296.405059
where:
bonds (distance) C4'-P energy: -64.178
bonds (distance) P-C4' energy: -67.174
flat angles C4'-P-C4' energy: -72.985
flat angles P-C4'-P energy: -33.835
tors. eta vs tors. theta energy: -58.233
Dist. restrs. and SS energy: 9.734 (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: 3
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -890.305912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.305912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.531798 (E_RNA)
where:
Base-Base interactions energy: -564.644
where: short stacking energy: -223.080
Base-Backbone interact. energy: -0.465
local terms energy: -330.422668
where:
bonds (distance) C4'-P energy: -65.030
bonds (distance) P-C4' energy: -72.955
flat angles C4'-P-C4' energy: -71.279
flat angles P-C4'-P energy: -43.447
tors. eta vs tors. theta energy: -77.711
Dist. restrs. and SS energy: 5.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -827.460128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.460128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.156812 (E_RNA)
where:
Base-Base interactions energy: -548.269
where: short stacking energy: -222.605
Base-Backbone interact. energy: -0.211
local terms energy: -285.676020
where:
bonds (distance) C4'-P energy: -61.128
bonds (distance) P-C4' energy: -68.899
flat angles C4'-P-C4' energy: -61.852
flat angles P-C4'-P energy: -29.981
tors. eta vs tors. theta energy: -63.815
Dist. restrs. and SS energy: 6.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1288.051674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.051674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.994587 (E_RNA)
where:
Base-Base interactions energy: -855.138
where: short stacking energy: -373.115
Base-Backbone interact. energy: -1.032
local terms energy: -433.824281
where:
bonds (distance) C4'-P energy: -81.980
bonds (distance) P-C4' energy: -68.617
flat angles C4'-P-C4' energy: -92.083
flat angles P-C4'-P energy: -64.358
tors. eta vs tors. theta energy: -126.786
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1258.404584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.404584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.315604 (E_RNA)
where:
Base-Base interactions energy: -831.430
where: short stacking energy: -346.181
Base-Backbone interact. energy: -0.556
local terms energy: -429.330018
where:
bonds (distance) C4'-P energy: -80.340
bonds (distance) P-C4' energy: -87.867
flat angles C4'-P-C4' energy: -82.019
flat angles P-C4'-P energy: -61.949
tors. eta vs tors. theta energy: -117.155
Dist. restrs. and SS energy: 2.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -1199.260000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.260000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.826304 (E_RNA)
where:
Base-Base interactions energy: -793.446
where: short stacking energy: -330.296
Base-Backbone interact. energy: 2.125
local terms energy: -412.506054
where:
bonds (distance) C4'-P energy: -76.905
bonds (distance) P-C4' energy: -77.286
flat angles C4'-P-C4' energy: -85.977
flat angles P-C4'-P energy: -59.955
tors. eta vs tors. theta energy: -112.384
Dist. restrs. and SS energy: 4.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -1127.246293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.246293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.156404 (E_RNA)
where:
Base-Base interactions energy: -751.537
where: short stacking energy: -313.061
Base-Backbone interact. energy: -1.107
local terms energy: -383.512594
where:
bonds (distance) C4'-P energy: -69.387
bonds (distance) P-C4' energy: -76.672
flat angles C4'-P-C4' energy: -74.226
flat angles P-C4'-P energy: -60.659
tors. eta vs tors. theta energy: -102.568
Dist. restrs. and SS energy: 8.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1113.293841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.293841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.974929 (E_RNA)
where:
Base-Base interactions energy: -734.805
where: short stacking energy: -290.553
Base-Backbone interact. energy: 0.353
local terms energy: -380.523406
where:
bonds (distance) C4'-P energy: -68.820
bonds (distance) P-C4' energy: -75.586
flat angles C4'-P-C4' energy: -83.248
flat angles P-C4'-P energy: -56.343
tors. eta vs tors. theta energy: -96.527
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -978.366101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.366101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.635695 (E_RNA)
where:
Base-Base interactions energy: -635.283
where: short stacking energy: -274.542
Base-Backbone interact. energy: -0.962
local terms energy: -346.390219
where:
bonds (distance) C4'-P energy: -79.922
bonds (distance) P-C4' energy: -71.962
flat angles C4'-P-C4' energy: -64.541
flat angles P-C4'-P energy: -48.033
tors. eta vs tors. theta energy: -81.932
Dist. restrs. and SS energy: 4.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -950.672507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.672507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.386627 (E_RNA)
where:
Base-Base interactions energy: -604.827
where: short stacking energy: -243.455
Base-Backbone interact. energy: -0.754
local terms energy: -346.805562
where:
bonds (distance) C4'-P energy: -72.301
bonds (distance) P-C4' energy: -76.434
flat angles C4'-P-C4' energy: -64.169
flat angles P-C4'-P energy: -52.127
tors. eta vs tors. theta energy: -81.775
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -837.620028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.620028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.880531 (E_RNA)
where:
Base-Base interactions energy: -549.105
where: short stacking energy: -224.024
Base-Backbone interact. energy: -0.694
local terms energy: -294.081067
where:
bonds (distance) C4'-P energy: -53.294
bonds (distance) P-C4' energy: -77.167
flat angles C4'-P-C4' energy: -63.843
flat angles P-C4'-P energy: -34.968
tors. eta vs tors. theta energy: -64.809
Dist. restrs. and SS energy: 6.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -844.304691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.304691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.559807 (E_RNA)
where:
Base-Base interactions energy: -570.174
where: short stacking energy: -241.378
Base-Backbone interact. energy: 3.242
local terms energy: -287.628580
where:
bonds (distance) C4'-P energy: -60.632
bonds (distance) P-C4' energy: -63.663
flat angles C4'-P-C4' energy: -64.691
flat angles P-C4'-P energy: -29.784
tors. eta vs tors. theta energy: -68.858
Dist. restrs. and SS energy: 10.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -842.973092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.973092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.108557 (E_RNA)
where:
Base-Base interactions energy: -565.132
where: short stacking energy: -221.299
Base-Backbone interact. energy: -2.371
local terms energy: -282.605454
where:
bonds (distance) C4'-P energy: -49.740
bonds (distance) P-C4' energy: -65.259
flat angles C4'-P-C4' energy: -52.571
flat angles P-C4'-P energy: -57.083
tors. eta vs tors. theta energy: -57.952
Dist. restrs. and SS energy: 7.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1294.910588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.910588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.025360 (E_RNA)
where:
Base-Base interactions energy: -861.838
where: short stacking energy: -391.174
Base-Backbone interact. energy: -2.297
local terms energy: -431.891186
where:
bonds (distance) C4'-P energy: -69.212
bonds (distance) P-C4' energy: -82.183
flat angles C4'-P-C4' energy: -92.611
flat angles P-C4'-P energy: -59.915
tors. eta vs tors. theta energy: -127.971
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1287.033755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.033755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.159120 (E_RNA)
where:
Base-Base interactions energy: -841.570
where: short stacking energy: -343.497
Base-Backbone interact. energy: -1.519
local terms energy: -446.070624
where:
bonds (distance) C4'-P energy: -85.187
bonds (distance) P-C4' energy: -89.498
flat angles C4'-P-C4' energy: -94.367
flat angles P-C4'-P energy: -56.393
tors. eta vs tors. theta energy: -120.626
Dist. restrs. and SS energy: 2.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1172.592589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.592589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.506263 (E_RNA)
where:
Base-Base interactions energy: -776.438
where: short stacking energy: -331.343
Base-Backbone interact. energy: -1.327
local terms energy: -397.741497
where:
bonds (distance) C4'-P energy: -69.538
bonds (distance) P-C4' energy: -71.421
flat angles C4'-P-C4' energy: -86.663
flat angles P-C4'-P energy: -57.460
tors. eta vs tors. theta energy: -112.660
Dist. restrs. and SS energy: 2.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -1130.377546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.377546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.180847 (E_RNA)
where:
Base-Base interactions energy: -763.568
where: short stacking energy: -320.072
Base-Backbone interact. energy: 2.419
local terms energy: -375.031846
where:
bonds (distance) C4'-P energy: -70.119
bonds (distance) P-C4' energy: -71.119
flat angles C4'-P-C4' energy: -86.736
flat angles P-C4'-P energy: -48.761
tors. eta vs tors. theta energy: -98.297
Dist. restrs. and SS energy: 5.803 (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: 93
Temperature: 1.100000
Total energy: -1073.978232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.978232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.723139 (E_RNA)
where:
Base-Base interactions energy: -711.188
where: short stacking energy: -290.901
Base-Backbone interact. energy: -0.178
local terms energy: -364.356587
where:
bonds (distance) C4'-P energy: -74.051
bonds (distance) P-C4' energy: -65.681
flat angles C4'-P-C4' energy: -81.483
flat angles P-C4'-P energy: -58.757
tors. eta vs tors. theta energy: -84.385
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: 6, replica: 6
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -982.212152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.212152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.356717 (E_RNA)
where:
Base-Base interactions energy: -643.021
where: short stacking energy: -270.856
Base-Backbone interact. energy: 0.853
local terms energy: -345.188550
where:
bonds (distance) C4'-P energy: -62.073
bonds (distance) P-C4' energy: -58.177
flat angles C4'-P-C4' energy: -78.238
flat angles P-C4'-P energy: -55.117
tors. eta vs tors. theta energy: -91.584
Dist. restrs. and SS energy: 5.145 (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: 93
Temperature: 1.200000
Total energy: -937.684217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.684217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.971268 (E_RNA)
where:
Base-Base interactions energy: -599.217
where: short stacking energy: -259.267
Base-Backbone interact. energy: 1.653
local terms energy: -346.407000
where:
bonds (distance) C4'-P energy: -70.371
bonds (distance) P-C4' energy: -75.291
flat angles C4'-P-C4' energy: -72.745
flat angles P-C4'-P energy: -48.294
tors. eta vs tors. theta energy: -79.707
Dist. restrs. and SS energy: 6.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -882.445595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.445595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.441290 (E_RNA)
where:
Base-Base interactions energy: -575.459
where: short stacking energy: -226.041
Base-Backbone interact. energy: -1.848
local terms energy: -310.134157
where:
bonds (distance) C4'-P energy: -61.896
bonds (distance) P-C4' energy: -66.338
flat angles C4'-P-C4' energy: -70.845
flat angles P-C4'-P energy: -44.656
tors. eta vs tors. theta energy: -66.399
Dist. restrs. and SS energy: 4.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -861.859939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.859939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.824889 (E_RNA)
where:
Base-Base interactions energy: -555.232
where: short stacking energy: -225.205
Base-Backbone interact. energy: -1.410
local terms energy: -316.182692
where:
bonds (distance) C4'-P energy: -66.154
bonds (distance) P-C4' energy: -77.866
flat angles C4'-P-C4' energy: -71.287
flat angles P-C4'-P energy: -31.059
tors. eta vs tors. theta energy: -69.817
Dist. restrs. and SS energy: 10.965 (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: 4
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -806.465550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.465550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.507801 (E_RNA)
where:
Base-Base interactions energy: -520.703
where: short stacking energy: -213.511
Base-Backbone interact. energy: -0.872
local terms energy: -293.933327
where:
bonds (distance) C4'-P energy: -58.590
bonds (distance) P-C4' energy: -65.370
flat angles C4'-P-C4' energy: -59.833
flat angles P-C4'-P energy: -42.005
tors. eta vs tors. theta energy: -68.135
Dist. restrs. and SS energy: 9.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1278.832582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.832582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.606648 (E_RNA)
where:
Base-Base interactions energy: -862.814
where: short stacking energy: -384.122
Base-Backbone interact. energy: 1.190
local terms energy: -419.982717
where:
bonds (distance) C4'-P energy: -78.238
bonds (distance) P-C4' energy: -68.028
flat angles C4'-P-C4' energy: -88.566
flat angles P-C4'-P energy: -64.627
tors. eta vs tors. theta energy: -120.523
Dist. restrs. and SS energy: 2.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1279.836546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.836546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.499854 (E_RNA)
where:
Base-Base interactions energy: -830.283
where: short stacking energy: -352.677
Base-Backbone interact. energy: -1.710
local terms energy: -448.506317
where:
bonds (distance) C4'-P energy: -79.927
bonds (distance) P-C4' energy: -76.785
flat angles C4'-P-C4' energy: -94.702
flat angles P-C4'-P energy: -64.425
tors. eta vs tors. theta energy: -132.668
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: 3, replica: 5
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1180.000333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.000333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.868749 (E_RNA)
where:
Base-Base interactions energy: -783.445
where: short stacking energy: -324.368
Base-Backbone interact. energy: 0.496
local terms energy: -401.919464
where:
bonds (distance) C4'-P energy: -68.449
bonds (distance) P-C4' energy: -70.864
flat angles C4'-P-C4' energy: -92.885
flat angles P-C4'-P energy: -62.681
tors. eta vs tors. theta energy: -107.041
Dist. restrs. and SS energy: 4.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -1153.649766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.649766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.011738 (E_RNA)
where:
Base-Base interactions energy: -779.110
where: short stacking energy: -320.705
Base-Backbone interact. energy: -1.059
local terms energy: -382.843372
where:
bonds (distance) C4'-P energy: -80.582
bonds (distance) P-C4' energy: -72.225
flat angles C4'-P-C4' energy: -69.258
flat angles P-C4'-P energy: -61.052
tors. eta vs tors. theta energy: -99.726
Dist. restrs. and SS energy: 9.362 (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: 94
Temperature: 1.100000
Total energy: -1066.418301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.418301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.536914 (E_RNA)
where:
Base-Base interactions energy: -715.593
where: short stacking energy: -305.906
Base-Backbone interact. energy: -0.469
local terms energy: -351.475624
where:
bonds (distance) C4'-P energy: -54.556
bonds (distance) P-C4' energy: -68.497
flat angles C4'-P-C4' energy: -80.371
flat angles P-C4'-P energy: -47.610
tors. eta vs tors. theta energy: -100.442
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -967.184433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.184433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.555852 (E_RNA)
where:
Base-Base interactions energy: -643.370
where: short stacking energy: -259.594
Base-Backbone interact. energy: -1.082
local terms energy: -327.103542
where:
bonds (distance) C4'-P energy: -62.678
bonds (distance) P-C4' energy: -70.077
flat angles C4'-P-C4' energy: -70.719
flat angles P-C4'-P energy: -50.301
tors. eta vs tors. theta energy: -73.328
Dist. restrs. and SS energy: 4.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -927.333192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.333192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.655673 (E_RNA)
where:
Base-Base interactions energy: -614.588
where: short stacking energy: -249.574
Base-Backbone interact. energy: 3.998
local terms energy: -322.065861
where:
bonds (distance) C4'-P energy: -66.402
bonds (distance) P-C4' energy: -66.508
flat angles C4'-P-C4' energy: -72.108
flat angles P-C4'-P energy: -47.310
tors. eta vs tors. theta energy: -69.738
Dist. restrs. and SS energy: 5.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -839.660595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.660595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.546552 (E_RNA)
where:
Base-Base interactions energy: -527.920
where: short stacking energy: -216.589
Base-Backbone interact. energy: -0.736
local terms energy: -313.889816
where:
bonds (distance) C4'-P energy: -46.121
bonds (distance) P-C4' energy: -79.783
flat angles C4'-P-C4' energy: -67.598
flat angles P-C4'-P energy: -51.761
tors. eta vs tors. theta energy: -68.626
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -867.723406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.723406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.137158 (E_RNA)
where:
Base-Base interactions energy: -549.635
where: short stacking energy: -237.156
Base-Backbone interact. energy: -1.241
local terms energy: -321.260863
where:
bonds (distance) C4'-P energy: -59.273
bonds (distance) P-C4' energy: -61.460
flat angles C4'-P-C4' energy: -85.375
flat angles P-C4'-P energy: -36.036
tors. eta vs tors. theta energy: -79.116
Dist. restrs. and SS energy: 4.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -801.293975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.293975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.295272 (E_RNA)
where:
Base-Base interactions energy: -542.494
where: short stacking energy: -227.512
Base-Backbone interact. energy: -2.607
local terms energy: -263.194722
where:
bonds (distance) C4'-P energy: -51.975
bonds (distance) P-C4' energy: -65.417
flat angles C4'-P-C4' energy: -56.859
flat angles P-C4'-P energy: -26.133
tors. eta vs tors. theta energy: -62.811
Dist. restrs. and SS energy: 7.001 (S_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: 95
Temperature: 0.900000
Total energy: -1281.068275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.068275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.089394 (E_RNA)
where:
Base-Base interactions energy: -848.770
where: short stacking energy: -348.612
Base-Backbone interact. energy: -2.917
local terms energy: -430.401882
where:
bonds (distance) C4'-P energy: -80.939
bonds (distance) P-C4' energy: -80.850
flat angles C4'-P-C4' energy: -90.868
flat angles P-C4'-P energy: -59.573
tors. eta vs tors. theta energy: -118.172
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1263.821226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.821226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.532949 (E_RNA)
where:
Base-Base interactions energy: -854.464
where: short stacking energy: -356.055
Base-Backbone interact. energy: -0.939
local terms energy: -409.129715
where:
bonds (distance) C4'-P energy: -74.894
bonds (distance) P-C4' energy: -67.120
flat angles C4'-P-C4' energy: -84.103
flat angles P-C4'-P energy: -58.279
tors. eta vs tors. theta energy: -124.733
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1189.527130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.527130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.559890 (E_RNA)
where:
Base-Base interactions energy: -802.723
where: short stacking energy: -339.004
Base-Backbone interact. energy: 0.804
local terms energy: -389.641441
where:
bonds (distance) C4'-P energy: -65.443
bonds (distance) P-C4' energy: -78.889
flat angles C4'-P-C4' energy: -81.778
flat angles P-C4'-P energy: -47.748
tors. eta vs tors. theta energy: -115.783
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -1134.406079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.406079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.248022 (E_RNA)
where:
Base-Base interactions energy: -766.535
where: short stacking energy: -321.177
Base-Backbone interact. energy: 0.501
local terms energy: -379.213751
where:
bonds (distance) C4'-P energy: -70.300
bonds (distance) P-C4' energy: -67.159
flat angles C4'-P-C4' energy: -80.262
flat angles P-C4'-P energy: -53.849
tors. eta vs tors. theta energy: -107.643
Dist. restrs. and SS energy: 10.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1130.895108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.895108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.335857 (E_RNA)
where:
Base-Base interactions energy: -740.794
where: short stacking energy: -312.109
Base-Backbone interact. energy: -2.047
local terms energy: -388.494706
where:
bonds (distance) C4'-P energy: -77.416
bonds (distance) P-C4' energy: -75.111
flat angles C4'-P-C4' energy: -77.721
flat angles P-C4'-P energy: -48.275
tors. eta vs tors. theta energy: -109.972
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: 6, replica: 6
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -989.126022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.126022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.778272 (E_RNA)
where:
Base-Base interactions energy: -643.053
where: short stacking energy: -259.203
Base-Backbone interact. energy: 2.817
local terms energy: -352.541910
where:
bonds (distance) C4'-P energy: -71.089
bonds (distance) P-C4' energy: -68.726
flat angles C4'-P-C4' energy: -75.828
flat angles P-C4'-P energy: -53.770
tors. eta vs tors. theta energy: -83.129
Dist. restrs. and SS energy: 3.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -965.575030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.575030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.932233 (E_RNA)
where:
Base-Base interactions energy: -622.921
where: short stacking energy: -257.687
Base-Backbone interact. energy: -1.117
local terms energy: -347.893986
where:
bonds (distance) C4'-P energy: -53.756
bonds (distance) P-C4' energy: -72.471
flat angles C4'-P-C4' energy: -66.818
flat angles P-C4'-P energy: -56.178
tors. eta vs tors. theta energy: -98.671
Dist. restrs. and SS energy: 6.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -846.872172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.872172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.052654 (E_RNA)
where:
Base-Base interactions energy: -535.049
where: short stacking energy: -231.834
Base-Backbone interact. energy: -0.910
local terms energy: -319.094156
where:
bonds (distance) C4'-P energy: -58.649
bonds (distance) P-C4' energy: -67.700
flat angles C4'-P-C4' energy: -71.085
flat angles P-C4'-P energy: -52.129
tors. eta vs tors. theta energy: -69.531
Dist. restrs. and SS energy: 8.180 (S_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: 95
Temperature: 1.300000
Total energy: -821.262309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.262309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.763595 (E_RNA)
where:
Base-Base interactions energy: -529.679
where: short stacking energy: -230.660
Base-Backbone interact. energy: -1.459
local terms energy: -306.626022
where:
bonds (distance) C4'-P energy: -49.577
bonds (distance) P-C4' energy: -76.456
flat angles C4'-P-C4' energy: -66.546
flat angles P-C4'-P energy: -48.553
tors. eta vs tors. theta energy: -65.492
Dist. restrs. and SS energy: 16.501 (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: 4
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -832.692989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.692989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.377657 (E_RNA)
where:
Base-Base interactions energy: -534.981
where: short stacking energy: -207.382
Base-Backbone interact. energy: -2.713
local terms energy: -300.683658
where:
bonds (distance) C4'-P energy: -66.780
bonds (distance) P-C4' energy: -69.353
flat angles C4'-P-C4' energy: -59.392
flat angles P-C4'-P energy: -33.723
tors. eta vs tors. theta energy: -71.437
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: 1, replica: 1
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1288.232344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.232344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.032481 (E_RNA)
where:
Base-Base interactions energy: -865.011
where: short stacking energy: -362.025
Base-Backbone interact. energy: 0.418
local terms energy: -424.438890
where:
bonds (distance) C4'-P energy: -77.596
bonds (distance) P-C4' energy: -81.085
flat angles C4'-P-C4' energy: -87.148
flat angles P-C4'-P energy: -58.622
tors. eta vs tors. theta energy: -119.988
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: 96
Temperature: 0.950000
Total energy: -1242.439587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.439587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.990708 (E_RNA)
where:
Base-Base interactions energy: -843.596
where: short stacking energy: -355.663
Base-Backbone interact. energy: -0.543
local terms energy: -400.851778
where:
bonds (distance) C4'-P energy: -75.245
bonds (distance) P-C4' energy: -69.635
flat angles C4'-P-C4' energy: -77.622
flat angles P-C4'-P energy: -60.349
tors. eta vs tors. theta energy: -118.001
Dist. restrs. and SS energy: 2.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1214.475059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.475059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.819693 (E_RNA)
where:
Base-Base interactions energy: -819.809
where: short stacking energy: -339.094
Base-Backbone interact. energy: -1.278
local terms energy: -395.732825
where:
bonds (distance) C4'-P energy: -69.652
bonds (distance) P-C4' energy: -80.867
flat angles C4'-P-C4' energy: -81.935
flat angles P-C4'-P energy: -53.122
tors. eta vs tors. theta energy: -110.157
Dist. restrs. and SS energy: 2.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1086.009018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.009018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.713643 (E_RNA)
where:
Base-Base interactions energy: -740.077
where: short stacking energy: -312.899
Base-Backbone interact. energy: -0.202
local terms energy: -355.434645
where:
bonds (distance) C4'-P energy: -48.698
bonds (distance) P-C4' energy: -77.173
flat angles C4'-P-C4' energy: -72.510
flat angles P-C4'-P energy: -50.566
tors. eta vs tors. theta energy: -106.487
Dist. restrs. and SS energy: 9.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -1109.127390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.127390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.838072 (E_RNA)
where:
Base-Base interactions energy: -735.012
where: short stacking energy: -316.214
Base-Backbone interact. energy: -1.621
local terms energy: -373.205223
where:
bonds (distance) C4'-P energy: -66.173
bonds (distance) P-C4' energy: -81.484
flat angles C4'-P-C4' energy: -79.709
flat angles P-C4'-P energy: -40.884
tors. eta vs tors. theta energy: -104.955
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: 6, replica: 6
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -989.731890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.731890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.578578 (E_RNA)
where:
Base-Base interactions energy: -638.333
where: short stacking energy: -274.741
Base-Backbone interact. energy: -1.371
local terms energy: -354.874348
where:
bonds (distance) C4'-P energy: -57.902
bonds (distance) P-C4' energy: -73.199
flat angles C4'-P-C4' energy: -76.188
flat angles P-C4'-P energy: -52.379
tors. eta vs tors. theta energy: -95.206
Dist. restrs. and SS energy: 4.847 (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: 96
Temperature: 1.200000
Total energy: -1011.909381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.909381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.013167 (E_RNA)
where:
Base-Base interactions energy: -657.067
where: short stacking energy: -266.036
Base-Backbone interact. energy: -0.043
local terms energy: -359.903105
where:
bonds (distance) C4'-P energy: -83.748
bonds (distance) P-C4' energy: -64.588
flat angles C4'-P-C4' energy: -71.352
flat angles P-C4'-P energy: -45.967
tors. eta vs tors. theta energy: -94.248
Dist. restrs. and SS energy: 5.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -884.501181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.501181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.192452 (E_RNA)
where:
Base-Base interactions energy: -569.983
where: short stacking energy: -228.893
Base-Backbone interact. energy: -0.864
local terms energy: -317.346068
where:
bonds (distance) C4'-P energy: -67.768
bonds (distance) P-C4' energy: -62.457
flat angles C4'-P-C4' energy: -75.369
flat angles P-C4'-P energy: -43.796
tors. eta vs tors. theta energy: -67.955
Dist. restrs. and SS energy: 3.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -848.398327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.398327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.369166 (E_RNA)
where:
Base-Base interactions energy: -577.338
where: short stacking energy: -229.786
Base-Backbone interact. energy: 2.124
local terms energy: -280.155768
where:
bonds (distance) C4'-P energy: -56.523
bonds (distance) P-C4' energy: -57.598
flat angles C4'-P-C4' energy: -66.938
flat angles P-C4'-P energy: -33.388
tors. eta vs tors. theta energy: -65.708
Dist. restrs. and SS energy: 6.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -786.064239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.064239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.714790 (E_RNA)
where:
Base-Base interactions energy: -489.834
where: short stacking energy: -191.106
Base-Backbone interact. energy: -1.509
local terms energy: -303.372671
where:
bonds (distance) C4'-P energy: -68.822
bonds (distance) P-C4' energy: -63.290
flat angles C4'-P-C4' energy: -60.569
flat angles P-C4'-P energy: -50.868
tors. eta vs tors. theta energy: -59.824
Dist. restrs. and SS energy: 8.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1282.669093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.669093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.897887 (E_RNA)
where:
Base-Base interactions energy: -853.483
where: short stacking energy: -360.715
Base-Backbone interact. energy: -0.319
local terms energy: -430.096536
where:
bonds (distance) C4'-P energy: -70.750
bonds (distance) P-C4' energy: -75.846
flat angles C4'-P-C4' energy: -89.751
flat angles P-C4'-P energy: -67.938
tors. eta vs tors. theta energy: -125.813
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -1245.210348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.210348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.782595 (E_RNA)
where:
Base-Base interactions energy: -817.776
where: short stacking energy: -361.836
Base-Backbone interact. energy: -1.866
local terms energy: -427.140515
where:
bonds (distance) C4'-P energy: -79.020
bonds (distance) P-C4' energy: -84.053
flat angles C4'-P-C4' energy: -83.736
flat angles P-C4'-P energy: -58.572
tors. eta vs tors. theta energy: -121.760
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1221.827365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.827365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.743791 (E_RNA)
where:
Base-Base interactions energy: -818.531
where: short stacking energy: -341.450
Base-Backbone interact. energy: 0.584
local terms energy: -405.796512
where:
bonds (distance) C4'-P energy: -76.968
bonds (distance) P-C4' energy: -86.220
flat angles C4'-P-C4' energy: -76.033
flat angles P-C4'-P energy: -51.766
tors. eta vs tors. theta energy: -114.809
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -1108.493766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.493766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.166124 (E_RNA)
where:
Base-Base interactions energy: -721.080
where: short stacking energy: -288.570
Base-Backbone interact. energy: 0.093
local terms energy: -392.178397
where:
bonds (distance) C4'-P energy: -73.522
bonds (distance) P-C4' energy: -68.187
flat angles C4'-P-C4' energy: -93.988
flat angles P-C4'-P energy: -57.865
tors. eta vs tors. theta energy: -98.616
Dist. restrs. and SS energy: 4.672 (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: 2
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -1119.208845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.208845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.815009 (E_RNA)
where:
Base-Base interactions energy: -749.945
where: short stacking energy: -323.703
Base-Backbone interact. energy: 0.471
local terms energy: -371.341199
where:
bonds (distance) C4'-P energy: -71.682
bonds (distance) P-C4' energy: -80.267
flat angles C4'-P-C4' energy: -68.127
flat angles P-C4'-P energy: -56.460
tors. eta vs tors. theta energy: -94.805
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -1007.900365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.900365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.547619 (E_RNA)
where:
Base-Base interactions energy: -662.112
where: short stacking energy: -285.494
Base-Backbone interact. energy: -0.335
local terms energy: -357.100210
where:
bonds (distance) C4'-P energy: -69.614
bonds (distance) P-C4' energy: -70.137
flat angles C4'-P-C4' energy: -84.388
flat angles P-C4'-P energy: -54.947
tors. eta vs tors. theta energy: -78.013
Dist. restrs. and SS energy: 11.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -936.918782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.918782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.932404 (E_RNA)
where:
Base-Base interactions energy: -624.322
where: short stacking energy: -261.187
Base-Backbone interact. energy: 0.920
local terms energy: -320.530535
where:
bonds (distance) C4'-P energy: -61.603
bonds (distance) P-C4' energy: -63.428
flat angles C4'-P-C4' energy: -81.809
flat angles P-C4'-P energy: -41.134
tors. eta vs tors. theta energy: -72.557
Dist. restrs. and SS energy: 7.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -869.654031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.654031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.279228 (E_RNA)
where:
Base-Base interactions energy: -560.547
where: short stacking energy: -240.336
Base-Backbone interact. energy: -0.453
local terms energy: -313.279339
where:
bonds (distance) C4'-P energy: -71.801
bonds (distance) P-C4' energy: -63.998
flat angles C4'-P-C4' energy: -58.610
flat angles P-C4'-P energy: -51.156
tors. eta vs tors. theta energy: -67.714
Dist. restrs. and SS energy: 4.625 (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: 3
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -815.028036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.028036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.133478 (E_RNA)
where:
Base-Base interactions energy: -538.841
where: short stacking energy: -214.871
Base-Backbone interact. energy: 0.295
local terms energy: -286.588435
where:
bonds (distance) C4'-P energy: -75.969
bonds (distance) P-C4' energy: -50.713
flat angles C4'-P-C4' energy: -59.040
flat angles P-C4'-P energy: -45.348
tors. eta vs tors. theta energy: -55.519
Dist. restrs. and SS energy: 10.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -774.895729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.895729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.656239 (E_RNA)
where:
Base-Base interactions energy: -495.823
where: short stacking energy: -183.091
Base-Backbone interact. energy: 0.586
local terms energy: -285.419342
where:
bonds (distance) C4'-P energy: -67.822
bonds (distance) P-C4' energy: -57.037
flat angles C4'-P-C4' energy: -66.096
flat angles P-C4'-P energy: -36.776
tors. eta vs tors. theta energy: -57.689
Dist. restrs. and SS energy: 5.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1301.417635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.417635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.605819 (E_RNA)
where:
Base-Base interactions energy: -858.373
where: short stacking energy: -382.441
Base-Backbone interact. energy: -0.145
local terms energy: -444.087970
where:
bonds (distance) C4'-P energy: -78.614
bonds (distance) P-C4' energy: -74.384
flat angles C4'-P-C4' energy: -96.189
flat angles P-C4'-P energy: -64.091
tors. eta vs tors. theta energy: -130.810
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1238.989134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.989134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.385353 (E_RNA)
where:
Base-Base interactions energy: -822.495
where: short stacking energy: -353.872
Base-Backbone interact. energy: -1.007
local terms energy: -416.883081
where:
bonds (distance) C4'-P energy: -86.356
bonds (distance) P-C4' energy: -64.121
flat angles C4'-P-C4' energy: -90.299
flat angles P-C4'-P energy: -51.039
tors. eta vs tors. theta energy: -125.068
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -1192.268053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.268053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.791886 (E_RNA)
where:
Base-Base interactions energy: -786.036
where: short stacking energy: -322.517
Base-Backbone interact. energy: 0.400
local terms energy: -409.155428
where:
bonds (distance) C4'-P energy: -74.953
bonds (distance) P-C4' energy: -73.944
flat angles C4'-P-C4' energy: -84.053
flat angles P-C4'-P energy: -64.933
tors. eta vs tors. theta energy: -111.272
Dist. restrs. and SS energy: 2.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -1110.275831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.275831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.492156 (E_RNA)
where:
Base-Base interactions energy: -738.010
where: short stacking energy: -300.686
Base-Backbone interact. energy: 0.473
local terms energy: -380.955101
where:
bonds (distance) C4'-P energy: -58.396
bonds (distance) P-C4' energy: -85.735
flat angles C4'-P-C4' energy: -81.772
flat angles P-C4'-P energy: -50.709
tors. eta vs tors. theta energy: -104.343
Dist. restrs. and SS energy: 8.216 (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: 2
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1097.451964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.451964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.940467 (E_RNA)
where:
Base-Base interactions energy: -718.942
where: short stacking energy: -289.385
Base-Backbone interact. energy: -1.358
local terms energy: -377.640358
where:
bonds (distance) C4'-P energy: -73.062
bonds (distance) P-C4' energy: -62.048
flat angles C4'-P-C4' energy: -83.984
flat angles P-C4'-P energy: -54.809
tors. eta vs tors. theta energy: -103.738
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: 6
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -1006.215082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.215082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.962489 (E_RNA)
where:
Base-Base interactions energy: -671.045
where: short stacking energy: -294.710
Base-Backbone interact. energy: -0.425
local terms energy: -341.492457
where:
bonds (distance) C4'-P energy: -64.134
bonds (distance) P-C4' energy: -74.054
flat angles C4'-P-C4' energy: -62.174
flat angles P-C4'-P energy: -48.991
tors. eta vs tors. theta energy: -92.140
Dist. restrs. and SS energy: 6.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -930.565091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.565091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.598030 (E_RNA)
where:
Base-Base interactions energy: -617.563
where: short stacking energy: -255.870
Base-Backbone interact. energy: -0.795
local terms energy: -320.240496
where:
bonds (distance) C4'-P energy: -74.783
bonds (distance) P-C4' energy: -54.885
flat angles C4'-P-C4' energy: -76.906
flat angles P-C4'-P energy: -30.318
tors. eta vs tors. theta energy: -83.348
Dist. restrs. and SS energy: 8.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -898.460070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.460070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.635670 (E_RNA)
where:
Base-Base interactions energy: -568.181
where: short stacking energy: -236.213
Base-Backbone interact. energy: -1.369
local terms energy: -336.086270
where:
bonds (distance) C4'-P energy: -46.547
bonds (distance) P-C4' energy: -76.788
flat angles C4'-P-C4' energy: -81.612
flat angles P-C4'-P energy: -52.244
tors. eta vs tors. theta energy: -78.895
Dist. restrs. and SS energy: 7.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -897.437533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.437533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.813132 (E_RNA)
where:
Base-Base interactions energy: -600.754
where: short stacking energy: -228.722
Base-Backbone interact. energy: -2.078
local terms energy: -303.981404
where:
bonds (distance) C4'-P energy: -64.179
bonds (distance) P-C4' energy: -64.461
flat angles C4'-P-C4' energy: -64.118
flat angles P-C4'-P energy: -33.161
tors. eta vs tors. theta energy: -78.063
Dist. restrs. and SS energy: 9.376 (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: 10
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -788.351223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.351223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.881263 (E_RNA)
where:
Base-Base interactions energy: -505.260
where: short stacking energy: -211.824
Base-Backbone interact. energy: 5.224
local terms energy: -296.844622
where:
bonds (distance) C4'-P energy: -62.893
bonds (distance) P-C4' energy: -71.124
flat angles C4'-P-C4' energy: -60.577
flat angles P-C4'-P energy: -39.416
tors. eta vs tors. theta energy: -62.834
Dist. restrs. and SS energy: 8.530 (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: 1
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1306.521953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.521953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.775263 (E_RNA)
where:
Base-Base interactions energy: -889.726
where: short stacking energy: -385.974
Base-Backbone interact. energy: -2.581
local terms energy: -415.467933
where:
bonds (distance) C4'-P energy: -79.441
bonds (distance) P-C4' energy: -62.649
flat angles C4'-P-C4' energy: -84.993
flat angles P-C4'-P energy: -55.429
tors. eta vs tors. theta energy: -132.956
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -1235.892154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.892154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.808544 (E_RNA)
where:
Base-Base interactions energy: -814.601
where: short stacking energy: -352.799
Base-Backbone interact. energy: 1.460
local terms energy: -423.667752
where:
bonds (distance) C4'-P energy: -73.346
bonds (distance) P-C4' energy: -78.556
flat angles C4'-P-C4' energy: -92.222
flat angles P-C4'-P energy: -60.796
tors. eta vs tors. theta energy: -118.749
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: 3, replica: 5
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1191.343950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.343950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.398091 (E_RNA)
where:
Base-Base interactions energy: -769.075
where: short stacking energy: -323.598
Base-Backbone interact. energy: -0.520
local terms energy: -423.803738
where:
bonds (distance) C4'-P energy: -83.053
bonds (distance) P-C4' energy: -70.276
flat angles C4'-P-C4' energy: -89.754
flat angles P-C4'-P energy: -64.375
tors. eta vs tors. theta energy: -116.345
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -1147.109306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.109306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.053161 (E_RNA)
where:
Base-Base interactions energy: -749.684
where: short stacking energy: -327.180
Base-Backbone interact. energy: -1.456
local terms energy: -398.912703
where:
bonds (distance) C4'-P energy: -74.589
bonds (distance) P-C4' energy: -75.242
flat angles C4'-P-C4' energy: -82.996
flat angles P-C4'-P energy: -53.954
tors. eta vs tors. theta energy: -112.132
Dist. restrs. and SS energy: 2.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -1059.775534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.775534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.826561 (E_RNA)
where:
Base-Base interactions energy: -688.858
where: short stacking energy: -292.962
Base-Backbone interact. energy: -1.409
local terms energy: -375.559405
where:
bonds (distance) C4'-P energy: -73.865
bonds (distance) P-C4' energy: -77.725
flat angles C4'-P-C4' energy: -69.084
flat angles P-C4'-P energy: -53.362
tors. eta vs tors. theta energy: -101.524
Dist. restrs. and SS energy: 6.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -990.004915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.004915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.071041 (E_RNA)
where:
Base-Base interactions energy: -642.304
where: short stacking energy: -237.061
Base-Backbone interact. energy: 3.224
local terms energy: -355.991338
where:
bonds (distance) C4'-P energy: -76.434
bonds (distance) P-C4' energy: -70.149
flat angles C4'-P-C4' energy: -84.999
flat angles P-C4'-P energy: -46.795
tors. eta vs tors. theta energy: -77.615
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: 7, replica: 8
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -898.441253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.441253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.268994 (E_RNA)
where:
Base-Base interactions energy: -580.423
where: short stacking energy: -244.003
Base-Backbone interact. energy: -0.987
local terms energy: -318.859142
where:
bonds (distance) C4'-P energy: -69.850
bonds (distance) P-C4' energy: -75.539
flat angles C4'-P-C4' energy: -67.240
flat angles P-C4'-P energy: -39.491
tors. eta vs tors. theta energy: -66.740
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: 8, replica: 3
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -885.971334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.971334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.080788 (E_RNA)
where:
Base-Base interactions energy: -585.847
where: short stacking energy: -228.612
Base-Backbone interact. energy: -1.348
local terms energy: -303.885737
where:
bonds (distance) C4'-P energy: -54.465
bonds (distance) P-C4' energy: -68.069
flat angles C4'-P-C4' energy: -73.510
flat angles P-C4'-P energy: -40.162
tors. eta vs tors. theta energy: -67.680
Dist. restrs. and SS energy: 5.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -874.210722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.210722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.145922 (E_RNA)
where:
Base-Base interactions energy: -591.750
where: short stacking energy: -237.156
Base-Backbone interact. energy: 1.620
local terms energy: -294.015608
where:
bonds (distance) C4'-P energy: -63.865
bonds (distance) P-C4' energy: -69.638
flat angles C4'-P-C4' energy: -61.292
flat angles P-C4'-P energy: -37.159
tors. eta vs tors. theta energy: -62.062
Dist. restrs. and SS energy: 9.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -801.780696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.780696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.056293 (E_RNA)
where:
Base-Base interactions energy: -523.963
where: short stacking energy: -214.958
Base-Backbone interact. energy: 2.272
local terms energy: -287.365746
where:
bonds (distance) C4'-P energy: -66.544
bonds (distance) P-C4' energy: -56.170
flat angles C4'-P-C4' energy: -65.162
flat angles P-C4'-P energy: -39.846
tors. eta vs tors. theta energy: -59.643
Dist. restrs. and SS energy: 7.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1321.262806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.262806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.242805 (E_RNA)
where:
Base-Base interactions energy: -874.167
where: short stacking energy: -377.680
Base-Backbone interact. energy: 0.649
local terms energy: -449.724747
where:
bonds (distance) C4'-P energy: -81.620
bonds (distance) P-C4' energy: -86.207
flat angles C4'-P-C4' energy: -89.704
flat angles P-C4'-P energy: -57.298
tors. eta vs tors. theta energy: -134.897
Dist. restrs. and SS energy: 1.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1260.548778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.548778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.012940 (E_RNA)
where:
Base-Base interactions energy: -827.571
where: short stacking energy: -360.554
Base-Backbone interact. energy: -1.739
local terms energy: -433.703454
where:
bonds (distance) C4'-P energy: -72.264
bonds (distance) P-C4' energy: -85.521
flat angles C4'-P-C4' energy: -88.346
flat angles P-C4'-P energy: -62.852
tors. eta vs tors. theta energy: -124.720
Dist. restrs. and SS energy: 2.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1191.026726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.026726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.439138 (E_RNA)
where:
Base-Base interactions energy: -784.568
where: short stacking energy: -326.173
Base-Backbone interact. energy: -0.820
local terms energy: -407.050541
where:
bonds (distance) C4'-P energy: -69.096
bonds (distance) P-C4' energy: -73.902
flat angles C4'-P-C4' energy: -91.731
flat angles P-C4'-P energy: -52.480
tors. eta vs tors. theta energy: -119.842
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -1141.808226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.808226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.173316 (E_RNA)
where:
Base-Base interactions energy: -751.339
where: short stacking energy: -309.109
Base-Backbone interact. energy: -1.686
local terms energy: -392.148514
where:
bonds (distance) C4'-P energy: -77.063
bonds (distance) P-C4' energy: -74.087
flat angles C4'-P-C4' energy: -85.064
flat angles P-C4'-P energy: -53.851
tors. eta vs tors. theta energy: -102.084
Dist. restrs. and SS energy: 3.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -1013.747409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.747409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.863881 (E_RNA)
where:
Base-Base interactions energy: -677.859
where: short stacking energy: -277.283
Base-Backbone interact. energy: 0.520
local terms energy: -340.525374
where:
bonds (distance) C4'-P energy: -60.172
bonds (distance) P-C4' energy: -59.951
flat angles C4'-P-C4' energy: -75.689
flat angles P-C4'-P energy: -56.855
tors. eta vs tors. theta energy: -87.859
Dist. restrs. and SS energy: 4.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -1039.348696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.348696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.751477 (E_RNA)
where:
Base-Base interactions energy: -697.095
where: short stacking energy: -290.629
Base-Backbone interact. energy: 0.485
local terms energy: -355.141880
where:
bonds (distance) C4'-P energy: -71.139
bonds (distance) P-C4' energy: -71.830
flat angles C4'-P-C4' energy: -68.510
flat angles P-C4'-P energy: -53.582
tors. eta vs tors. theta energy: -90.080
Dist. restrs. and SS energy: 12.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -902.227903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.227903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.507811 (E_RNA)
where:
Base-Base interactions energy: -604.325
where: short stacking energy: -243.027
Base-Backbone interact. energy: 0.078
local terms energy: -302.261325
where:
bonds (distance) C4'-P energy: -61.129
bonds (distance) P-C4' energy: -67.251
flat angles C4'-P-C4' energy: -68.189
flat angles P-C4'-P energy: -38.418
tors. eta vs tors. theta energy: -67.275
Dist. restrs. and SS energy: 4.280 (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: 3
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -860.680936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.680936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.309169 (E_RNA)
where:
Base-Base interactions energy: -549.748
where: short stacking energy: -235.440
Base-Backbone interact. energy: -3.446
local terms energy: -314.115192
where:
bonds (distance) C4'-P energy: -79.710
bonds (distance) P-C4' energy: -53.622
flat angles C4'-P-C4' energy: -74.102
flat angles P-C4'-P energy: -40.314
tors. eta vs tors. theta energy: -66.367
Dist. restrs. and SS energy: 6.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -892.597940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.597940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.519843 (E_RNA)
where:
Base-Base interactions energy: -576.585
where: short stacking energy: -228.158
Base-Backbone interact. energy: 0.535
local terms energy: -322.469395
where:
bonds (distance) C4'-P energy: -60.359
bonds (distance) P-C4' energy: -70.836
flat angles C4'-P-C4' energy: -69.797
flat angles P-C4'-P energy: -42.696
tors. eta vs tors. theta energy: -78.782
Dist. restrs. and SS energy: 5.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -763.060894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.060894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.567786 (E_RNA)
where:
Base-Base interactions energy: -477.639
where: short stacking energy: -187.393
Base-Backbone interact. energy: 2.056
local terms energy: -298.984406
where:
bonds (distance) C4'-P energy: -65.241
bonds (distance) P-C4' energy: -66.838
flat angles C4'-P-C4' energy: -66.048
flat angles P-C4'-P energy: -52.769
tors. eta vs tors. theta energy: -48.089
Dist. restrs. and SS energy: 11.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1331.050105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.050105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.766228 (E_RNA)
where:
Base-Base interactions energy: -878.283
where: short stacking energy: -377.118
Base-Backbone interact. energy: 2.971
local terms energy: -457.453897
where:
bonds (distance) C4'-P energy: -87.248
bonds (distance) P-C4' energy: -73.326
flat angles C4'-P-C4' energy: -99.500
flat angles P-C4'-P energy: -68.684
tors. eta vs tors. theta energy: -128.696
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1254.984910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.984910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.611491 (E_RNA)
where:
Base-Base interactions energy: -841.983
where: short stacking energy: -360.634
Base-Backbone interact. energy: 1.435
local terms energy: -416.063406
where:
bonds (distance) C4'-P energy: -68.087
bonds (distance) P-C4' energy: -66.462
flat angles C4'-P-C4' energy: -87.804
flat angles P-C4'-P energy: -64.137
tors. eta vs tors. theta energy: -129.574
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1198.741835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.741835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.289230 (E_RNA)
where:
Base-Base interactions energy: -811.565
where: short stacking energy: -342.932
Base-Backbone interact. energy: 0.662
local terms energy: -391.385674
where:
bonds (distance) C4'-P energy: -63.835
bonds (distance) P-C4' energy: -76.374
flat angles C4'-P-C4' energy: -78.471
flat angles P-C4'-P energy: -56.146
tors. eta vs tors. theta energy: -116.559
Dist. restrs. and SS energy: 3.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -1158.931275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.931275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.558846 (E_RNA)
where:
Base-Base interactions energy: -771.642
where: short stacking energy: -326.205
Base-Backbone interact. energy: -0.700
local terms energy: -387.216844
where:
bonds (distance) C4'-P energy: -67.841
bonds (distance) P-C4' energy: -74.165
flat angles C4'-P-C4' energy: -77.564
flat angles P-C4'-P energy: -52.003
tors. eta vs tors. theta energy: -115.643
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -1073.795402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.795402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.208004 (E_RNA)
where:
Base-Base interactions energy: -721.814
where: short stacking energy: -304.561
Base-Backbone interact. energy: -0.559
local terms energy: -356.834924
where:
bonds (distance) C4'-P energy: -70.597
bonds (distance) P-C4' energy: -52.938
flat angles C4'-P-C4' energy: -80.075
flat angles P-C4'-P energy: -52.774
tors. eta vs tors. theta energy: -100.452
Dist. restrs. and SS energy: 5.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -1011.933868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.933868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.913672 (E_RNA)
where:
Base-Base interactions energy: -669.213
where: short stacking energy: -274.891
Base-Backbone interact. energy: -1.628
local terms energy: -347.072646
where:
bonds (distance) C4'-P energy: -65.374
bonds (distance) P-C4' energy: -67.737
flat angles C4'-P-C4' energy: -74.378
flat angles P-C4'-P energy: -50.633
tors. eta vs tors. theta energy: -88.950
Dist. restrs. and SS energy: 5.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -942.369561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.369561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.803323 (E_RNA)
where:
Base-Base interactions energy: -612.052
where: short stacking energy: -251.981
Base-Backbone interact. energy: -0.308
local terms energy: -340.443268
where:
bonds (distance) C4'-P energy: -67.531
bonds (distance) P-C4' energy: -68.998
flat angles C4'-P-C4' energy: -77.149
flat angles P-C4'-P energy: -42.296
tors. eta vs tors. theta energy: -84.469
Dist. restrs. and SS energy: 10.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -870.746497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.746497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.417426 (E_RNA)
where:
Base-Base interactions energy: -551.197
where: short stacking energy: -207.802
Base-Backbone interact. energy: -1.146
local terms energy: -323.074256
where:
bonds (distance) C4'-P energy: -75.937
bonds (distance) P-C4' energy: -61.178
flat angles C4'-P-C4' energy: -59.114
flat angles P-C4'-P energy: -48.865
tors. eta vs tors. theta energy: -77.981
Dist. restrs. and SS energy: 4.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -888.990110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.990110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.701796 (E_RNA)
where:
Base-Base interactions energy: -597.225
where: short stacking energy: -238.666
Base-Backbone interact. energy: -0.798
local terms energy: -300.678544
where:
bonds (distance) C4'-P energy: -63.236
bonds (distance) P-C4' energy: -55.159
flat angles C4'-P-C4' energy: -64.169
flat angles P-C4'-P energy: -48.179
tors. eta vs tors. theta energy: -69.937
Dist. restrs. and SS energy: 9.712 (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: 10
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -789.505038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.505038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.051362 (E_RNA)
where:
Base-Base interactions energy: -526.424
where: short stacking energy: -212.118
Base-Backbone interact. energy: 1.906
local terms energy: -271.533180
where:
bonds (distance) C4'-P energy: -47.868
bonds (distance) P-C4' energy: -70.874
flat angles C4'-P-C4' energy: -58.398
flat angles P-C4'-P energy: -27.107
tors. eta vs tors. theta energy: -67.288
Dist. restrs. and SS energy: 6.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1313.150178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.150178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.112299 (E_RNA)
where:
Base-Base interactions energy: -872.314
where: short stacking energy: -366.293
Base-Backbone interact. energy: -1.185
local terms energy: -441.613520
where:
bonds (distance) C4'-P energy: -74.566
bonds (distance) P-C4' energy: -79.693
flat angles C4'-P-C4' energy: -87.840
flat angles P-C4'-P energy: -69.947
tors. eta vs tors. theta energy: -129.567
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1237.141062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.141062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.170286 (E_RNA)
where:
Base-Base interactions energy: -824.291
where: short stacking energy: -354.667
Base-Backbone interact. energy: -3.241
local terms energy: -410.638410
where:
bonds (distance) C4'-P energy: -64.855
bonds (distance) P-C4' energy: -77.392
flat angles C4'-P-C4' energy: -88.914
flat angles P-C4'-P energy: -57.114
tors. eta vs tors. theta energy: -122.363
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: 3, replica: 5
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1221.554096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.554096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.128352 (E_RNA)
where:
Base-Base interactions energy: -822.863
where: short stacking energy: -345.619
Base-Backbone interact. energy: 1.235
local terms energy: -401.500572
where:
bonds (distance) C4'-P energy: -70.267
bonds (distance) P-C4' energy: -77.386
flat angles C4'-P-C4' energy: -88.319
flat angles P-C4'-P energy: -48.868
tors. eta vs tors. theta energy: -116.660
Dist. restrs. and SS energy: 1.574 (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: 102
Temperature: 1.050000
Total energy: -1121.839698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.839698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.418661 (E_RNA)
where:
Base-Base interactions energy: -736.118
where: short stacking energy: -325.090
Base-Backbone interact. energy: -2.254
local terms energy: -385.047425
where:
bonds (distance) C4'-P energy: -69.473
bonds (distance) P-C4' energy: -71.409
flat angles C4'-P-C4' energy: -82.688
flat angles P-C4'-P energy: -48.805
tors. eta vs tors. theta energy: -112.673
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: 5, replica: 7
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1086.413255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.413255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.590797 (E_RNA)
where:
Base-Base interactions energy: -720.809
where: short stacking energy: -300.001
Base-Backbone interact. energy: 1.796
local terms energy: -380.578043
where:
bonds (distance) C4'-P energy: -66.596
bonds (distance) P-C4' energy: -69.837
flat angles C4'-P-C4' energy: -91.744
flat angles P-C4'-P energy: -57.055
tors. eta vs tors. theta energy: -95.346
Dist. restrs. and SS energy: 13.178 (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: 6
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -1037.195930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.195930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.277409 (E_RNA)
where:
Base-Base interactions energy: -665.486
where: short stacking energy: -305.384
Base-Backbone interact. energy: 0.639
local terms energy: -378.430340
where:
bonds (distance) C4'-P energy: -65.063
bonds (distance) P-C4' energy: -73.595
flat angles C4'-P-C4' energy: -85.836
flat angles P-C4'-P energy: -47.059
tors. eta vs tors. theta energy: -106.876
Dist. restrs. and SS energy: 6.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -900.756998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.756998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.441681 (E_RNA)
where:
Base-Base interactions energy: -578.652
where: short stacking energy: -248.193
Base-Backbone interact. energy: 0.242
local terms energy: -328.031397
where:
bonds (distance) C4'-P energy: -68.918
bonds (distance) P-C4' energy: -60.769
flat angles C4'-P-C4' energy: -76.789
flat angles P-C4'-P energy: -45.256
tors. eta vs tors. theta energy: -76.299
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: 8, replica: 8
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -895.520804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.520804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.850159 (E_RNA)
where:
Base-Base interactions energy: -586.215
where: short stacking energy: -232.444
Base-Backbone interact. energy: -2.993
local terms energy: -314.641972
where:
bonds (distance) C4'-P energy: -60.149
bonds (distance) P-C4' energy: -71.379
flat angles C4'-P-C4' energy: -80.404
flat angles P-C4'-P energy: -32.517
tors. eta vs tors. theta energy: -70.193
Dist. restrs. and SS energy: 8.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -911.711208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.711208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.501602 (E_RNA)
where:
Base-Base interactions energy: -601.612
where: short stacking energy: -259.661
Base-Backbone interact. energy: -1.512
local terms energy: -313.377901
where:
bonds (distance) C4'-P energy: -64.867
bonds (distance) P-C4' energy: -50.364
flat angles C4'-P-C4' energy: -56.956
flat angles P-C4'-P energy: -52.761
tors. eta vs tors. theta energy: -88.429
Dist. restrs. and SS energy: 4.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -776.609775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.609775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.420278 (E_RNA)
where:
Base-Base interactions energy: -506.944
where: short stacking energy: -216.900
Base-Backbone interact. energy: -0.916
local terms energy: -277.560342
where:
bonds (distance) C4'-P energy: -41.226
bonds (distance) P-C4' energy: -71.236
flat angles C4'-P-C4' energy: -71.540
flat angles P-C4'-P energy: -35.118
tors. eta vs tors. theta energy: -58.441
Dist. restrs. and SS energy: 8.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1311.501813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.501813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.856980 (E_RNA)
where:
Base-Base interactions energy: -877.914
where: short stacking energy: -360.579
Base-Backbone interact. energy: -1.786
local terms energy: -434.156167
where:
bonds (distance) C4'-P energy: -76.370
bonds (distance) P-C4' energy: -78.368
flat angles C4'-P-C4' energy: -90.379
flat angles P-C4'-P energy: -60.312
tors. eta vs tors. theta energy: -128.726
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1244.230262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.230262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.098445 (E_RNA)
where:
Base-Base interactions energy: -832.622
where: short stacking energy: -347.670
Base-Backbone interact. energy: -1.261
local terms energy: -413.215475
where:
bonds (distance) C4'-P energy: -75.252
bonds (distance) P-C4' energy: -70.653
flat angles C4'-P-C4' energy: -91.551
flat angles P-C4'-P energy: -64.333
tors. eta vs tors. theta energy: -111.427
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -1186.879074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.879074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.984425 (E_RNA)
where:
Base-Base interactions energy: -789.179
where: short stacking energy: -334.930
Base-Backbone interact. energy: -1.498
local terms energy: -397.307656
where:
bonds (distance) C4'-P energy: -66.141
bonds (distance) P-C4' energy: -72.014
flat angles C4'-P-C4' energy: -83.621
flat angles P-C4'-P energy: -59.261
tors. eta vs tors. theta energy: -116.271
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: 4, replica: 7
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -1123.581404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.581404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.205838 (E_RNA)
where:
Base-Base interactions energy: -736.545
where: short stacking energy: -295.267
Base-Backbone interact. energy: -0.962
local terms energy: -394.699000
where:
bonds (distance) C4'-P energy: -70.516
bonds (distance) P-C4' energy: -66.312
flat angles C4'-P-C4' energy: -83.839
flat angles P-C4'-P energy: -61.117
tors. eta vs tors. theta energy: -112.915
Dist. restrs. and SS energy: 8.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -1096.217229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.217229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.925883 (E_RNA)
where:
Base-Base interactions energy: -726.643
where: short stacking energy: -278.540
Base-Backbone interact. energy: 4.262
local terms energy: -374.544506
where:
bonds (distance) C4'-P energy: -72.593
bonds (distance) P-C4' energy: -78.217
flat angles C4'-P-C4' energy: -72.941
flat angles P-C4'-P energy: -51.583
tors. eta vs tors. theta energy: -99.211
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: 6
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -1013.983475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.983475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.054439 (E_RNA)
where:
Base-Base interactions energy: -633.686
where: short stacking energy: -268.138
Base-Backbone interact. energy: -0.801
local terms energy: -386.568035
where:
bonds (distance) C4'-P energy: -71.278
bonds (distance) P-C4' energy: -90.464
flat angles C4'-P-C4' energy: -77.286
flat angles P-C4'-P energy: -52.116
tors. eta vs tors. theta energy: -95.425
Dist. restrs. and SS energy: 7.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -929.299483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.299483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.566382 (E_RNA)
where:
Base-Base interactions energy: -621.082
where: short stacking energy: -254.616
Base-Backbone interact. energy: -0.915
local terms energy: -315.568652
where:
bonds (distance) C4'-P energy: -62.406
bonds (distance) P-C4' energy: -60.429
flat angles C4'-P-C4' energy: -73.117
flat angles P-C4'-P energy: -42.389
tors. eta vs tors. theta energy: -77.227
Dist. restrs. and SS energy: 8.267 (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: 4
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -894.388685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.388685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.887647 (E_RNA)
where:
Base-Base interactions energy: -575.971
where: short stacking energy: -234.322
Base-Backbone interact. energy: -1.143
local terms energy: -322.773983
where:
bonds (distance) C4'-P energy: -52.938
bonds (distance) P-C4' energy: -70.696
flat angles C4'-P-C4' energy: -79.861
flat angles P-C4'-P energy: -43.397
tors. eta vs tors. theta energy: -75.883
Dist. restrs. and SS energy: 5.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -844.759793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.759793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.513147 (E_RNA)
where:
Base-Base interactions energy: -536.376
where: short stacking energy: -216.064
Base-Backbone interact. energy: -0.938
local terms energy: -316.198741
where:
bonds (distance) C4'-P energy: -66.437
bonds (distance) P-C4' energy: -68.714
flat angles C4'-P-C4' energy: -68.650
flat angles P-C4'-P energy: -37.189
tors. eta vs tors. theta energy: -75.209
Dist. restrs. and SS energy: 8.753 (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: 10
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -756.532088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.532088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.252220 (E_RNA)
where:
Base-Base interactions energy: -492.870
where: short stacking energy: -177.107
Base-Backbone interact. energy: 1.596
local terms energy: -273.978267
where:
bonds (distance) C4'-P energy: -59.174
bonds (distance) P-C4' energy: -55.962
flat angles C4'-P-C4' energy: -66.884
flat angles P-C4'-P energy: -50.999
tors. eta vs tors. theta energy: -40.958
Dist. restrs. and SS energy: 8.720 (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: 1
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1289.173059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.173059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.040172 (E_RNA)
where:
Base-Base interactions energy: -847.251
where: short stacking energy: -352.416
Base-Backbone interact. energy: -3.344
local terms energy: -440.446033
where:
bonds (distance) C4'-P energy: -82.731
bonds (distance) P-C4' energy: -83.829
flat angles C4'-P-C4' energy: -91.336
flat angles P-C4'-P energy: -61.065
tors. eta vs tors. theta energy: -121.486
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1244.402736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.402736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.540197 (E_RNA)
where:
Base-Base interactions energy: -843.692
where: short stacking energy: -346.834
Base-Backbone interact. energy: -1.142
local terms energy: -402.705563
where:
bonds (distance) C4'-P energy: -72.479
bonds (distance) P-C4' energy: -73.946
flat angles C4'-P-C4' energy: -87.332
flat angles P-C4'-P energy: -62.842
tors. eta vs tors. theta energy: -106.107
Dist. restrs. and SS energy: 3.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1141.574581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.574581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.851090 (E_RNA)
where:
Base-Base interactions energy: -763.836
where: short stacking energy: -308.288
Base-Backbone interact. energy: -0.143
local terms energy: -382.872317
where:
bonds (distance) C4'-P energy: -73.646
bonds (distance) P-C4' energy: -64.379
flat angles C4'-P-C4' energy: -89.165
flat angles P-C4'-P energy: -54.206
tors. eta vs tors. theta energy: -101.476
Dist. restrs. and SS energy: 5.277 (S_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: 104
Temperature: 1.050000
Total energy: -1161.696486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.696486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.533427 (E_RNA)
where:
Base-Base interactions energy: -776.747
where: short stacking energy: -318.918
Base-Backbone interact. energy: 1.573
local terms energy: -388.359630
where:
bonds (distance) C4'-P energy: -75.097
bonds (distance) P-C4' energy: -66.814
flat angles C4'-P-C4' energy: -84.563
flat angles P-C4'-P energy: -55.015
tors. eta vs tors. theta energy: -106.871
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: 5, replica: 2
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -1143.665444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.665444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.356479 (E_RNA)
where:
Base-Base interactions energy: -769.097
where: short stacking energy: -313.960
Base-Backbone interact. energy: 1.991
local terms energy: -378.250822
where:
bonds (distance) C4'-P energy: -66.242
bonds (distance) P-C4' energy: -68.365
flat angles C4'-P-C4' energy: -73.813
flat angles P-C4'-P energy: -60.902
tors. eta vs tors. theta energy: -108.928
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: 6, replica: 6
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -981.191102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.191102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.792030 (E_RNA)
where:
Base-Base interactions energy: -654.646
where: short stacking energy: -283.309
Base-Backbone interact. energy: -1.378
local terms energy: -330.768109
where:
bonds (distance) C4'-P energy: -57.719
bonds (distance) P-C4' energy: -65.510
flat angles C4'-P-C4' energy: -78.936
flat angles P-C4'-P energy: -48.232
tors. eta vs tors. theta energy: -80.372
Dist. restrs. and SS energy: 5.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -910.714762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.714762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.352798 (E_RNA)
where:
Base-Base interactions energy: -569.402
where: short stacking energy: -238.089
Base-Backbone interact. energy: -4.263
local terms energy: -350.688228
where:
bonds (distance) C4'-P energy: -69.397
bonds (distance) P-C4' energy: -75.501
flat angles C4'-P-C4' energy: -71.469
flat angles P-C4'-P energy: -61.548
tors. eta vs tors. theta energy: -72.774
Dist. restrs. and SS energy: 13.638 (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: 3
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -892.110905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.110905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.659847 (E_RNA)
where:
Base-Base interactions energy: -572.146
where: short stacking energy: -224.971
Base-Backbone interact. energy: 0.240
local terms energy: -328.753393
where:
bonds (distance) C4'-P energy: -61.812
bonds (distance) P-C4' energy: -68.013
flat angles C4'-P-C4' energy: -79.814
flat angles P-C4'-P energy: -51.190
tors. eta vs tors. theta energy: -67.924
Dist. restrs. and SS energy: 8.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -849.488461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.488461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.137645 (E_RNA)
where:
Base-Base interactions energy: -556.514
where: short stacking energy: -217.103
Base-Backbone interact. energy: 0.490
local terms energy: -299.112947
where:
bonds (distance) C4'-P energy: -58.351
bonds (distance) P-C4' energy: -66.105
flat angles C4'-P-C4' energy: -71.805
flat angles P-C4'-P energy: -41.766
tors. eta vs tors. theta energy: -61.086
Dist. restrs. and SS energy: 5.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -803.352623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.352623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.775891 (E_RNA)
where:
Base-Base interactions energy: -520.434
where: short stacking energy: -221.298
Base-Backbone interact. energy: 2.526
local terms energy: -290.867424
where:
bonds (distance) C4'-P energy: -64.712
bonds (distance) P-C4' energy: -38.483
flat angles C4'-P-C4' energy: -67.905
flat angles P-C4'-P energy: -45.563
tors. eta vs tors. theta energy: -74.204
Dist. restrs. and SS energy: 5.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1301.691362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.691362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.377511 (E_RNA)
where:
Base-Base interactions energy: -869.473
where: short stacking energy: -358.125
Base-Backbone interact. energy: -2.995
local terms energy: -429.909179
where:
bonds (distance) C4'-P energy: -74.574
bonds (distance) P-C4' energy: -74.200
flat angles C4'-P-C4' energy: -89.931
flat angles P-C4'-P energy: -58.076
tors. eta vs tors. theta energy: -133.128
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1263.962009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.962009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.675406 (E_RNA)
where:
Base-Base interactions energy: -839.788
where: short stacking energy: -368.954
Base-Backbone interact. energy: -0.692
local terms energy: -425.195817
where:
bonds (distance) C4'-P energy: -75.607
bonds (distance) P-C4' energy: -80.237
flat angles C4'-P-C4' energy: -89.102
flat angles P-C4'-P energy: -53.939
tors. eta vs tors. theta energy: -126.310
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1169.143557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.143557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.586738 (E_RNA)
where:
Base-Base interactions energy: -775.550
where: short stacking energy: -311.438
Base-Backbone interact. energy: -0.627
local terms energy: -397.410200
where:
bonds (distance) C4'-P energy: -75.251
bonds (distance) P-C4' energy: -78.413
flat angles C4'-P-C4' energy: -76.097
flat angles P-C4'-P energy: -61.195
tors. eta vs tors. theta energy: -106.454
Dist. restrs. and SS energy: 4.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -1185.080460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.080460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.085881 (E_RNA)
where:
Base-Base interactions energy: -782.486
where: short stacking energy: -315.534
Base-Backbone interact. energy: 2.456
local terms energy: -406.055913
where:
bonds (distance) C4'-P energy: -64.567
bonds (distance) P-C4' energy: -80.732
flat angles C4'-P-C4' energy: -86.445
flat angles P-C4'-P energy: -57.196
tors. eta vs tors. theta energy: -117.116
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -1157.728634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.728634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.399143 (E_RNA)
where:
Base-Base interactions energy: -752.364
where: short stacking energy: -320.339
Base-Backbone interact. energy: -1.370
local terms energy: -404.665557
where:
bonds (distance) C4'-P energy: -69.223
bonds (distance) P-C4' energy: -82.451
flat angles C4'-P-C4' energy: -83.729
flat angles P-C4'-P energy: -61.843
tors. eta vs tors. theta energy: -107.420
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -1006.956631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.956631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.348479 (E_RNA)
where:
Base-Base interactions energy: -652.415
where: short stacking energy: -259.921
Base-Backbone interact. energy: -1.654
local terms energy: -359.278652
where:
bonds (distance) C4'-P energy: -70.512
bonds (distance) P-C4' energy: -71.429
flat angles C4'-P-C4' energy: -72.388
flat angles P-C4'-P energy: -61.287
tors. eta vs tors. theta energy: -83.664
Dist. restrs. and SS energy: 6.392 (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: 4
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -935.829270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.829270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.440753 (E_RNA)
where:
Base-Base interactions energy: -597.445
where: short stacking energy: -251.358
Base-Backbone interact. energy: -0.200
local terms energy: -341.795470
where:
bonds (distance) C4'-P energy: -75.523
bonds (distance) P-C4' energy: -70.039
flat angles C4'-P-C4' energy: -80.552
flat angles P-C4'-P energy: -49.433
tors. eta vs tors. theta energy: -66.248
Dist. restrs. and SS energy: 3.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -870.187094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.187094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.080250 (E_RNA)
where:
Base-Base interactions energy: -580.317
where: short stacking energy: -254.578
Base-Backbone interact. energy: 0.051
local terms energy: -306.814609
where:
bonds (distance) C4'-P energy: -70.325
bonds (distance) P-C4' energy: -61.528
flat angles C4'-P-C4' energy: -61.318
flat angles P-C4'-P energy: -43.115
tors. eta vs tors. theta energy: -70.529
Dist. restrs. and SS energy: 16.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -847.087954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.087954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.635138 (E_RNA)
where:
Base-Base interactions energy: -557.250
where: short stacking energy: -218.740
Base-Backbone interact. energy: 1.319
local terms energy: -299.704341
where:
bonds (distance) C4'-P energy: -55.820
bonds (distance) P-C4' energy: -70.855
flat angles C4'-P-C4' energy: -72.569
flat angles P-C4'-P energy: -44.460
tors. eta vs tors. theta energy: -56.001
Dist. restrs. and SS energy: 8.547 (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: 10
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -780.736890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.736890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.278689 (E_RNA)
where:
Base-Base interactions energy: -515.069
where: short stacking energy: -198.680
Base-Backbone interact. energy: 3.450
local terms energy: -280.659669
where:
bonds (distance) C4'-P energy: -49.820
bonds (distance) P-C4' energy: -64.617
flat angles C4'-P-C4' energy: -68.196
flat angles P-C4'-P energy: -44.749
tors. eta vs tors. theta energy: -53.277
Dist. restrs. and SS energy: 11.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1301.204561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.204561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.305387 (E_RNA)
where:
Base-Base interactions energy: -882.886
where: short stacking energy: -359.657
Base-Backbone interact. energy: -0.894
local terms energy: -418.525959
where:
bonds (distance) C4'-P energy: -75.188
bonds (distance) P-C4' energy: -72.072
flat angles C4'-P-C4' energy: -88.020
flat angles P-C4'-P energy: -63.557
tors. eta vs tors. theta energy: -119.689
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: 2, replica: 5
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1273.466188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.466188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.314680 (E_RNA)
where:
Base-Base interactions energy: -851.500
where: short stacking energy: -359.264
Base-Backbone interact. energy: -2.181
local terms energy: -422.633585
where:
bonds (distance) C4'-P energy: -76.781
bonds (distance) P-C4' energy: -79.261
flat angles C4'-P-C4' energy: -92.894
flat angles P-C4'-P energy: -47.891
tors. eta vs tors. theta energy: -125.807
Dist. restrs. and SS energy: 2.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1189.683911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.683911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.182055 (E_RNA)
where:
Base-Base interactions energy: -782.625
where: short stacking energy: -322.142
Base-Backbone interact. energy: -2.010
local terms energy: -408.546934
where:
bonds (distance) C4'-P energy: -66.441
bonds (distance) P-C4' energy: -91.805
flat angles C4'-P-C4' energy: -79.088
flat angles P-C4'-P energy: -62.276
tors. eta vs tors. theta energy: -108.938
Dist. restrs. and SS energy: 3.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -1134.671374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.671374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.012487 (E_RNA)
where:
Base-Base interactions energy: -770.113
where: short stacking energy: -316.782
Base-Backbone interact. energy: -0.451
local terms energy: -370.448510
where:
bonds (distance) C4'-P energy: -77.676
bonds (distance) P-C4' energy: -64.094
flat angles C4'-P-C4' energy: -80.110
flat angles P-C4'-P energy: -43.984
tors. eta vs tors. theta energy: -104.584
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: 5, replica: 2
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -1118.133819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.133819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.976601 (E_RNA)
where:
Base-Base interactions energy: -759.904
where: short stacking energy: -324.602
Base-Backbone interact. energy: 5.850
local terms energy: -364.922600
where:
bonds (distance) C4'-P energy: -61.907
bonds (distance) P-C4' energy: -57.526
flat angles C4'-P-C4' energy: -81.069
flat angles P-C4'-P energy: -51.224
tors. eta vs tors. theta energy: -113.197
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: 6
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -950.757428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.757428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.214442 (E_RNA)
where:
Base-Base interactions energy: -617.405
where: short stacking energy: -259.742
Base-Backbone interact. energy: -0.303
local terms energy: -334.506391
where:
bonds (distance) C4'-P energy: -53.327
bonds (distance) P-C4' energy: -66.561
flat angles C4'-P-C4' energy: -85.055
flat angles P-C4'-P energy: -51.299
tors. eta vs tors. theta energy: -78.264
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -965.838091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.838091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.529250 (E_RNA)
where:
Base-Base interactions energy: -640.548
where: short stacking energy: -252.062
Base-Backbone interact. energy: -0.822
local terms energy: -331.158693
where:
bonds (distance) C4'-P energy: -66.934
bonds (distance) P-C4' energy: -65.324
flat angles C4'-P-C4' energy: -72.918
flat angles P-C4'-P energy: -41.679
tors. eta vs tors. theta energy: -84.303
Dist. restrs. and SS energy: 6.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -848.230704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.230704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.092581 (E_RNA)
where:
Base-Base interactions energy: -541.563
where: short stacking energy: -217.068
Base-Backbone interact. energy: -0.297
local terms energy: -310.232714
where:
bonds (distance) C4'-P energy: -69.246
bonds (distance) P-C4' energy: -64.805
flat angles C4'-P-C4' energy: -66.820
flat angles P-C4'-P energy: -40.253
tors. eta vs tors. theta energy: -69.109
Dist. restrs. and SS energy: 3.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -832.927924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.927924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.737966 (E_RNA)
where:
Base-Base interactions energy: -539.426
where: short stacking energy: -230.960
Base-Backbone interact. energy: -1.609
local terms energy: -297.702863
where:
bonds (distance) C4'-P energy: -71.432
bonds (distance) P-C4' energy: -64.050
flat angles C4'-P-C4' energy: -65.367
flat angles P-C4'-P energy: -32.236
tors. eta vs tors. theta energy: -64.618
Dist. restrs. and SS energy: 5.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -784.261191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.261191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.269539 (E_RNA)
where:
Base-Base interactions energy: -514.530
where: short stacking energy: -209.738
Base-Backbone interact. energy: -1.327
local terms energy: -274.413008
where:
bonds (distance) C4'-P energy: -57.887
bonds (distance) P-C4' energy: -54.792
flat angles C4'-P-C4' energy: -66.966
flat angles P-C4'-P energy: -33.744
tors. eta vs tors. theta energy: -61.024
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1301.308659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.308659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.254878 (E_RNA)
where:
Base-Base interactions energy: -870.292
where: short stacking energy: -363.677
Base-Backbone interact. energy: -1.559
local terms energy: -431.404017
where:
bonds (distance) C4'-P energy: -78.959
bonds (distance) P-C4' energy: -71.114
flat angles C4'-P-C4' energy: -96.989
flat angles P-C4'-P energy: -61.885
tors. eta vs tors. theta energy: -122.457
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -1263.335661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.335661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.702741 (E_RNA)
where:
Base-Base interactions energy: -847.644
where: short stacking energy: -365.663
Base-Backbone interact. energy: 1.882
local terms energy: -419.941012
where:
bonds (distance) C4'-P energy: -62.921
bonds (distance) P-C4' energy: -72.233
flat angles C4'-P-C4' energy: -85.945
flat angles P-C4'-P energy: -66.152
tors. eta vs tors. theta energy: -132.690
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: 3, replica: 9
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1209.120342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.120342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.756218 (E_RNA)
where:
Base-Base interactions energy: -786.565
where: short stacking energy: -328.955
Base-Backbone interact. energy: -0.765
local terms energy: -423.425817
where:
bonds (distance) C4'-P energy: -73.284
bonds (distance) P-C4' energy: -79.901
flat angles C4'-P-C4' energy: -86.718
flat angles P-C4'-P energy: -57.663
tors. eta vs tors. theta energy: -125.859
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1148.262839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.262839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.012097 (E_RNA)
where:
Base-Base interactions energy: -752.464
where: short stacking energy: -326.143
Base-Backbone interact. energy: 0.074
local terms energy: -397.621703
where:
bonds (distance) C4'-P energy: -76.675
bonds (distance) P-C4' energy: -69.943
flat angles C4'-P-C4' energy: -84.572
flat angles P-C4'-P energy: -64.330
tors. eta vs tors. theta energy: -102.101
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -1058.771804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.771804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.597561 (E_RNA)
where:
Base-Base interactions energy: -723.038
where: short stacking energy: -291.029
Base-Backbone interact. energy: -0.313
local terms energy: -342.245921
where:
bonds (distance) C4'-P energy: -69.029
bonds (distance) P-C4' energy: -63.799
flat angles C4'-P-C4' energy: -70.347
flat angles P-C4'-P energy: -46.348
tors. eta vs tors. theta energy: -92.722
Dist. restrs. and SS energy: 6.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -984.620304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.620304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.866750 (E_RNA)
where:
Base-Base interactions energy: -643.864
where: short stacking energy: -269.109
Base-Backbone interact. energy: -0.363
local terms energy: -345.639669
where:
bonds (distance) C4'-P energy: -75.224
bonds (distance) P-C4' energy: -56.716
flat angles C4'-P-C4' energy: -75.708
flat angles P-C4'-P energy: -43.308
tors. eta vs tors. theta energy: -94.684
Dist. restrs. and SS energy: 5.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -935.646895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.646895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.047652 (E_RNA)
where:
Base-Base interactions energy: -595.931
where: short stacking energy: -253.622
Base-Backbone interact. energy: -0.267
local terms energy: -342.849744
where:
bonds (distance) C4'-P energy: -59.328
bonds (distance) P-C4' energy: -76.914
flat angles C4'-P-C4' energy: -85.746
flat angles P-C4'-P energy: -48.593
tors. eta vs tors. theta energy: -72.268
Dist. restrs. and SS energy: 3.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -882.497080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.497080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.948820 (E_RNA)
where:
Base-Base interactions energy: -578.761
where: short stacking energy: -247.682
Base-Backbone interact. energy: 0.931
local terms energy: -315.118873
where:
bonds (distance) C4'-P energy: -60.932
bonds (distance) P-C4' energy: -56.733
flat angles C4'-P-C4' energy: -73.309
flat angles P-C4'-P energy: -47.154
tors. eta vs tors. theta energy: -76.991
Dist. restrs. and SS energy: 10.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -806.118756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.118756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.413094 (E_RNA)
where:
Base-Base interactions energy: -522.986
where: short stacking energy: -226.150
Base-Backbone interact. energy: -0.965
local terms energy: -292.462413
where:
bonds (distance) C4'-P energy: -61.844
bonds (distance) P-C4' energy: -72.665
flat angles C4'-P-C4' energy: -56.590
flat angles P-C4'-P energy: -35.816
tors. eta vs tors. theta energy: -65.547
Dist. restrs. and SS energy: 10.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -758.239841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.239841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.692359 (E_RNA)
where:
Base-Base interactions energy: -492.573
where: short stacking energy: -188.607
Base-Backbone interact. energy: -0.115
local terms energy: -276.004253
where:
bonds (distance) C4'-P energy: -67.784
bonds (distance) P-C4' energy: -64.262
flat angles C4'-P-C4' energy: -58.568
flat angles P-C4'-P energy: -38.735
tors. eta vs tors. theta energy: -46.656
Dist. restrs. and SS energy: 10.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1278.890779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.890779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.448979 (E_RNA)
where:
Base-Base interactions energy: -858.083
where: short stacking energy: -356.341
Base-Backbone interact. energy: 0.368
local terms energy: -422.733360
where:
bonds (distance) C4'-P energy: -68.827
bonds (distance) P-C4' energy: -79.330
flat angles C4'-P-C4' energy: -91.604
flat angles P-C4'-P energy: -60.972
tors. eta vs tors. theta energy: -122.001
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: 2, replica: 1
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1253.202443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.202443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.239739 (E_RNA)
where:
Base-Base interactions energy: -849.525
where: short stacking energy: -345.113
Base-Backbone interact. energy: -1.036
local terms energy: -404.679335
where:
bonds (distance) C4'-P energy: -77.566
bonds (distance) P-C4' energy: -80.836
flat angles C4'-P-C4' energy: -75.428
flat angles P-C4'-P energy: -54.840
tors. eta vs tors. theta energy: -116.008
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1212.442634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.442634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.641863 (E_RNA)
where:
Base-Base interactions energy: -774.434
where: short stacking energy: -344.987
Base-Backbone interact. energy: -1.012
local terms energy: -438.195240
where:
bonds (distance) C4'-P energy: -78.363
bonds (distance) P-C4' energy: -77.934
flat angles C4'-P-C4' energy: -90.333
flat angles P-C4'-P energy: -67.793
tors. eta vs tors. theta energy: -123.772
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: 4, replica: 9
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1144.962778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.962778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.690514 (E_RNA)
where:
Base-Base interactions energy: -759.296
where: short stacking energy: -325.268
Base-Backbone interact. energy: 0.723
local terms energy: -388.116672
where:
bonds (distance) C4'-P energy: -62.117
bonds (distance) P-C4' energy: -76.600
flat angles C4'-P-C4' energy: -85.817
flat angles P-C4'-P energy: -58.223
tors. eta vs tors. theta energy: -105.360
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1068.693694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.693694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.266642 (E_RNA)
where:
Base-Base interactions energy: -712.012
where: short stacking energy: -281.144
Base-Backbone interact. energy: -3.703
local terms energy: -361.551504
where:
bonds (distance) C4'-P energy: -71.923
bonds (distance) P-C4' energy: -73.925
flat angles C4'-P-C4' energy: -79.940
flat angles P-C4'-P energy: -45.958
tors. eta vs tors. theta energy: -89.806
Dist. restrs. and SS energy: 8.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -1027.883844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.883844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.605850 (E_RNA)
where:
Base-Base interactions energy: -689.809
where: short stacking energy: -286.111
Base-Backbone interact. energy: -0.015
local terms energy: -342.782122
where:
bonds (distance) C4'-P energy: -64.140
bonds (distance) P-C4' energy: -58.715
flat angles C4'-P-C4' energy: -78.122
flat angles P-C4'-P energy: -46.735
tors. eta vs tors. theta energy: -95.071
Dist. restrs. and SS energy: 4.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -919.365785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.365785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.744132 (E_RNA)
where:
Base-Base interactions energy: -611.138
where: short stacking energy: -265.981
Base-Backbone interact. energy: -0.962
local terms energy: -313.644077
where:
bonds (distance) C4'-P energy: -71.212
bonds (distance) P-C4' energy: -50.609
flat angles C4'-P-C4' energy: -75.099
flat angles P-C4'-P energy: -39.947
tors. eta vs tors. theta energy: -76.776
Dist. restrs. and SS energy: 6.378 (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: 3
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -882.862651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.862651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.659657 (E_RNA)
where:
Base-Base interactions energy: -557.477
where: short stacking energy: -229.138
Base-Backbone interact. energy: -0.114
local terms energy: -335.068993
where:
bonds (distance) C4'-P energy: -61.438
bonds (distance) P-C4' energy: -70.386
flat angles C4'-P-C4' energy: -71.727
flat angles P-C4'-P energy: -49.912
tors. eta vs tors. theta energy: -81.605
Dist. restrs. and SS energy: 9.797 (S_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: 108
Temperature: 1.300000
Total energy: -805.546683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.546683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.939763 (E_RNA)
where:
Base-Base interactions energy: -537.851
where: short stacking energy: -228.673
Base-Backbone interact. energy: 2.298
local terms energy: -281.386671
where:
bonds (distance) C4'-P energy: -62.022
bonds (distance) P-C4' energy: -54.425
flat angles C4'-P-C4' energy: -59.042
flat angles P-C4'-P energy: -51.235
tors. eta vs tors. theta energy: -54.663
Dist. restrs. and SS energy: 11.393 (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: 8
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -812.494833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.494833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.704998 (E_RNA)
where:
Base-Base interactions energy: -541.624
where: short stacking energy: -221.596
Base-Backbone interact. energy: -0.500
local terms energy: -279.581329
where:
bonds (distance) C4'-P energy: -54.303
bonds (distance) P-C4' energy: -72.010
flat angles C4'-P-C4' energy: -65.318
flat angles P-C4'-P energy: -36.723
tors. eta vs tors. theta energy: -51.227
Dist. restrs. and SS energy: 9.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1293.034721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.034721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.974474 (E_RNA)
where:
Base-Base interactions energy: -855.698
where: short stacking energy: -375.473
Base-Backbone interact. energy: -0.996
local terms energy: -439.279780
where:
bonds (distance) C4'-P energy: -77.989
bonds (distance) P-C4' energy: -80.123
flat angles C4'-P-C4' energy: -90.723
flat angles P-C4'-P energy: -58.700
tors. eta vs tors. theta energy: -131.744
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1238.058925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.058925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.143893 (E_RNA)
where:
Base-Base interactions energy: -828.114
where: short stacking energy: -351.477
Base-Backbone interact. energy: -1.395
local terms energy: -410.635492
where:
bonds (distance) C4'-P energy: -77.270
bonds (distance) P-C4' energy: -72.391
flat angles C4'-P-C4' energy: -84.763
flat angles P-C4'-P energy: -55.397
tors. eta vs tors. theta energy: -120.815
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1194.257036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.257036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.996563 (E_RNA)
where:
Base-Base interactions energy: -790.739
where: short stacking energy: -348.863
Base-Backbone interact. energy: 1.543
local terms energy: -406.800453
where:
bonds (distance) C4'-P energy: -72.479
bonds (distance) P-C4' energy: -66.786
flat angles C4'-P-C4' energy: -85.954
flat angles P-C4'-P energy: -57.313
tors. eta vs tors. theta energy: -124.268
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1142.605080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.605080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.757567 (E_RNA)
where:
Base-Base interactions energy: -749.868
where: short stacking energy: -320.459
Base-Backbone interact. energy: -0.579
local terms energy: -393.309915
where:
bonds (distance) C4'-P energy: -77.254
bonds (distance) P-C4' energy: -69.613
flat angles C4'-P-C4' energy: -83.590
flat angles P-C4'-P energy: -50.355
tors. eta vs tors. theta energy: -112.498
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1089.945498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.945498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.546151 (E_RNA)
where:
Base-Base interactions energy: -722.596
where: short stacking energy: -294.652
Base-Backbone interact. energy: 5.502
local terms energy: -377.451548
where:
bonds (distance) C4'-P energy: -84.873
bonds (distance) P-C4' energy: -68.728
flat angles C4'-P-C4' energy: -74.569
flat angles P-C4'-P energy: -46.964
tors. eta vs tors. theta energy: -102.317
Dist. restrs. and SS energy: 4.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -973.750999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.750999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.920022 (E_RNA)
where:
Base-Base interactions energy: -647.070
where: short stacking energy: -261.474
Base-Backbone interact. energy: -0.948
local terms energy: -335.901987
where:
bonds (distance) C4'-P energy: -62.847
bonds (distance) P-C4' energy: -60.447
flat angles C4'-P-C4' energy: -69.265
flat angles P-C4'-P energy: -52.398
tors. eta vs tors. theta energy: -90.945
Dist. restrs. and SS energy: 10.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -949.948510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.948510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.176205 (E_RNA)
where:
Base-Base interactions energy: -608.494
where: short stacking energy: -249.256
Base-Backbone interact. energy: -0.452
local terms energy: -348.230562
where:
bonds (distance) C4'-P energy: -72.471
bonds (distance) P-C4' energy: -68.824
flat angles C4'-P-C4' energy: -72.974
flat angles P-C4'-P energy: -52.360
tors. eta vs tors. theta energy: -81.600
Dist. restrs. and SS energy: 7.228 (S_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: 109
Temperature: 1.250000
Total energy: -873.217587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.217587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.097848 (E_RNA)
where:
Base-Base interactions energy: -557.249
where: short stacking energy: -256.137
Base-Backbone interact. energy: 0.181
local terms energy: -321.029367
where:
bonds (distance) C4'-P energy: -68.387
bonds (distance) P-C4' energy: -58.907
flat angles C4'-P-C4' energy: -70.745
flat angles P-C4'-P energy: -45.580
tors. eta vs tors. theta energy: -77.410
Dist. restrs. and SS energy: 4.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -833.394426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.394426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.390866 (E_RNA)
where:
Base-Base interactions energy: -555.900
where: short stacking energy: -205.577
Base-Backbone interact. energy: 1.355
local terms energy: -288.846628
where:
bonds (distance) C4'-P energy: -50.018
bonds (distance) P-C4' energy: -48.793
flat angles C4'-P-C4' energy: -74.860
flat angles P-C4'-P energy: -50.555
tors. eta vs tors. theta energy: -64.621
Dist. restrs. and SS energy: 9.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -793.377697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.377697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.143980 (E_RNA)
where:
Base-Base interactions energy: -502.003
where: short stacking energy: -200.318
Base-Backbone interact. energy: -1.562
local terms energy: -296.578874
where:
bonds (distance) C4'-P energy: -57.194
bonds (distance) P-C4' energy: -64.799
flat angles C4'-P-C4' energy: -67.047
flat angles P-C4'-P energy: -42.394
tors. eta vs tors. theta energy: -65.145
Dist. restrs. and SS energy: 6.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1313.928084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.928084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.951202 (E_RNA)
where:
Base-Base interactions energy: -877.460
where: short stacking energy: -373.069
Base-Backbone interact. energy: -0.909
local terms energy: -437.581794
where:
bonds (distance) C4'-P energy: -74.367
bonds (distance) P-C4' energy: -79.921
flat angles C4'-P-C4' energy: -90.344
flat angles P-C4'-P energy: -63.484
tors. eta vs tors. theta energy: -129.466
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1240.842546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.842546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.615332 (E_RNA)
where:
Base-Base interactions energy: -825.242
where: short stacking energy: -334.293
Base-Backbone interact. energy: -2.187
local terms energy: -415.186980
where:
bonds (distance) C4'-P energy: -75.451
bonds (distance) P-C4' energy: -76.040
flat angles C4'-P-C4' energy: -90.301
flat angles P-C4'-P energy: -53.288
tors. eta vs tors. theta energy: -120.106
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -1180.012436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.012436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.208483 (E_RNA)
where:
Base-Base interactions energy: -771.984
where: short stacking energy: -324.769
Base-Backbone interact. energy: -1.081
local terms energy: -409.142871
where:
bonds (distance) C4'-P energy: -67.484
bonds (distance) P-C4' energy: -87.374
flat angles C4'-P-C4' energy: -77.741
flat angles P-C4'-P energy: -64.334
tors. eta vs tors. theta energy: -112.210
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -1144.591715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.591715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.445576 (E_RNA)
where:
Base-Base interactions energy: -770.795
where: short stacking energy: -307.768
Base-Backbone interact. energy: 0.023
local terms energy: -374.673540
where:
bonds (distance) C4'-P energy: -57.624
bonds (distance) P-C4' energy: -67.248
flat angles C4'-P-C4' energy: -87.091
flat angles P-C4'-P energy: -50.039
tors. eta vs tors. theta energy: -112.671
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: 5, replica: 7
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -1079.928451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.928451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.263961 (E_RNA)
where:
Base-Base interactions energy: -709.303
where: short stacking energy: -277.131
Base-Backbone interact. energy: 0.695
local terms energy: -377.656246
where:
bonds (distance) C4'-P energy: -75.962
bonds (distance) P-C4' energy: -72.865
flat angles C4'-P-C4' energy: -79.373
flat angles P-C4'-P energy: -53.088
tors. eta vs tors. theta energy: -96.368
Dist. restrs. and SS energy: 6.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -973.721594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.721594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.574104 (E_RNA)
where:
Base-Base interactions energy: -648.766
where: short stacking energy: -255.757
Base-Backbone interact. energy: 1.885
local terms energy: -335.693339
where:
bonds (distance) C4'-P energy: -72.138
bonds (distance) P-C4' energy: -64.662
flat angles C4'-P-C4' energy: -78.741
flat angles P-C4'-P energy: -42.955
tors. eta vs tors. theta energy: -77.197
Dist. restrs. and SS energy: 8.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -922.292100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.292100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.506337 (E_RNA)
where:
Base-Base interactions energy: -599.357
where: short stacking energy: -231.813
Base-Backbone interact. energy: -1.605
local terms energy: -332.544249
where:
bonds (distance) C4'-P energy: -59.025
bonds (distance) P-C4' energy: -65.979
flat angles C4'-P-C4' energy: -85.034
flat angles P-C4'-P energy: -48.458
tors. eta vs tors. theta energy: -74.048
Dist. restrs. and SS energy: 11.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -857.268677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.268677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.893891 (E_RNA)
where:
Base-Base interactions energy: -565.220
where: short stacking energy: -245.474
Base-Backbone interact. energy: 0.421
local terms energy: -296.094862
where:
bonds (distance) C4'-P energy: -70.378
bonds (distance) P-C4' energy: -67.583
flat angles C4'-P-C4' energy: -52.485
flat angles P-C4'-P energy: -30.187
tors. eta vs tors. theta energy: -75.462
Dist. restrs. and SS energy: 3.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -837.795181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.795181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.942967 (E_RNA)
where:
Base-Base interactions energy: -551.209
where: short stacking energy: -215.592
Base-Backbone interact. energy: 2.538
local terms energy: -292.271998
where:
bonds (distance) C4'-P energy: -51.236
bonds (distance) P-C4' energy: -65.288
flat angles C4'-P-C4' energy: -70.089
flat angles P-C4'-P energy: -46.382
tors. eta vs tors. theta energy: -59.277
Dist. restrs. and SS energy: 3.148 (S_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: -797.004132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.004132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.507035 (E_RNA)
where:
Base-Base interactions energy: -523.419
where: short stacking energy: -214.108
Base-Backbone interact. energy: -1.523
local terms energy: -279.564845
where:
bonds (distance) C4'-P energy: -62.845
bonds (distance) P-C4' energy: -67.116
flat angles C4'-P-C4' energy: -62.355
flat angles P-C4'-P energy: -34.950
tors. eta vs tors. theta energy: -52.299
Dist. restrs. and SS energy: 7.503 (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: 5
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1286.529856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.529856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.495147 (E_RNA)
where:
Base-Base interactions energy: -845.244
where: short stacking energy: -359.069
Base-Backbone interact. energy: -0.482
local terms energy: -443.769189
where:
bonds (distance) C4'-P energy: -82.852
bonds (distance) P-C4' energy: -80.724
flat angles C4'-P-C4' energy: -90.761
flat angles P-C4'-P energy: -64.299
tors. eta vs tors. theta energy: -125.133
Dist. restrs. and SS energy: 2.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1240.435711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.435711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.286159 (E_RNA)
where:
Base-Base interactions energy: -827.643
where: short stacking energy: -343.909
Base-Backbone interact. energy: -1.739
local terms energy: -412.903711
where:
bonds (distance) C4'-P energy: -62.034
bonds (distance) P-C4' energy: -86.816
flat angles C4'-P-C4' energy: -88.992
flat angles P-C4'-P energy: -57.867
tors. eta vs tors. theta energy: -117.195
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1216.900675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.900675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.313937 (E_RNA)
where:
Base-Base interactions energy: -804.030
where: short stacking energy: -333.132
Base-Backbone interact. energy: -0.649
local terms energy: -415.634468
where:
bonds (distance) C4'-P energy: -73.341
bonds (distance) P-C4' energy: -77.086
flat angles C4'-P-C4' energy: -93.289
flat angles P-C4'-P energy: -57.373
tors. eta vs tors. theta energy: -114.545
Dist. restrs. and SS energy: 3.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -1166.249528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.249528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.331838 (E_RNA)
where:
Base-Base interactions energy: -760.495
where: short stacking energy: -322.945
Base-Backbone interact. energy: -1.849
local terms energy: -405.987854
where:
bonds (distance) C4'-P energy: -73.990
bonds (distance) P-C4' energy: -74.274
flat angles C4'-P-C4' energy: -81.288
flat angles P-C4'-P energy: -59.310
tors. eta vs tors. theta energy: -117.126
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: 5, replica: 7
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -1076.433412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.433412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.220897 (E_RNA)
where:
Base-Base interactions energy: -713.650
where: short stacking energy: -291.343
Base-Backbone interact. energy: 0.904
local terms energy: -367.474910
where:
bonds (distance) C4'-P energy: -71.527
bonds (distance) P-C4' energy: -79.230
flat angles C4'-P-C4' energy: -78.008
flat angles P-C4'-P energy: -47.350
tors. eta vs tors. theta energy: -91.360
Dist. restrs. and SS energy: 3.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -957.791630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.791630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.063826 (E_RNA)
where:
Base-Base interactions energy: -621.457
where: short stacking energy: -239.570
Base-Backbone interact. energy: -1.336
local terms energy: -344.271233
where:
bonds (distance) C4'-P energy: -65.117
bonds (distance) P-C4' energy: -69.452
flat angles C4'-P-C4' energy: -79.041
flat angles P-C4'-P energy: -51.733
tors. eta vs tors. theta energy: -78.928
Dist. restrs. and SS energy: 9.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -946.945100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.945100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.279760 (E_RNA)
where:
Base-Base interactions energy: -632.501
where: short stacking energy: -252.015
Base-Backbone interact. energy: -0.603
local terms energy: -317.175787
where:
bonds (distance) C4'-P energy: -68.973
bonds (distance) P-C4' energy: -46.495
flat angles C4'-P-C4' energy: -70.280
flat angles P-C4'-P energy: -52.946
tors. eta vs tors. theta energy: -78.481
Dist. restrs. and SS energy: 3.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -847.796696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.796696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.554415 (E_RNA)
where:
Base-Base interactions energy: -536.207
where: short stacking energy: -231.487
Base-Backbone interact. energy: -1.624
local terms energy: -314.723503
where:
bonds (distance) C4'-P energy: -58.059
bonds (distance) P-C4' energy: -62.073
flat angles C4'-P-C4' energy: -73.743
flat angles P-C4'-P energy: -55.026
tors. eta vs tors. theta energy: -65.823
Dist. restrs. and SS energy: 4.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -828.592691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.592691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.476367 (E_RNA)
where:
Base-Base interactions energy: -542.955
where: short stacking energy: -225.673
Base-Backbone interact. energy: -1.584
local terms energy: -292.937281
where:
bonds (distance) C4'-P energy: -40.660
bonds (distance) P-C4' energy: -73.492
flat angles C4'-P-C4' energy: -61.329
flat angles P-C4'-P energy: -49.487
tors. eta vs tors. theta energy: -67.969
Dist. restrs. and SS energy: 8.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -771.954191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.954191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.645575 (E_RNA)
where:
Base-Base interactions energy: -498.382
where: short stacking energy: -187.518
Base-Backbone interact. energy: -2.214
local terms energy: -281.050319
where:
bonds (distance) C4'-P energy: -67.593
bonds (distance) P-C4' energy: -74.269
flat angles C4'-P-C4' energy: -45.251
flat angles P-C4'-P energy: -34.958
tors. eta vs tors. theta energy: -58.980
Dist. restrs. and SS energy: 9.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1274.502493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.502493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.650527 (E_RNA)
where:
Base-Base interactions energy: -854.546
where: short stacking energy: -351.392
Base-Backbone interact. energy: 5.573
local terms energy: -426.677216
where:
bonds (distance) C4'-P energy: -71.679
bonds (distance) P-C4' energy: -83.931
flat angles C4'-P-C4' energy: -90.324
flat angles P-C4'-P energy: -62.186
tors. eta vs tors. theta energy: -118.558
Dist. restrs. and SS energy: 1.148 (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: 5
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -1242.010926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.010926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.046762 (E_RNA)
where:
Base-Base interactions energy: -825.337
where: short stacking energy: -358.376
Base-Backbone interact. energy: 0.233
local terms energy: -418.943067
where:
bonds (distance) C4'-P energy: -76.670
bonds (distance) P-C4' energy: -76.342
flat angles C4'-P-C4' energy: -88.427
flat angles P-C4'-P energy: -59.638
tors. eta vs tors. theta energy: -117.866
Dist. restrs. and SS energy: 2.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1226.615921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.615921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.298704 (E_RNA)
where:
Base-Base interactions energy: -806.480
where: short stacking energy: -351.422
Base-Backbone interact. energy: -0.307
local terms energy: -421.512022
where:
bonds (distance) C4'-P energy: -74.223
bonds (distance) P-C4' energy: -79.406
flat angles C4'-P-C4' energy: -88.076
flat angles P-C4'-P energy: -59.277
tors. eta vs tors. theta energy: -120.530
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: 4, replica: 9
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -1139.996630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.996630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.040849 (E_RNA)
where:
Base-Base interactions energy: -776.853
where: short stacking energy: -326.828
Base-Backbone interact. energy: -0.553
local terms energy: -363.634903
where:
bonds (distance) C4'-P energy: -66.559
bonds (distance) P-C4' energy: -72.814
flat angles C4'-P-C4' energy: -69.187
flat angles P-C4'-P energy: -56.938
tors. eta vs tors. theta energy: -98.137
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -1058.937775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.937775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.549098 (E_RNA)
where:
Base-Base interactions energy: -703.958
where: short stacking energy: -299.659
Base-Backbone interact. energy: -0.117
local terms energy: -359.473818
where:
bonds (distance) C4'-P energy: -66.477
bonds (distance) P-C4' energy: -65.584
flat angles C4'-P-C4' energy: -81.500
flat angles P-C4'-P energy: -53.280
tors. eta vs tors. theta energy: -92.632
Dist. restrs. and SS energy: 4.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -998.217244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.217244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.506222 (E_RNA)
where:
Base-Base interactions energy: -656.309
where: short stacking energy: -282.317
Base-Backbone interact. energy: -0.709
local terms energy: -346.487815
where:
bonds (distance) C4'-P energy: -56.049
bonds (distance) P-C4' energy: -70.283
flat angles C4'-P-C4' energy: -69.508
flat angles P-C4'-P energy: -52.933
tors. eta vs tors. theta energy: -97.715
Dist. restrs. and SS energy: 5.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -962.580440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.580440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.970942 (E_RNA)
where:
Base-Base interactions energy: -628.509
where: short stacking energy: -251.825
Base-Backbone interact. energy: 3.475
local terms energy: -343.937349
where:
bonds (distance) C4'-P energy: -66.867
bonds (distance) P-C4' energy: -61.923
flat angles C4'-P-C4' energy: -75.955
flat angles P-C4'-P energy: -57.001
tors. eta vs tors. theta energy: -82.192
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -889.526404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.526404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.473297 (E_RNA)
where:
Base-Base interactions energy: -573.422
where: short stacking energy: -246.782
Base-Backbone interact. energy: 4.702
local terms energy: -326.752935
where:
bonds (distance) C4'-P energy: -70.063
bonds (distance) P-C4' energy: -68.308
flat angles C4'-P-C4' energy: -74.805
flat angles P-C4'-P energy: -37.051
tors. eta vs tors. theta energy: -76.527
Dist. restrs. and SS energy: 5.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -862.239278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.239278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.114348 (E_RNA)
where:
Base-Base interactions energy: -564.922
where: short stacking energy: -233.694
Base-Backbone interact. energy: 0.337
local terms energy: -307.529638
where:
bonds (distance) C4'-P energy: -61.029
bonds (distance) P-C4' energy: -68.278
flat angles C4'-P-C4' energy: -59.749
flat angles P-C4'-P energy: -48.874
tors. eta vs tors. theta energy: -69.600
Dist. restrs. and SS energy: 9.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -824.586743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.586743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.775868 (E_RNA)
where:
Base-Base interactions energy: -532.489
where: short stacking energy: -205.569
Base-Backbone interact. energy: 0.102
local terms energy: -297.388576
where:
bonds (distance) C4'-P energy: -62.496
bonds (distance) P-C4' energy: -57.687
flat angles C4'-P-C4' energy: -73.391
flat angles P-C4'-P energy: -46.774
tors. eta vs tors. theta energy: -57.040
Dist. restrs. and SS energy: 5.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1292.886807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.886807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.498320 (E_RNA)
where:
Base-Base interactions energy: -867.171
where: short stacking energy: -357.802
Base-Backbone interact. energy: -0.836
local terms energy: -426.490794
where:
bonds (distance) C4'-P energy: -75.780
bonds (distance) P-C4' energy: -71.810
flat angles C4'-P-C4' energy: -91.937
flat angles P-C4'-P energy: -60.769
tors. eta vs tors. theta energy: -126.195
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1198.194765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.194765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.970336 (E_RNA)
where:
Base-Base interactions energy: -800.759
where: short stacking energy: -317.864
Base-Backbone interact. energy: -1.200
local terms energy: -397.010694
where:
bonds (distance) C4'-P energy: -78.514
bonds (distance) P-C4' energy: -71.982
flat angles C4'-P-C4' energy: -82.477
flat angles P-C4'-P energy: -52.479
tors. eta vs tors. theta energy: -111.559
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1205.855650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.855650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.515775 (E_RNA)
where:
Base-Base interactions energy: -810.045
where: short stacking energy: -324.398
Base-Backbone interact. energy: -1.257
local terms energy: -397.213614
where:
bonds (distance) C4'-P energy: -73.721
bonds (distance) P-C4' energy: -76.760
flat angles C4'-P-C4' energy: -88.981
flat angles P-C4'-P energy: -49.887
tors. eta vs tors. theta energy: -107.864
Dist. restrs. and SS energy: 2.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1165.495182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.495182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.959804 (E_RNA)
where:
Base-Base interactions energy: -757.794
where: short stacking energy: -311.122
Base-Backbone interact. energy: -0.128
local terms energy: -408.038184
where:
bonds (distance) C4'-P energy: -72.684
bonds (distance) P-C4' energy: -82.069
flat angles C4'-P-C4' energy: -80.145
flat angles P-C4'-P energy: -63.998
tors. eta vs tors. theta energy: -109.143
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: 5, replica: 7
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -1060.245612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.245612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.196067 (E_RNA)
where:
Base-Base interactions energy: -710.993
where: short stacking energy: -287.916
Base-Backbone interact. energy: -0.567
local terms energy: -356.636595
where:
bonds (distance) C4'-P energy: -57.451
bonds (distance) P-C4' energy: -80.813
flat angles C4'-P-C4' energy: -80.487
flat angles P-C4'-P energy: -51.098
tors. eta vs tors. theta energy: -86.787
Dist. restrs. and SS energy: 7.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -998.889727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.889727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.253991 (E_RNA)
where:
Base-Base interactions energy: -654.429
where: short stacking energy: -268.944
Base-Backbone interact. energy: -0.721
local terms energy: -345.104822
where:
bonds (distance) C4'-P energy: -68.138
bonds (distance) P-C4' energy: -66.118
flat angles C4'-P-C4' energy: -78.649
flat angles P-C4'-P energy: -41.572
tors. eta vs tors. theta energy: -90.628
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: 4
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -1009.059838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.059838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.190268 (E_RNA)
where:
Base-Base interactions energy: -668.134
where: short stacking energy: -278.328
Base-Backbone interact. energy: 3.018
local terms energy: -347.073781
where:
bonds (distance) C4'-P energy: -62.352
bonds (distance) P-C4' energy: -71.702
flat angles C4'-P-C4' energy: -72.449
flat angles P-C4'-P energy: -47.569
tors. eta vs tors. theta energy: -93.001
Dist. restrs. and SS energy: 3.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -888.695575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.695575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.358539 (E_RNA)
where:
Base-Base interactions energy: -578.745
where: short stacking energy: -240.913
Base-Backbone interact. energy: -2.322
local terms energy: -313.291848
where:
bonds (distance) C4'-P energy: -61.279
bonds (distance) P-C4' energy: -72.458
flat angles C4'-P-C4' energy: -68.622
flat angles P-C4'-P energy: -38.911
tors. eta vs tors. theta energy: -72.023
Dist. restrs. and SS energy: 5.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -845.739072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.739072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.074463 (E_RNA)
where:
Base-Base interactions energy: -536.732
where: short stacking energy: -224.794
Base-Backbone interact. energy: 2.140
local terms energy: -318.482298
where:
bonds (distance) C4'-P energy: -66.578
bonds (distance) P-C4' energy: -64.899
flat angles C4'-P-C4' energy: -69.294
flat angles P-C4'-P energy: -48.025
tors. eta vs tors. theta energy: -69.687
Dist. restrs. and SS energy: 7.335 (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: 8
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -828.011431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.011431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.004093 (E_RNA)
where:
Base-Base interactions energy: -551.991
where: short stacking energy: -223.952
Base-Backbone interact. energy: 3.758
local terms energy: -287.771682
where:
bonds (distance) C4'-P energy: -64.023
bonds (distance) P-C4' energy: -54.223
flat angles C4'-P-C4' energy: -64.310
flat angles P-C4'-P energy: -37.894
tors. eta vs tors. theta energy: -67.322
Dist. restrs. and SS energy: 7.993 (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: 1
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1283.453516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.453516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.021124 (E_RNA)
where:
Base-Base interactions energy: -846.168
where: short stacking energy: -376.938
Base-Backbone interact. energy: -1.537
local terms energy: -437.315668
where:
bonds (distance) C4'-P energy: -70.393
bonds (distance) P-C4' energy: -85.662
flat angles C4'-P-C4' energy: -98.108
flat angles P-C4'-P energy: -62.912
tors. eta vs tors. theta energy: -120.241
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1238.417490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.417490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.267668 (E_RNA)
where:
Base-Base interactions energy: -834.596
where: short stacking energy: -348.606
Base-Backbone interact. energy: 0.850
local terms energy: -405.522516
where:
bonds (distance) C4'-P energy: -68.846
bonds (distance) P-C4' energy: -80.659
flat angles C4'-P-C4' energy: -83.113
flat angles P-C4'-P energy: -52.911
tors. eta vs tors. theta energy: -119.994
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: 5
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -1226.840490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.840490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.570775 (E_RNA)
where:
Base-Base interactions energy: -831.725
where: short stacking energy: -351.578
Base-Backbone interact. energy: -0.129
local terms energy: -397.717261
where:
bonds (distance) C4'-P energy: -67.258
bonds (distance) P-C4' energy: -69.673
flat angles C4'-P-C4' energy: -88.869
flat angles P-C4'-P energy: -60.878
tors. eta vs tors. theta energy: -111.040
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1153.688186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.688186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.666205 (E_RNA)
where:
Base-Base interactions energy: -773.352
where: short stacking energy: -322.741
Base-Backbone interact. energy: 0.422
local terms energy: -381.736695
where:
bonds (distance) C4'-P energy: -65.014
bonds (distance) P-C4' energy: -66.418
flat angles C4'-P-C4' energy: -79.733
flat angles P-C4'-P energy: -57.423
tors. eta vs tors. theta energy: -113.148
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: 5, replica: 7
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -1053.607260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.607260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.094674 (E_RNA)
where:
Base-Base interactions energy: -700.379
where: short stacking energy: -289.736
Base-Backbone interact. energy: -1.122
local terms energy: -359.592957
where:
bonds (distance) C4'-P energy: -72.552
bonds (distance) P-C4' energy: -68.663
flat angles C4'-P-C4' energy: -71.826
flat angles P-C4'-P energy: -46.100
tors. eta vs tors. theta energy: -100.452
Dist. restrs. and SS energy: 7.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -972.935880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.935880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.043998 (E_RNA)
where:
Base-Base interactions energy: -625.975
where: short stacking energy: -273.467
Base-Backbone interact. energy: -0.417
local terms energy: -349.652179
where:
bonds (distance) C4'-P energy: -69.228
bonds (distance) P-C4' energy: -77.040
flat angles C4'-P-C4' energy: -76.965
flat angles P-C4'-P energy: -43.573
tors. eta vs tors. theta energy: -82.846
Dist. restrs. and SS energy: 3.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -977.582275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.582275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.082850 (E_RNA)
where:
Base-Base interactions energy: -635.502
where: short stacking energy: -257.503
Base-Backbone interact. energy: 0.783
local terms energy: -346.363598
where:
bonds (distance) C4'-P energy: -69.578
bonds (distance) P-C4' energy: -54.998
flat angles C4'-P-C4' energy: -82.875
flat angles P-C4'-P energy: -51.165
tors. eta vs tors. theta energy: -87.747
Dist. restrs. and SS energy: 3.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -912.254889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.254889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.249143 (E_RNA)
where:
Base-Base interactions energy: -580.019
where: short stacking energy: -233.067
Base-Backbone interact. energy: -2.139
local terms energy: -337.091355
where:
bonds (distance) C4'-P energy: -80.877
bonds (distance) P-C4' energy: -61.273
flat angles C4'-P-C4' energy: -75.356
flat angles P-C4'-P energy: -45.886
tors. eta vs tors. theta energy: -73.699
Dist. restrs. and SS energy: 6.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -839.958069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.958069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.196555 (E_RNA)
where:
Base-Base interactions energy: -551.880
where: short stacking energy: -229.173
Base-Backbone interact. energy: 0.193
local terms energy: -298.509805
where:
bonds (distance) C4'-P energy: -66.775
bonds (distance) P-C4' energy: -71.516
flat angles C4'-P-C4' energy: -59.457
flat angles P-C4'-P energy: -41.048
tors. eta vs tors. theta energy: -59.713
Dist. restrs. and SS energy: 10.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -787.995425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.995425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.563196 (E_RNA)
where:
Base-Base interactions energy: -506.147
where: short stacking energy: -206.600
Base-Backbone interact. energy: 0.428
local terms energy: -294.843631
where:
bonds (distance) C4'-P energy: -62.047
bonds (distance) P-C4' energy: -59.862
flat angles C4'-P-C4' energy: -70.300
flat angles P-C4'-P energy: -41.712
tors. eta vs tors. theta energy: -60.921
Dist. restrs. and SS energy: 12.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1276.526988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.526988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.554996 (E_RNA)
where:
Base-Base interactions energy: -847.896
where: short stacking energy: -362.414
Base-Backbone interact. energy: 0.220
local terms energy: -430.879700
where:
bonds (distance) C4'-P energy: -86.548
bonds (distance) P-C4' energy: -75.520
flat angles C4'-P-C4' energy: -90.343
flat angles P-C4'-P energy: -60.195
tors. eta vs tors. theta energy: -118.274
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1242.530550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.530550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.001894 (E_RNA)
where:
Base-Base interactions energy: -825.559
where: short stacking energy: -347.378
Base-Backbone interact. energy: -1.739
local terms energy: -417.704371
where:
bonds (distance) C4'-P energy: -88.039
bonds (distance) P-C4' energy: -74.817
flat angles C4'-P-C4' energy: -83.082
flat angles P-C4'-P energy: -57.547
tors. eta vs tors. theta energy: -114.219
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1220.185435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.185435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.282623 (E_RNA)
where:
Base-Base interactions energy: -816.230
where: short stacking energy: -340.069
Base-Backbone interact. energy: 0.163
local terms energy: -408.215377
where:
bonds (distance) C4'-P energy: -64.522
bonds (distance) P-C4' energy: -82.929
flat angles C4'-P-C4' energy: -89.060
flat angles P-C4'-P energy: -57.684
tors. eta vs tors. theta energy: -114.020
Dist. restrs. and SS energy: 4.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1156.768888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.768888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.210026 (E_RNA)
where:
Base-Base interactions energy: -760.874
where: short stacking energy: -323.857
Base-Backbone interact. energy: -1.053
local terms energy: -397.283459
where:
bonds (distance) C4'-P energy: -67.420
bonds (distance) P-C4' energy: -72.290
flat angles C4'-P-C4' energy: -85.107
flat angles P-C4'-P energy: -60.476
tors. eta vs tors. theta energy: -111.991
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: 5, replica: 7
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -1043.586210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.586210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.106349 (E_RNA)
where:
Base-Base interactions energy: -700.898
where: short stacking energy: -298.342
Base-Backbone interact. energy: -1.919
local terms energy: -345.289316
where:
bonds (distance) C4'-P energy: -65.238
bonds (distance) P-C4' energy: -69.833
flat angles C4'-P-C4' energy: -69.057
flat angles P-C4'-P energy: -52.344
tors. eta vs tors. theta energy: -88.817
Dist. restrs. and SS energy: 4.520 (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: 4
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -988.194842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.194842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.824333 (E_RNA)
where:
Base-Base interactions energy: -657.899
where: short stacking energy: -272.372
Base-Backbone interact. energy: -0.734
local terms energy: -342.191323
where:
bonds (distance) C4'-P energy: -67.202
bonds (distance) P-C4' energy: -66.507
flat angles C4'-P-C4' energy: -73.403
flat angles P-C4'-P energy: -46.246
tors. eta vs tors. theta energy: -88.833
Dist. restrs. and SS energy: 12.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -957.312976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.312976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.656741 (E_RNA)
where:
Base-Base interactions energy: -607.874
where: short stacking energy: -244.431
Base-Backbone interact. energy: -0.718
local terms energy: -358.064131
where:
bonds (distance) C4'-P energy: -67.628
bonds (distance) P-C4' energy: -74.649
flat angles C4'-P-C4' energy: -77.636
flat angles P-C4'-P energy: -62.289
tors. eta vs tors. theta energy: -75.862
Dist. restrs. and SS energy: 9.344 (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: 3
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -902.019994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.019994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.219584 (E_RNA)
where:
Base-Base interactions energy: -595.692
where: short stacking energy: -254.924
Base-Backbone interact. energy: 2.736
local terms energy: -315.262920
where:
bonds (distance) C4'-P energy: -67.033
bonds (distance) P-C4' energy: -63.201
flat angles C4'-P-C4' energy: -66.057
flat angles P-C4'-P energy: -45.424
tors. eta vs tors. theta energy: -73.548
Dist. restrs. and SS energy: 6.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -876.257426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.257426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.555381 (E_RNA)
where:
Base-Base interactions energy: -574.399
where: short stacking energy: -234.468
Base-Backbone interact. energy: -1.256
local terms energy: -308.900279
where:
bonds (distance) C4'-P energy: -64.979
bonds (distance) P-C4' energy: -65.321
flat angles C4'-P-C4' energy: -60.224
flat angles P-C4'-P energy: -49.758
tors. eta vs tors. theta energy: -68.619
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: 10, replica: 8
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -806.846959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.846959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.267977 (E_RNA)
where:
Base-Base interactions energy: -506.806
where: short stacking energy: -210.509
Base-Backbone interact. energy: -1.260
local terms energy: -305.201326
where:
bonds (distance) C4'-P energy: -61.640
bonds (distance) P-C4' energy: -55.527
flat angles C4'-P-C4' energy: -72.831
flat angles P-C4'-P energy: -45.978
tors. eta vs tors. theta energy: -69.226
Dist. restrs. and SS energy: 6.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1276.081701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.081701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.090561 (E_RNA)
where:
Base-Base interactions energy: -865.638
where: short stacking energy: -354.718
Base-Backbone interact. energy: 2.233
local terms energy: -414.685820
where:
bonds (distance) C4'-P energy: -84.029
bonds (distance) P-C4' energy: -78.180
flat angles C4'-P-C4' energy: -73.669
flat angles P-C4'-P energy: -59.076
tors. eta vs tors. theta energy: -119.732
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: 2, replica: 2
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -1241.846541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.846541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.488038 (E_RNA)
where:
Base-Base interactions energy: -820.028
where: short stacking energy: -330.057
Base-Backbone interact. energy: 0.610
local terms energy: -423.070029
where:
bonds (distance) C4'-P energy: -79.881
bonds (distance) P-C4' energy: -83.673
flat angles C4'-P-C4' energy: -81.603
flat angles P-C4'-P energy: -57.927
tors. eta vs tors. theta energy: -119.987
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: 3, replica: 5
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1199.963135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.963135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.904462 (E_RNA)
where:
Base-Base interactions energy: -799.112
where: short stacking energy: -328.868
Base-Backbone interact. energy: -0.752
local terms energy: -401.041127
where:
bonds (distance) C4'-P energy: -70.408
bonds (distance) P-C4' energy: -73.734
flat angles C4'-P-C4' energy: -87.936
flat angles P-C4'-P energy: -55.875
tors. eta vs tors. theta energy: -113.088
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1131.665052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.665052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.686085 (E_RNA)
where:
Base-Base interactions energy: -719.353
where: short stacking energy: -311.328
Base-Backbone interact. energy: -1.014
local terms energy: -413.318710
where:
bonds (distance) C4'-P energy: -70.999
bonds (distance) P-C4' energy: -82.786
flat angles C4'-P-C4' energy: -91.798
flat angles P-C4'-P energy: -54.003
tors. eta vs tors. theta energy: -113.732
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: 5, replica: 7
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -1109.663131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.663131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.973294 (E_RNA)
where:
Base-Base interactions energy: -737.901
where: short stacking energy: -322.209
Base-Backbone interact. energy: -0.346
local terms energy: -375.726346
where:
bonds (distance) C4'-P energy: -68.861
bonds (distance) P-C4' energy: -61.149
flat angles C4'-P-C4' energy: -82.653
flat angles P-C4'-P energy: -53.955
tors. eta vs tors. theta energy: -109.109
Dist. restrs. and SS energy: 4.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -990.109479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.109479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.669555 (E_RNA)
where:
Base-Base interactions energy: -638.373
where: short stacking energy: -272.039
Base-Backbone interact. energy: 0.356
local terms energy: -362.653423
where:
bonds (distance) C4'-P energy: -66.375
bonds (distance) P-C4' energy: -72.127
flat angles C4'-P-C4' energy: -77.392
flat angles P-C4'-P energy: -46.468
tors. eta vs tors. theta energy: -100.291
Dist. restrs. and SS energy: 10.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -907.036277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.036277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.960495 (E_RNA)
where:
Base-Base interactions energy: -589.124
where: short stacking energy: -241.654
Base-Backbone interact. energy: -1.828
local terms energy: -322.008327
where:
bonds (distance) C4'-P energy: -72.754
bonds (distance) P-C4' energy: -69.718
flat angles C4'-P-C4' energy: -82.110
flat angles P-C4'-P energy: -28.491
tors. eta vs tors. theta energy: -68.935
Dist. restrs. and SS energy: 5.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -894.360475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.360475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.136036 (E_RNA)
where:
Base-Base interactions energy: -589.957
where: short stacking energy: -249.349
Base-Backbone interact. energy: 0.726
local terms energy: -309.904824
where:
bonds (distance) C4'-P energy: -55.573
bonds (distance) P-C4' energy: -59.250
flat angles C4'-P-C4' energy: -79.801
flat angles P-C4'-P energy: -46.612
tors. eta vs tors. theta energy: -68.669
Dist. restrs. and SS energy: 4.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -793.872077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.872077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.777030 (E_RNA)
where:
Base-Base interactions energy: -505.299
where: short stacking energy: -198.362
Base-Backbone interact. energy: 0.035
local terms energy: -297.512614
where:
bonds (distance) C4'-P energy: -65.265
bonds (distance) P-C4' energy: -67.410
flat angles C4'-P-C4' energy: -67.934
flat angles P-C4'-P energy: -37.457
tors. eta vs tors. theta energy: -59.446
Dist. restrs. and SS energy: 8.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -806.684422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.684422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.694967 (E_RNA)
where:
Base-Base interactions energy: -527.264
where: short stacking energy: -210.077
Base-Backbone interact. energy: -0.485
local terms energy: -282.945731
where:
bonds (distance) C4'-P energy: -58.128
bonds (distance) P-C4' energy: -52.313
flat angles C4'-P-C4' energy: -63.973
flat angles P-C4'-P energy: -46.962
tors. eta vs tors. theta energy: -61.568
Dist. restrs. and SS energy: 4.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1292.469400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.469400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.369928 (E_RNA)
where:
Base-Base interactions energy: -851.776
where: short stacking energy: -367.690
Base-Backbone interact. energy: 3.467
local terms energy: -446.060939
where:
bonds (distance) C4'-P energy: -82.742
bonds (distance) P-C4' energy: -85.693
flat angles C4'-P-C4' energy: -86.342
flat angles P-C4'-P energy: -61.784
tors. eta vs tors. theta energy: -129.500
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1241.972474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.972474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.182870 (E_RNA)
where:
Base-Base interactions energy: -823.401
where: short stacking energy: -358.847
Base-Backbone interact. energy: -1.491
local terms energy: -418.290288
where:
bonds (distance) C4'-P energy: -67.929
bonds (distance) P-C4' energy: -79.916
flat angles C4'-P-C4' energy: -90.833
flat angles P-C4'-P energy: -59.878
tors. eta vs tors. theta energy: -119.735
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1198.509240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.509240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.920703 (E_RNA)
where:
Base-Base interactions energy: -784.305
where: short stacking energy: -326.939
Base-Backbone interact. energy: -1.558
local terms energy: -415.057780
where:
bonds (distance) C4'-P energy: -80.856
bonds (distance) P-C4' energy: -79.409
flat angles C4'-P-C4' energy: -74.164
flat angles P-C4'-P energy: -65.692
tors. eta vs tors. theta energy: -114.938
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1116.382994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.382994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.532061 (E_RNA)
where:
Base-Base interactions energy: -735.912
where: short stacking energy: -298.370
Base-Backbone interact. energy: -0.653
local terms energy: -381.966524
where:
bonds (distance) C4'-P energy: -82.251
bonds (distance) P-C4' energy: -75.280
flat angles C4'-P-C4' energy: -81.334
flat angles P-C4'-P energy: -42.210
tors. eta vs tors. theta energy: -100.892
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: 5, replica: 7
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -1066.709591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.709591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.633687 (E_RNA)
where:
Base-Base interactions energy: -703.347
where: short stacking energy: -305.229
Base-Backbone interact. energy: 0.272
local terms energy: -373.558807
where:
bonds (distance) C4'-P energy: -65.036
bonds (distance) P-C4' energy: -59.523
flat angles C4'-P-C4' energy: -88.914
flat angles P-C4'-P energy: -61.410
tors. eta vs tors. theta energy: -98.675
Dist. restrs. and SS energy: 9.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -951.793671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.793671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.297124 (E_RNA)
where:
Base-Base interactions energy: -625.374
where: short stacking energy: -261.192
Base-Backbone interact. energy: -0.891
local terms energy: -332.032190
where:
bonds (distance) C4'-P energy: -51.322
bonds (distance) P-C4' energy: -72.418
flat angles C4'-P-C4' energy: -75.904
flat angles P-C4'-P energy: -50.690
tors. eta vs tors. theta energy: -81.698
Dist. restrs. and SS energy: 6.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -942.465741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.465741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.462039 (E_RNA)
where:
Base-Base interactions energy: -620.058
where: short stacking energy: -263.969
Base-Backbone interact. energy: 6.087
local terms energy: -332.491537
where:
bonds (distance) C4'-P energy: -75.572
bonds (distance) P-C4' energy: -67.659
flat angles C4'-P-C4' energy: -65.219
flat angles P-C4'-P energy: -41.120
tors. eta vs tors. theta energy: -82.921
Dist. restrs. and SS energy: 3.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -889.987248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.987248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.275771 (E_RNA)
where:
Base-Base interactions energy: -563.627
where: short stacking energy: -233.583
Base-Backbone interact. energy: 3.440
local terms energy: -334.088884
where:
bonds (distance) C4'-P energy: -72.118
bonds (distance) P-C4' energy: -72.603
flat angles C4'-P-C4' energy: -69.528
flat angles P-C4'-P energy: -49.493
tors. eta vs tors. theta energy: -70.347
Dist. restrs. and SS energy: 4.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -831.148979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.148979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.120244 (E_RNA)
where:
Base-Base interactions energy: -541.715
where: short stacking energy: -214.865
Base-Backbone interact. energy: -0.937
local terms energy: -292.468647
where:
bonds (distance) C4'-P energy: -58.911
bonds (distance) P-C4' energy: -65.795
flat angles C4'-P-C4' energy: -64.196
flat angles P-C4'-P energy: -36.625
tors. eta vs tors. theta energy: -66.942
Dist. restrs. and SS energy: 3.971 (S_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: 117
Temperature: 1.350000
Total energy: -803.352061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.352061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.750667 (E_RNA)
where:
Base-Base interactions energy: -539.333
where: short stacking energy: -226.212
Base-Backbone interact. energy: -0.326
local terms energy: -273.091523
where:
bonds (distance) C4'-P energy: -53.456
bonds (distance) P-C4' energy: -64.558
flat angles C4'-P-C4' energy: -66.804
flat angles P-C4'-P energy: -40.042
tors. eta vs tors. theta energy: -48.232
Dist. restrs. and SS energy: 9.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1287.379754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.379754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.327580 (E_RNA)
where:
Base-Base interactions energy: -854.129
where: short stacking energy: -375.070
Base-Backbone interact. energy: -0.709
local terms energy: -433.490189
where:
bonds (distance) C4'-P energy: -66.168
bonds (distance) P-C4' energy: -86.809
flat angles C4'-P-C4' energy: -92.714
flat angles P-C4'-P energy: -60.339
tors. eta vs tors. theta energy: -127.461
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: 2, replica: 1
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1241.954218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.954218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.790675 (E_RNA)
where:
Base-Base interactions energy: -829.287
where: short stacking energy: -348.546
Base-Backbone interact. energy: -1.180
local terms energy: -412.323149
where:
bonds (distance) C4'-P energy: -73.844
bonds (distance) P-C4' energy: -75.756
flat angles C4'-P-C4' energy: -81.826
flat angles P-C4'-P energy: -67.455
tors. eta vs tors. theta energy: -113.441
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1193.970455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.970455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.040298 (E_RNA)
where:
Base-Base interactions energy: -793.322
where: short stacking energy: -341.850
Base-Backbone interact. energy: 0.407
local terms energy: -403.124971
where:
bonds (distance) C4'-P energy: -69.164
bonds (distance) P-C4' energy: -78.291
flat angles C4'-P-C4' energy: -85.611
flat angles P-C4'-P energy: -52.509
tors. eta vs tors. theta energy: -117.549
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: 4, replica: 9
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1138.394220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.394220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.810961 (E_RNA)
where:
Base-Base interactions energy: -751.873
where: short stacking energy: -310.649
Base-Backbone interact. energy: 0.271
local terms energy: -388.209191
where:
bonds (distance) C4'-P energy: -74.730
bonds (distance) P-C4' energy: -73.363
flat angles C4'-P-C4' energy: -86.804
flat angles P-C4'-P energy: -45.025
tors. eta vs tors. theta energy: -108.286
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: 5, replica: 7
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -1042.697323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.697323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.303745 (E_RNA)
where:
Base-Base interactions energy: -692.822
where: short stacking energy: -271.528
Base-Backbone interact. energy: 1.664
local terms energy: -355.145740
where:
bonds (distance) C4'-P energy: -70.248
bonds (distance) P-C4' energy: -70.692
flat angles C4'-P-C4' energy: -71.991
flat angles P-C4'-P energy: -61.943
tors. eta vs tors. theta energy: -80.270
Dist. restrs. and SS energy: 3.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -923.736658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.736658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.451818 (E_RNA)
where:
Base-Base interactions energy: -603.167
where: short stacking energy: -250.784
Base-Backbone interact. energy: 0.506
local terms energy: -326.791264
where:
bonds (distance) C4'-P energy: -70.357
bonds (distance) P-C4' energy: -66.993
flat angles C4'-P-C4' energy: -64.071
flat angles P-C4'-P energy: -55.701
tors. eta vs tors. theta energy: -69.669
Dist. restrs. and SS energy: 5.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -897.301249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.301249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.862781 (E_RNA)
where:
Base-Base interactions energy: -579.543
where: short stacking energy: -248.174
Base-Backbone interact. energy: 0.189
local terms energy: -324.508672
where:
bonds (distance) C4'-P energy: -57.727
bonds (distance) P-C4' energy: -68.893
flat angles C4'-P-C4' energy: -63.756
flat angles P-C4'-P energy: -61.872
tors. eta vs tors. theta energy: -72.261
Dist. restrs. and SS energy: 6.562 (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: 6
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -849.291193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.291193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.872768 (E_RNA)
where:
Base-Base interactions energy: -530.477
where: short stacking energy: -224.455
Base-Backbone interact. energy: -0.967
local terms energy: -322.429161
where:
bonds (distance) C4'-P energy: -71.971
bonds (distance) P-C4' energy: -62.220
flat angles C4'-P-C4' energy: -73.601
flat angles P-C4'-P energy: -43.501
tors. eta vs tors. theta energy: -71.135
Dist. restrs. and SS energy: 4.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -883.076903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.076903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.270534 (E_RNA)
where:
Base-Base interactions energy: -591.078
where: short stacking energy: -234.172
Base-Backbone interact. energy: -1.001
local terms energy: -295.192030
where:
bonds (distance) C4'-P energy: -49.407
bonds (distance) P-C4' energy: -57.521
flat angles C4'-P-C4' energy: -67.987
flat angles P-C4'-P energy: -43.438
tors. eta vs tors. theta energy: -76.838
Dist. restrs. and SS energy: 4.194 (S_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: -768.195988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.195988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.212643 (E_RNA)
where:
Base-Base interactions energy: -498.526
where: short stacking energy: -197.668
Base-Backbone interact. energy: -0.509
local terms energy: -278.178517
where:
bonds (distance) C4'-P energy: -59.225
bonds (distance) P-C4' energy: -67.241
flat angles C4'-P-C4' energy: -57.827
flat angles P-C4'-P energy: -39.775
tors. eta vs tors. theta energy: -54.111
Dist. restrs. and SS energy: 9.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1261.878760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.878760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.933287 (E_RNA)
where:
Base-Base interactions energy: -819.818
where: short stacking energy: -367.033
Base-Backbone interact. energy: -0.597
local terms energy: -444.518380
where:
bonds (distance) C4'-P energy: -84.982
bonds (distance) P-C4' energy: -80.377
flat angles C4'-P-C4' energy: -91.715
flat angles P-C4'-P energy: -64.463
tors. eta vs tors. theta energy: -122.982
Dist. restrs. and SS energy: 3.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1225.774351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.774351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.535191 (E_RNA)
where:
Base-Base interactions energy: -816.285
where: short stacking energy: -340.721
Base-Backbone interact. energy: -2.879
local terms energy: -407.371268
where:
bonds (distance) C4'-P energy: -72.506
bonds (distance) P-C4' energy: -80.762
flat angles C4'-P-C4' energy: -89.053
flat angles P-C4'-P energy: -53.852
tors. eta vs tors. theta energy: -111.198
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: 119
Temperature: 1.000000
Total energy: -1205.468040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.468040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.203897 (E_RNA)
where:
Base-Base interactions energy: -801.549
where: short stacking energy: -323.638
Base-Backbone interact. energy: -1.748
local terms energy: -404.906611
where:
bonds (distance) C4'-P energy: -72.352
bonds (distance) P-C4' energy: -84.289
flat angles C4'-P-C4' energy: -76.990
flat angles P-C4'-P energy: -63.415
tors. eta vs tors. theta energy: -107.861
Dist. restrs. and SS energy: 2.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1119.553719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.553719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.211994 (E_RNA)
where:
Base-Base interactions energy: -760.013
where: short stacking energy: -316.047
Base-Backbone interact. energy: 0.439
local terms energy: -361.637656
where:
bonds (distance) C4'-P energy: -69.082
bonds (distance) P-C4' energy: -65.306
flat angles C4'-P-C4' energy: -79.170
flat angles P-C4'-P energy: -46.579
tors. eta vs tors. theta energy: -101.500
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -1050.299724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.299724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.587025 (E_RNA)
where:
Base-Base interactions energy: -685.958
where: short stacking energy: -287.919
Base-Backbone interact. energy: -0.803
local terms energy: -365.826528
where:
bonds (distance) C4'-P energy: -75.118
bonds (distance) P-C4' energy: -64.744
flat angles C4'-P-C4' energy: -74.466
flat angles P-C4'-P energy: -57.173
tors. eta vs tors. theta energy: -94.325
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -953.795492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.795492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.155984 (E_RNA)
where:
Base-Base interactions energy: -632.202
where: short stacking energy: -254.934
Base-Backbone interact. energy: -0.732
local terms energy: -328.222223
where:
bonds (distance) C4'-P energy: -67.359
bonds (distance) P-C4' energy: -68.585
flat angles C4'-P-C4' energy: -60.903
flat angles P-C4'-P energy: -56.046
tors. eta vs tors. theta energy: -75.329
Dist. restrs. and SS energy: 7.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -920.043253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.043253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.580143 (E_RNA)
where:
Base-Base interactions energy: -618.725
where: short stacking energy: -259.574
Base-Backbone interact. energy: 1.637
local terms energy: -308.491528
where:
bonds (distance) C4'-P energy: -58.617
bonds (distance) P-C4' energy: -62.446
flat angles C4'-P-C4' energy: -69.294
flat angles P-C4'-P energy: -44.642
tors. eta vs tors. theta energy: -73.492
Dist. restrs. and SS energy: 5.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -895.403321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.403321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.587333 (E_RNA)
where:
Base-Base interactions energy: -586.679
where: short stacking energy: -243.822
Base-Backbone interact. energy: 1.432
local terms energy: -313.340534
where:
bonds (distance) C4'-P energy: -66.445
bonds (distance) P-C4' energy: -66.974
flat angles C4'-P-C4' energy: -75.462
flat angles P-C4'-P energy: -39.338
tors. eta vs tors. theta energy: -65.121
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: 9, replica: 6
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -850.579634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.579634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.776155 (E_RNA)
where:
Base-Base interactions energy: -561.573
where: short stacking energy: -227.351
Base-Backbone interact. energy: 0.163
local terms energy: -295.365911
where:
bonds (distance) C4'-P energy: -54.898
bonds (distance) P-C4' energy: -65.631
flat angles C4'-P-C4' energy: -73.473
flat angles P-C4'-P energy: -43.969
tors. eta vs tors. theta energy: -57.396
Dist. restrs. and SS energy: 6.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -751.210699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.210699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.455171 (E_RNA)
where:
Base-Base interactions energy: -481.134
where: short stacking energy: -191.875
Base-Backbone interact. energy: 1.278
local terms energy: -282.599011
where:
bonds (distance) C4'-P energy: -74.026
bonds (distance) P-C4' energy: -70.417
flat angles C4'-P-C4' energy: -62.413
flat angles P-C4'-P energy: -35.637
tors. eta vs tors. theta energy: -40.107
Dist. restrs. and SS energy: 11.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1279.293072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.293072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.987912 (E_RNA)
where:
Base-Base interactions energy: -862.044
where: short stacking energy: -346.896
Base-Backbone interact. energy: -0.140
local terms energy: -417.803745
where:
bonds (distance) C4'-P energy: -76.017
bonds (distance) P-C4' energy: -68.154
flat angles C4'-P-C4' energy: -94.286
flat angles P-C4'-P energy: -67.962
tors. eta vs tors. theta energy: -111.385
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: 5
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1251.074625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.074625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.473693 (E_RNA)
where:
Base-Base interactions energy: -810.588
where: short stacking energy: -352.131
Base-Backbone interact. energy: -1.829
local terms energy: -440.056401
where:
bonds (distance) C4'-P energy: -85.822
bonds (distance) P-C4' energy: -85.649
flat angles C4'-P-C4' energy: -86.609
flat angles P-C4'-P energy: -55.233
tors. eta vs tors. theta energy: -126.742
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1227.469790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.469790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.311994 (E_RNA)
where:
Base-Base interactions energy: -822.444
where: short stacking energy: -340.132
Base-Backbone interact. energy: -1.510
local terms energy: -404.358287
where:
bonds (distance) C4'-P energy: -73.057
bonds (distance) P-C4' energy: -80.103
flat angles C4'-P-C4' energy: -82.973
flat angles P-C4'-P energy: -59.318
tors. eta vs tors. theta energy: -108.907
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -1101.614627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.614627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.955517 (E_RNA)
where:
Base-Base interactions energy: -715.186
where: short stacking energy: -310.637
Base-Backbone interact. energy: -0.999
local terms energy: -386.770273
where:
bonds (distance) C4'-P energy: -63.151
bonds (distance) P-C4' energy: -69.048
flat angles C4'-P-C4' energy: -87.043
flat angles P-C4'-P energy: -57.827
tors. eta vs tors. theta energy: -109.702
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: 5, replica: 7
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -1077.583384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.583384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.755298 (E_RNA)
where:
Base-Base interactions energy: -693.471
where: short stacking energy: -305.090
Base-Backbone interact. energy: -2.204
local terms energy: -385.080127
where:
bonds (distance) C4'-P energy: -75.270
bonds (distance) P-C4' energy: -79.062
flat angles C4'-P-C4' energy: -80.432
flat angles P-C4'-P energy: -54.867
tors. eta vs tors. theta energy: -95.448
Dist. restrs. and SS energy: 3.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -978.173189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.173189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.073226 (E_RNA)
where:
Base-Base interactions energy: -649.957
where: short stacking energy: -268.296
Base-Backbone interact. energy: -2.273
local terms energy: -329.842807
where:
bonds (distance) C4'-P energy: -71.558
bonds (distance) P-C4' energy: -58.707
flat angles C4'-P-C4' energy: -68.025
flat angles P-C4'-P energy: -42.230
tors. eta vs tors. theta energy: -89.323
Dist. restrs. and SS energy: 3.900 (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: 10
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -937.706295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.706295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.448619 (E_RNA)
where:
Base-Base interactions energy: -609.525
where: short stacking energy: -243.981
Base-Backbone interact. energy: -2.318
local terms energy: -331.606256
where:
bonds (distance) C4'-P energy: -72.101
bonds (distance) P-C4' energy: -63.138
flat angles C4'-P-C4' energy: -68.833
flat angles P-C4'-P energy: -48.016
tors. eta vs tors. theta energy: -79.518
Dist. restrs. and SS energy: 5.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -853.388166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.388166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.118751 (E_RNA)
where:
Base-Base interactions energy: -535.941
where: short stacking energy: -225.322
Base-Backbone interact. energy: -0.741
local terms energy: -325.437184
where:
bonds (distance) C4'-P energy: -60.943
bonds (distance) P-C4' energy: -67.992
flat angles C4'-P-C4' energy: -79.383
flat angles P-C4'-P energy: -42.142
tors. eta vs tors. theta energy: -74.977
Dist. restrs. and SS energy: 8.731 (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: 6
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -836.819704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.819704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.832196 (E_RNA)
where:
Base-Base interactions energy: -545.215
where: short stacking energy: -220.591
Base-Backbone interact. energy: 0.591
local terms energy: -300.208295
where:
bonds (distance) C4'-P energy: -73.104
bonds (distance) P-C4' energy: -62.048
flat angles C4'-P-C4' energy: -63.727
flat angles P-C4'-P energy: -39.567
tors. eta vs tors. theta energy: -61.761
Dist. restrs. and SS energy: 8.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -784.991002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.991002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.126420 (E_RNA)
where:
Base-Base interactions energy: -521.612
where: short stacking energy: -201.348
Base-Backbone interact. energy: 4.603
local terms energy: -278.117236
where:
bonds (distance) C4'-P energy: -63.965
bonds (distance) P-C4' energy: -66.802
flat angles C4'-P-C4' energy: -49.559
flat angles P-C4'-P energy: -41.090
tors. eta vs tors. theta energy: -56.701
Dist. restrs. and SS energy: 10.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1287.295415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.295415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.657850 (E_RNA)
where:
Base-Base interactions energy: -869.096
where: short stacking energy: -345.799
Base-Backbone interact. energy: 2.928
local terms energy: -422.489839
where:
bonds (distance) C4'-P energy: -68.575
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -90.009
flat angles P-C4'-P energy: -59.933
tors. eta vs tors. theta energy: -122.561
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: 2, replica: 1
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1239.317079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.317079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.478030 (E_RNA)
where:
Base-Base interactions energy: -826.797
where: short stacking energy: -332.111
Base-Backbone interact. energy: 1.340
local terms energy: -416.021315
where:
bonds (distance) C4'-P energy: -79.754
bonds (distance) P-C4' energy: -84.531
flat angles C4'-P-C4' energy: -83.678
flat angles P-C4'-P energy: -52.428
tors. eta vs tors. theta energy: -115.631
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: 3, replica: 5
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1204.439511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.439511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.439890 (E_RNA)
where:
Base-Base interactions energy: -785.435
where: short stacking energy: -348.609
Base-Backbone interact. energy: -0.434
local terms energy: -421.571474
where:
bonds (distance) C4'-P energy: -74.585
bonds (distance) P-C4' energy: -77.827
flat angles C4'-P-C4' energy: -84.628
flat angles P-C4'-P energy: -58.096
tors. eta vs tors. theta energy: -126.436
Dist. restrs. and SS energy: 3.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1118.797049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.797049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.425149 (E_RNA)
where:
Base-Base interactions energy: -728.582
where: short stacking energy: -315.877
Base-Backbone interact. energy: -1.241
local terms energy: -389.602863
where:
bonds (distance) C4'-P energy: -65.310
bonds (distance) P-C4' energy: -84.531
flat angles C4'-P-C4' energy: -66.122
flat angles P-C4'-P energy: -60.340
tors. eta vs tors. theta energy: -113.299
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -1044.126517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.126517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.017997 (E_RNA)
where:
Base-Base interactions energy: -687.393
where: short stacking energy: -283.780
Base-Backbone interact. energy: -1.565
local terms energy: -358.059214
where:
bonds (distance) C4'-P energy: -76.242
bonds (distance) P-C4' energy: -63.508
flat angles C4'-P-C4' energy: -78.312
flat angles P-C4'-P energy: -52.178
tors. eta vs tors. theta energy: -87.820
Dist. restrs. and SS energy: 2.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -994.191854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.191854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.778888 (E_RNA)
where:
Base-Base interactions energy: -655.819
where: short stacking energy: -276.679
Base-Backbone interact. energy: 1.684
local terms energy: -344.643542
where:
bonds (distance) C4'-P energy: -50.261
bonds (distance) P-C4' energy: -71.956
flat angles C4'-P-C4' energy: -74.560
flat angles P-C4'-P energy: -51.837
tors. eta vs tors. theta energy: -96.030
Dist. restrs. and SS energy: 4.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -942.786669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.786669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.216172 (E_RNA)
where:
Base-Base interactions energy: -601.635
where: short stacking energy: -262.634
Base-Backbone interact. energy: 0.317
local terms energy: -346.898956
where:
bonds (distance) C4'-P energy: -61.329
bonds (distance) P-C4' energy: -80.215
flat angles C4'-P-C4' energy: -78.391
flat angles P-C4'-P energy: -52.347
tors. eta vs tors. theta energy: -74.617
Dist. restrs. and SS energy: 5.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -886.545783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.545783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.507117 (E_RNA)
where:
Base-Base interactions energy: -565.276
where: short stacking energy: -236.463
Base-Backbone interact. energy: -1.610
local terms energy: -324.620810
where:
bonds (distance) C4'-P energy: -61.293
bonds (distance) P-C4' energy: -59.717
flat angles C4'-P-C4' energy: -74.494
flat angles P-C4'-P energy: -48.833
tors. eta vs tors. theta energy: -80.284
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: 3
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -864.465874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.465874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.868999 (E_RNA)
where:
Base-Base interactions energy: -597.329
where: short stacking energy: -244.705
Base-Backbone interact. energy: -0.991
local terms energy: -271.548733
where:
bonds (distance) C4'-P energy: -40.098
bonds (distance) P-C4' energy: -55.343
flat angles C4'-P-C4' energy: -71.806
flat angles P-C4'-P energy: -36.078
tors. eta vs tors. theta energy: -68.224
Dist. restrs. and SS energy: 5.403 (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: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -794.944529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.944529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.354360 (E_RNA)
where:
Base-Base interactions energy: -517.437
where: short stacking energy: -191.209
Base-Backbone interact. energy: -0.018
local terms energy: -286.898633
where:
bonds (distance) C4'-P energy: -65.434
bonds (distance) P-C4' energy: -63.314
flat angles C4'-P-C4' energy: -65.521
flat angles P-C4'-P energy: -33.096
tors. eta vs tors. theta energy: -59.533
Dist. restrs. and SS energy: 9.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1310.024674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.024674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.158178 (E_RNA)
where:
Base-Base interactions energy: -863.578
where: short stacking energy: -365.998
Base-Backbone interact. energy: -2.457
local terms energy: -446.123012
where:
bonds (distance) C4'-P energy: -84.186
bonds (distance) P-C4' energy: -81.859
flat angles C4'-P-C4' energy: -89.605
flat angles P-C4'-P energy: -60.792
tors. eta vs tors. theta energy: -129.681
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1260.867610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.867610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.670382 (E_RNA)
where:
Base-Base interactions energy: -851.474
where: short stacking energy: -366.516
Base-Backbone interact. energy: -1.484
local terms energy: -410.712188
where:
bonds (distance) C4'-P energy: -72.527
bonds (distance) P-C4' energy: -75.330
flat angles C4'-P-C4' energy: -84.742
flat angles P-C4'-P energy: -62.466
tors. eta vs tors. theta energy: -115.647
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -1216.416578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.416578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.144247 (E_RNA)
where:
Base-Base interactions energy: -807.054
where: short stacking energy: -354.645
Base-Backbone interact. energy: -0.821
local terms energy: -410.269793
where:
bonds (distance) C4'-P energy: -73.848
bonds (distance) P-C4' energy: -73.066
flat angles C4'-P-C4' energy: -91.214
flat angles P-C4'-P energy: -57.087
tors. eta vs tors. theta energy: -115.055
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1111.379029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.379029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.463632 (E_RNA)
where:
Base-Base interactions energy: -737.334
where: short stacking energy: -321.874
Base-Backbone interact. energy: -1.337
local terms energy: -373.792412
where:
bonds (distance) C4'-P energy: -68.171
bonds (distance) P-C4' energy: -64.952
flat angles C4'-P-C4' energy: -87.340
flat angles P-C4'-P energy: -45.614
tors. eta vs tors. theta energy: -107.715
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: 5, replica: 4
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -1013.838488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.838488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.506054 (E_RNA)
where:
Base-Base interactions energy: -661.504
where: short stacking energy: -282.573
Base-Backbone interact. energy: -0.640
local terms energy: -355.362118
where:
bonds (distance) C4'-P energy: -68.508
bonds (distance) P-C4' energy: -69.429
flat angles C4'-P-C4' energy: -76.544
flat angles P-C4'-P energy: -53.196
tors. eta vs tors. theta energy: -87.686
Dist. restrs. and SS energy: 3.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -1006.356157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.356157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.039107 (E_RNA)
where:
Base-Base interactions energy: -666.236
where: short stacking energy: -278.727
Base-Backbone interact. energy: -0.304
local terms energy: -342.498967
where:
bonds (distance) C4'-P energy: -57.796
bonds (distance) P-C4' energy: -60.157
flat angles C4'-P-C4' energy: -71.908
flat angles P-C4'-P energy: -62.413
tors. eta vs tors. theta energy: -90.226
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -894.817752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.817752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.716651 (E_RNA)
where:
Base-Base interactions energy: -577.707
where: short stacking energy: -236.280
Base-Backbone interact. energy: -1.587
local terms energy: -323.422737
where:
bonds (distance) C4'-P energy: -61.808
bonds (distance) P-C4' energy: -71.955
flat angles C4'-P-C4' energy: -74.352
flat angles P-C4'-P energy: -47.703
tors. eta vs tors. theta energy: -67.604
Dist. restrs. and SS energy: 7.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -883.702433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.702433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.385743 (E_RNA)
where:
Base-Base interactions energy: -584.745
where: short stacking energy: -224.276
Base-Backbone interact. energy: -1.214
local terms energy: -302.426692
where:
bonds (distance) C4'-P energy: -59.705
bonds (distance) P-C4' energy: -60.357
flat angles C4'-P-C4' energy: -69.587
flat angles P-C4'-P energy: -38.654
tors. eta vs tors. theta energy: -74.123
Dist. restrs. and SS energy: 4.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -851.741745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.741745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.907577 (E_RNA)
where:
Base-Base interactions energy: -552.477
where: short stacking energy: -212.475
Base-Backbone interact. energy: 3.827
local terms energy: -306.257573
where:
bonds (distance) C4'-P energy: -61.250
bonds (distance) P-C4' energy: -67.453
flat angles C4'-P-C4' energy: -66.121
flat angles P-C4'-P energy: -42.208
tors. eta vs tors. theta energy: -69.225
Dist. restrs. and SS energy: 3.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -772.744052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.744052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.101570 (E_RNA)
where:
Base-Base interactions energy: -499.716
where: short stacking energy: -193.394
Base-Backbone interact. energy: 2.500
local terms energy: -283.885883
where:
bonds (distance) C4'-P energy: -59.046
bonds (distance) P-C4' energy: -62.067
flat angles C4'-P-C4' energy: -56.288
flat angles P-C4'-P energy: -44.089
tors. eta vs tors. theta energy: -62.395
Dist. restrs. and SS energy: 8.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1304.531522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.531522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.493425 (E_RNA)
where:
Base-Base interactions energy: -854.859
where: short stacking energy: -365.605
Base-Backbone interact. energy: -0.853
local terms energy: -450.781955
where:
bonds (distance) C4'-P energy: -83.150
bonds (distance) P-C4' energy: -76.998
flat angles C4'-P-C4' energy: -96.140
flat angles P-C4'-P energy: -61.050
tors. eta vs tors. theta energy: -133.444
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: 2, replica: 5
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1277.027290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.027290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.770651 (E_RNA)
where:
Base-Base interactions energy: -847.574
where: short stacking energy: -366.382
Base-Backbone interact. energy: -1.581
local terms energy: -430.615113
where:
bonds (distance) C4'-P energy: -84.839
bonds (distance) P-C4' energy: -90.295
flat angles C4'-P-C4' energy: -88.861
flat angles P-C4'-P energy: -49.544
tors. eta vs tors. theta energy: -117.076
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: 3, replica: 2
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1232.995319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.995319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.376550 (E_RNA)
where:
Base-Base interactions energy: -820.654
where: short stacking energy: -344.784
Base-Backbone interact. energy: -0.954
local terms energy: -411.768573
where:
bonds (distance) C4'-P energy: -65.137
bonds (distance) P-C4' energy: -82.743
flat angles C4'-P-C4' energy: -86.096
flat angles P-C4'-P energy: -59.647
tors. eta vs tors. theta energy: -118.146
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: 123
Temperature: 1.050000
Total energy: -1102.841597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.841597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.269846 (E_RNA)
where:
Base-Base interactions energy: -735.829
where: short stacking energy: -305.236
Base-Backbone interact. energy: 2.437
local terms energy: -370.878349
where:
bonds (distance) C4'-P energy: -66.331
bonds (distance) P-C4' energy: -73.913
flat angles C4'-P-C4' energy: -79.486
flat angles P-C4'-P energy: -47.575
tors. eta vs tors. theta energy: -103.573
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: 5, replica: 4
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -1021.143297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.143297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.258484 (E_RNA)
where:
Base-Base interactions energy: -665.952
where: short stacking energy: -267.066
Base-Backbone interact. energy: -0.802
local terms energy: -362.504773
where:
bonds (distance) C4'-P energy: -69.991
bonds (distance) P-C4' energy: -70.688
flat angles C4'-P-C4' energy: -80.487
flat angles P-C4'-P energy: -50.897
tors. eta vs tors. theta energy: -90.441
Dist. restrs. and SS energy: 8.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -963.035276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.035276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.331259 (E_RNA)
where:
Base-Base interactions energy: -627.938
where: short stacking energy: -259.535
Base-Backbone interact. energy: 2.986
local terms energy: -341.379641
where:
bonds (distance) C4'-P energy: -60.780
bonds (distance) P-C4' energy: -76.324
flat angles C4'-P-C4' energy: -76.357
flat angles P-C4'-P energy: -50.127
tors. eta vs tors. theta energy: -77.792
Dist. restrs. and SS energy: 3.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -982.254167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.254167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.169083 (E_RNA)
where:
Base-Base interactions energy: -640.937
where: short stacking energy: -240.957
Base-Backbone interact. energy: 3.638
local terms energy: -347.869825
where:
bonds (distance) C4'-P energy: -69.950
bonds (distance) P-C4' energy: -74.161
flat angles C4'-P-C4' energy: -74.431
flat angles P-C4'-P energy: -47.783
tors. eta vs tors. theta energy: -81.544
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -915.824261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.824261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.402790 (E_RNA)
where:
Base-Base interactions energy: -599.505
where: short stacking energy: -246.338
Base-Backbone interact. energy: 0.123
local terms energy: -324.020512
where:
bonds (distance) C4'-P energy: -61.827
bonds (distance) P-C4' energy: -51.181
flat angles C4'-P-C4' energy: -75.258
flat angles P-C4'-P energy: -51.540
tors. eta vs tors. theta energy: -84.215
Dist. restrs. and SS energy: 7.579 (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: 3
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -872.996941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.996941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.022029 (E_RNA)
where:
Base-Base interactions energy: -578.437
where: short stacking energy: -213.594
Base-Backbone interact. energy: -1.018
local terms energy: -298.567233
where:
bonds (distance) C4'-P energy: -55.343
bonds (distance) P-C4' energy: -63.515
flat angles C4'-P-C4' energy: -64.446
flat angles P-C4'-P energy: -44.372
tors. eta vs tors. theta energy: -70.892
Dist. restrs. and SS energy: 5.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -788.571482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.571482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.127821 (E_RNA)
where:
Base-Base interactions energy: -518.314
where: short stacking energy: -204.567
Base-Backbone interact. energy: -0.716
local terms energy: -281.097499
where:
bonds (distance) C4'-P energy: -71.968
bonds (distance) P-C4' energy: -46.551
flat angles C4'-P-C4' energy: -68.059
flat angles P-C4'-P energy: -38.936
tors. eta vs tors. theta energy: -55.583
Dist. restrs. and SS energy: 11.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1293.238106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.238106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.659652 (E_RNA)
where:
Base-Base interactions energy: -857.811
where: short stacking energy: -355.385
Base-Backbone interact. energy: -1.719
local terms energy: -436.129572
where:
bonds (distance) C4'-P energy: -75.461
bonds (distance) P-C4' energy: -76.441
flat angles C4'-P-C4' energy: -86.348
flat angles P-C4'-P energy: -70.444
tors. eta vs tors. theta energy: -127.435
Dist. restrs. and SS energy: 2.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -1248.464722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.464722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.365149 (E_RNA)
where:
Base-Base interactions energy: -822.240
where: short stacking energy: -347.547
Base-Backbone interact. energy: -1.534
local terms energy: -427.591550
where:
bonds (distance) C4'-P energy: -80.066
bonds (distance) P-C4' energy: -72.065
flat angles C4'-P-C4' energy: -91.931
flat angles P-C4'-P energy: -67.224
tors. eta vs tors. theta energy: -116.306
Dist. restrs. and SS energy: 2.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1207.397416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.397416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.449147 (E_RNA)
where:
Base-Base interactions energy: -798.950
where: short stacking energy: -323.073
Base-Backbone interact. energy: -1.636
local terms energy: -409.862416
where:
bonds (distance) C4'-P energy: -68.635
bonds (distance) P-C4' energy: -78.303
flat angles C4'-P-C4' energy: -87.896
flat angles P-C4'-P energy: -63.018
tors. eta vs tors. theta energy: -112.011
Dist. restrs. and SS energy: 3.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1094.359522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.359522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.856125 (E_RNA)
where:
Base-Base interactions energy: -731.339
where: short stacking energy: -319.272
Base-Backbone interact. energy: -1.100
local terms energy: -363.416452
where:
bonds (distance) C4'-P energy: -62.962
bonds (distance) P-C4' energy: -64.581
flat angles C4'-P-C4' energy: -73.624
flat angles P-C4'-P energy: -54.736
tors. eta vs tors. theta energy: -107.513
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: 5, replica: 4
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -978.561695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.561695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.327947 (E_RNA)
where:
Base-Base interactions energy: -627.565
where: short stacking energy: -275.066
Base-Backbone interact. energy: 0.554
local terms energy: -353.316698
where:
bonds (distance) C4'-P energy: -70.999
bonds (distance) P-C4' energy: -72.815
flat angles C4'-P-C4' energy: -78.731
flat angles P-C4'-P energy: -51.795
tors. eta vs tors. theta energy: -78.976
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -966.566522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.566522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.758425 (E_RNA)
where:
Base-Base interactions energy: -614.736
where: short stacking energy: -249.942
Base-Backbone interact. energy: -0.400
local terms energy: -355.622212
where:
bonds (distance) C4'-P energy: -75.071
bonds (distance) P-C4' energy: -78.349
flat angles C4'-P-C4' energy: -64.097
flat angles P-C4'-P energy: -57.651
tors. eta vs tors. theta energy: -80.454
Dist. restrs. and SS energy: 4.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -931.478951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.478951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.962164 (E_RNA)
where:
Base-Base interactions energy: -592.630
where: short stacking energy: -260.793
Base-Backbone interact. energy: -1.359
local terms energy: -340.973411
where:
bonds (distance) C4'-P energy: -65.900
bonds (distance) P-C4' energy: -56.486
flat angles C4'-P-C4' energy: -78.843
flat angles P-C4'-P energy: -55.171
tors. eta vs tors. theta energy: -84.573
Dist. restrs. and SS energy: 3.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -888.701847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.701847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.020466 (E_RNA)
where:
Base-Base interactions energy: -607.068
where: short stacking energy: -231.525
Base-Backbone interact. energy: -0.341
local terms energy: -289.611219
where:
bonds (distance) C4'-P energy: -60.031
bonds (distance) P-C4' energy: -44.655
flat angles C4'-P-C4' energy: -67.888
flat angles P-C4'-P energy: -56.452
tors. eta vs tors. theta energy: -60.586
Dist. restrs. and SS energy: 8.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -882.786513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.786513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.840052 (E_RNA)
where:
Base-Base interactions energy: -563.865
where: short stacking energy: -229.324
Base-Backbone interact. energy: -1.013
local terms energy: -328.962381
where:
bonds (distance) C4'-P energy: -68.809
bonds (distance) P-C4' energy: -70.351
flat angles C4'-P-C4' energy: -76.367
flat angles P-C4'-P energy: -51.543
tors. eta vs tors. theta energy: -61.892
Dist. restrs. and SS energy: 11.054 (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: 8
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -784.049601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.049601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.028476 (E_RNA)
where:
Base-Base interactions energy: -494.060
where: short stacking energy: -187.315
Base-Backbone interact. energy: 1.345
local terms energy: -297.313132
where:
bonds (distance) C4'-P energy: -61.068
bonds (distance) P-C4' energy: -57.407
flat angles C4'-P-C4' energy: -76.265
flat angles P-C4'-P energy: -38.704
tors. eta vs tors. theta energy: -63.870
Dist. restrs. and SS energy: 5.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1292.856406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.856406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.521687 (E_RNA)
where:
Base-Base interactions energy: -866.426
where: short stacking energy: -372.345
Base-Backbone interact. energy: -1.192
local terms energy: -426.903350
where:
bonds (distance) C4'-P energy: -77.426
bonds (distance) P-C4' energy: -70.407
flat angles C4'-P-C4' energy: -89.591
flat angles P-C4'-P energy: -65.446
tors. eta vs tors. theta energy: -124.034
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1243.418797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.418797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.348899 (E_RNA)
where:
Base-Base interactions energy: -821.657
where: short stacking energy: -355.937
Base-Backbone interact. energy: -2.884
local terms energy: -419.807321
where:
bonds (distance) C4'-P energy: -74.585
bonds (distance) P-C4' energy: -81.872
flat angles C4'-P-C4' energy: -77.204
flat angles P-C4'-P energy: -61.631
tors. eta vs tors. theta energy: -124.516
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: 3, replica: 2
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1171.362496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.362496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.907540 (E_RNA)
where:
Base-Base interactions energy: -766.310
where: short stacking energy: -300.182
Base-Backbone interact. energy: 0.696
local terms energy: -407.293795
where:
bonds (distance) C4'-P energy: -75.203
bonds (distance) P-C4' energy: -76.355
flat angles C4'-P-C4' energy: -85.506
flat angles P-C4'-P energy: -60.425
tors. eta vs tors. theta energy: -109.805
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -1083.015098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.015098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.805203 (E_RNA)
where:
Base-Base interactions energy: -701.649
where: short stacking energy: -301.737
Base-Backbone interact. energy: -0.567
local terms energy: -381.588962
where:
bonds (distance) C4'-P energy: -68.738
bonds (distance) P-C4' energy: -67.176
flat angles C4'-P-C4' energy: -87.559
flat angles P-C4'-P energy: -56.392
tors. eta vs tors. theta energy: -101.724
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: 5, replica: 4
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -1026.370234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.370234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.021033 (E_RNA)
where:
Base-Base interactions energy: -674.641
where: short stacking energy: -268.898
Base-Backbone interact. energy: -1.843
local terms energy: -358.536446
where:
bonds (distance) C4'-P energy: -64.103
bonds (distance) P-C4' energy: -70.465
flat angles C4'-P-C4' energy: -82.467
flat angles P-C4'-P energy: -49.303
tors. eta vs tors. theta energy: -92.199
Dist. restrs. and SS energy: 8.651 (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: 6
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -961.696542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.696542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.365905 (E_RNA)
where:
Base-Base interactions energy: -610.277
where: short stacking energy: -239.006
Base-Backbone interact. energy: -0.961
local terms energy: -359.127242
where:
bonds (distance) C4'-P energy: -70.276
bonds (distance) P-C4' energy: -75.470
flat angles C4'-P-C4' energy: -74.491
flat angles P-C4'-P energy: -58.562
tors. eta vs tors. theta energy: -80.328
Dist. restrs. and SS energy: 8.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -957.610388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.610388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.629314 (E_RNA)
where:
Base-Base interactions energy: -619.400
where: short stacking energy: -267.763
Base-Backbone interact. energy: 1.196
local terms energy: -344.424774
where:
bonds (distance) C4'-P energy: -53.339
bonds (distance) P-C4' energy: -66.640
flat angles C4'-P-C4' energy: -80.848
flat angles P-C4'-P energy: -46.020
tors. eta vs tors. theta energy: -97.578
Dist. restrs. and SS energy: 5.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -898.427322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.427322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.723208 (E_RNA)
where:
Base-Base interactions energy: -552.146
where: short stacking energy: -215.289
Base-Backbone interact. energy: 0.594
local terms energy: -354.171702
where:
bonds (distance) C4'-P energy: -70.644
bonds (distance) P-C4' energy: -75.405
flat angles C4'-P-C4' energy: -78.547
flat angles P-C4'-P energy: -52.516
tors. eta vs tors. theta energy: -77.060
Dist. restrs. and SS energy: 7.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -883.529069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.529069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.542699 (E_RNA)
where:
Base-Base interactions energy: -563.962
where: short stacking energy: -237.873
Base-Backbone interact. energy: -3.367
local terms energy: -319.214083
where:
bonds (distance) C4'-P energy: -53.928
bonds (distance) P-C4' energy: -73.780
flat angles C4'-P-C4' energy: -74.237
flat angles P-C4'-P energy: -43.015
tors. eta vs tors. theta energy: -74.254
Dist. restrs. and SS energy: 3.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -812.091459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.091459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.645730 (E_RNA)
where:
Base-Base interactions energy: -550.673
where: short stacking energy: -214.727
Base-Backbone interact. energy: -0.675
local terms energy: -269.297627
where:
bonds (distance) C4'-P energy: -40.367
bonds (distance) P-C4' energy: -64.578
flat angles C4'-P-C4' energy: -65.304
flat angles P-C4'-P energy: -38.395
tors. eta vs tors. theta energy: -60.654
Dist. restrs. and SS energy: 8.554 (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: 1
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1289.769616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.769616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.449924 (E_RNA)
where:
Base-Base interactions energy: -852.764
where: short stacking energy: -362.768
Base-Backbone interact. energy: 1.621
local terms energy: -440.306507
where:
bonds (distance) C4'-P energy: -74.268
bonds (distance) P-C4' energy: -89.324
flat angles C4'-P-C4' energy: -88.775
flat angles P-C4'-P energy: -65.791
tors. eta vs tors. theta energy: -122.149
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: 2, replica: 5
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1245.015947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.015947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.224843 (E_RNA)
where:
Base-Base interactions energy: -815.917
where: short stacking energy: -332.222
Base-Backbone interact. energy: -1.698
local terms energy: -429.610017
where:
bonds (distance) C4'-P energy: -76.604
bonds (distance) P-C4' energy: -82.770
flat angles C4'-P-C4' energy: -94.944
flat angles P-C4'-P energy: -60.429
tors. eta vs tors. theta energy: -114.863
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1200.229229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.229229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.831549 (E_RNA)
where:
Base-Base interactions energy: -802.472
where: short stacking energy: -329.374
Base-Backbone interact. energy: -0.323
local terms energy: -399.036811
where:
bonds (distance) C4'-P energy: -69.155
bonds (distance) P-C4' energy: -78.634
flat angles C4'-P-C4' energy: -93.563
flat angles P-C4'-P energy: -52.636
tors. eta vs tors. theta energy: -105.049
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: 4, replica: 9
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1140.252836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.252836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.066217 (E_RNA)
where:
Base-Base interactions energy: -743.658
where: short stacking energy: -329.835
Base-Backbone interact. energy: -0.844
local terms energy: -397.564242
where:
bonds (distance) C4'-P energy: -73.297
bonds (distance) P-C4' energy: -66.805
flat angles C4'-P-C4' energy: -84.964
flat angles P-C4'-P energy: -61.889
tors. eta vs tors. theta energy: -110.610
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -1021.841543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.841543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.278961 (E_RNA)
where:
Base-Base interactions energy: -673.073
where: short stacking energy: -279.916
Base-Backbone interact. energy: 0.735
local terms energy: -352.940790
where:
bonds (distance) C4'-P energy: -69.217
bonds (distance) P-C4' energy: -85.223
flat angles C4'-P-C4' energy: -73.278
flat angles P-C4'-P energy: -37.987
tors. eta vs tors. theta energy: -87.236
Dist. restrs. and SS energy: 3.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -1051.862978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.862978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.735825 (E_RNA)
where:
Base-Base interactions energy: -684.859
where: short stacking energy: -297.988
Base-Backbone interact. energy: 0.683
local terms energy: -374.559603
where:
bonds (distance) C4'-P energy: -75.242
bonds (distance) P-C4' energy: -70.134
flat angles C4'-P-C4' energy: -85.536
flat angles P-C4'-P energy: -47.871
tors. eta vs tors. theta energy: -95.777
Dist. restrs. and SS energy: 6.873 (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: 7
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -956.945599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.945599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.740128 (E_RNA)
where:
Base-Base interactions energy: -636.881
where: short stacking energy: -249.543
Base-Backbone interact. energy: -0.719
local terms energy: -322.140325
where:
bonds (distance) C4'-P energy: -62.309
bonds (distance) P-C4' energy: -72.745
flat angles C4'-P-C4' energy: -74.586
flat angles P-C4'-P energy: -35.545
tors. eta vs tors. theta energy: -76.956
Dist. restrs. and SS energy: 2.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -886.888409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.888409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.382508 (E_RNA)
where:
Base-Base interactions energy: -573.494
where: short stacking energy: -226.247
Base-Backbone interact. energy: -0.126
local terms energy: -320.762402
where:
bonds (distance) C4'-P energy: -65.905
bonds (distance) P-C4' energy: -79.372
flat angles C4'-P-C4' energy: -72.986
flat angles P-C4'-P energy: -35.591
tors. eta vs tors. theta energy: -66.908
Dist. restrs. and SS energy: 7.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -865.297482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.297482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.209295 (E_RNA)
where:
Base-Base interactions energy: -534.492
where: short stacking energy: -210.474
Base-Backbone interact. energy: -1.664
local terms energy: -334.053843
where:
bonds (distance) C4'-P energy: -70.214
bonds (distance) P-C4' energy: -70.619
flat angles C4'-P-C4' energy: -76.423
flat angles P-C4'-P energy: -48.164
tors. eta vs tors. theta energy: -68.633
Dist. restrs. and SS energy: 4.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -775.274607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.274607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.760502 (E_RNA)
where:
Base-Base interactions energy: -501.697
where: short stacking energy: -207.380
Base-Backbone interact. energy: 1.506
local terms energy: -285.569830
where:
bonds (distance) C4'-P energy: -70.535
bonds (distance) P-C4' energy: -56.504
flat angles C4'-P-C4' energy: -61.224
flat angles P-C4'-P energy: -39.434
tors. eta vs tors. theta energy: -57.874
Dist. restrs. and SS energy: 10.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1284.183457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.183457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.215909 (E_RNA)
where:
Base-Base interactions energy: -859.480
where: short stacking energy: -356.313
Base-Backbone interact. energy: -3.370
local terms energy: -424.366163
where:
bonds (distance) C4'-P energy: -76.954
bonds (distance) P-C4' energy: -72.103
flat angles C4'-P-C4' energy: -93.577
flat angles P-C4'-P energy: -59.449
tors. eta vs tors. theta energy: -122.283
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1283.251298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.251298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.564253 (E_RNA)
where:
Base-Base interactions energy: -870.118
where: short stacking energy: -348.331
Base-Backbone interact. energy: -1.024
local terms energy: -413.422031
where:
bonds (distance) C4'-P energy: -79.989
bonds (distance) P-C4' energy: -68.528
flat angles C4'-P-C4' energy: -86.894
flat angles P-C4'-P energy: -55.269
tors. eta vs tors. theta energy: -122.741
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1199.668659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.668659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.236604 (E_RNA)
where:
Base-Base interactions energy: -809.048
where: short stacking energy: -318.314
Base-Backbone interact. energy: -0.201
local terms energy: -390.987325
where:
bonds (distance) C4'-P energy: -63.685
bonds (distance) P-C4' energy: -64.410
flat angles C4'-P-C4' energy: -87.920
flat angles P-C4'-P energy: -61.737
tors. eta vs tors. theta energy: -113.235
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1115.561782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.561782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.680307 (E_RNA)
where:
Base-Base interactions energy: -737.726
where: short stacking energy: -288.460
Base-Backbone interact. energy: 1.024
local terms energy: -379.977947
where:
bonds (distance) C4'-P energy: -76.250
bonds (distance) P-C4' energy: -66.962
flat angles C4'-P-C4' energy: -82.429
flat angles P-C4'-P energy: -61.816
tors. eta vs tors. theta energy: -92.521
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: 5, replica: 4
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -1052.220061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.220061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.601194 (E_RNA)
where:
Base-Base interactions energy: -706.079
where: short stacking energy: -274.391
Base-Backbone interact. energy: -1.442
local terms energy: -350.079596
where:
bonds (distance) C4'-P energy: -62.746
bonds (distance) P-C4' energy: -78.416
flat angles C4'-P-C4' energy: -75.742
flat angles P-C4'-P energy: -48.722
tors. eta vs tors. theta energy: -84.453
Dist. restrs. and SS energy: 5.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -991.116713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.116713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.102294 (E_RNA)
where:
Base-Base interactions energy: -645.430
where: short stacking energy: -286.358
Base-Backbone interact. energy: -0.264
local terms energy: -351.408385
where:
bonds (distance) C4'-P energy: -63.154
bonds (distance) P-C4' energy: -70.105
flat angles C4'-P-C4' energy: -75.999
flat angles P-C4'-P energy: -48.442
tors. eta vs tors. theta energy: -93.709
Dist. restrs. and SS energy: 5.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -972.136018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.136018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.613459 (E_RNA)
where:
Base-Base interactions energy: -640.284
where: short stacking energy: -276.805
Base-Backbone interact. energy: -1.289
local terms energy: -337.040025
where:
bonds (distance) C4'-P energy: -61.530
bonds (distance) P-C4' energy: -61.609
flat angles C4'-P-C4' energy: -77.551
flat angles P-C4'-P energy: -40.786
tors. eta vs tors. theta energy: -95.563
Dist. restrs. and SS energy: 6.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -894.791767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.791767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.804758 (E_RNA)
where:
Base-Base interactions energy: -580.443
where: short stacking energy: -232.376
Base-Backbone interact. energy: 2.717
local terms energy: -322.079245
where:
bonds (distance) C4'-P energy: -67.282
bonds (distance) P-C4' energy: -65.107
flat angles C4'-P-C4' energy: -70.542
flat angles P-C4'-P energy: -43.353
tors. eta vs tors. theta energy: -75.795
Dist. restrs. and SS energy: 5.013 (S_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: 127
Temperature: 1.300000
Total energy: -855.455198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.455198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.957972 (E_RNA)
where:
Base-Base interactions energy: -550.265
where: short stacking energy: -212.841
Base-Backbone interact. energy: -0.545
local terms energy: -312.147884
where:
bonds (distance) C4'-P energy: -66.367
bonds (distance) P-C4' energy: -71.596
flat angles C4'-P-C4' energy: -69.958
flat angles P-C4'-P energy: -47.643
tors. eta vs tors. theta energy: -56.583
Dist. restrs. and SS energy: 7.503 (S_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: 127
Temperature: 1.350000
Total energy: -802.979702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.979702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.674516 (E_RNA)
where:
Base-Base interactions energy: -521.861
where: short stacking energy: -222.344
Base-Backbone interact. energy: 1.738
local terms energy: -289.551379
where:
bonds (distance) C4'-P energy: -60.752
bonds (distance) P-C4' energy: -48.215
flat angles C4'-P-C4' energy: -82.963
flat angles P-C4'-P energy: -25.872
tors. eta vs tors. theta energy: -71.750
Dist. restrs. and SS energy: 6.695 (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: 5
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1302.985586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.985586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.479332 (E_RNA)
where:
Base-Base interactions energy: -869.254
where: short stacking energy: -382.421
Base-Backbone interact. energy: -0.425
local terms energy: -434.799551
where:
bonds (distance) C4'-P energy: -79.101
bonds (distance) P-C4' energy: -73.082
flat angles C4'-P-C4' energy: -94.138
flat angles P-C4'-P energy: -57.163
tors. eta vs tors. theta energy: -131.315
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: 2, replica: 1
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -1268.985001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.985001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.494117 (E_RNA)
where:
Base-Base interactions energy: -833.151
where: short stacking energy: -366.282
Base-Backbone interact. energy: 0.781
local terms energy: -437.123605
where:
bonds (distance) C4'-P energy: -73.683
bonds (distance) P-C4' energy: -88.282
flat angles C4'-P-C4' energy: -90.334
flat angles P-C4'-P energy: -64.606
tors. eta vs tors. theta energy: -120.218
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -1210.220313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.220313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.404482 (E_RNA)
where:
Base-Base interactions energy: -796.734
where: short stacking energy: -330.558
Base-Backbone interact. energy: -0.990
local terms energy: -413.680247
where:
bonds (distance) C4'-P energy: -77.799
bonds (distance) P-C4' energy: -69.160
flat angles C4'-P-C4' energy: -88.995
flat angles P-C4'-P energy: -58.058
tors. eta vs tors. theta energy: -119.667
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: 4, replica: 9
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1149.155782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.155782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.787051 (E_RNA)
where:
Base-Base interactions energy: -751.136
where: short stacking energy: -323.222
Base-Backbone interact. energy: -1.429
local terms energy: -398.221412
where:
bonds (distance) C4'-P energy: -69.279
bonds (distance) P-C4' energy: -80.962
flat angles C4'-P-C4' energy: -82.563
flat angles P-C4'-P energy: -60.251
tors. eta vs tors. theta energy: -105.167
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -1047.518224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.518224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.808266 (E_RNA)
where:
Base-Base interactions energy: -700.645
where: short stacking energy: -284.620
Base-Backbone interact. energy: 2.262
local terms energy: -352.425801
where:
bonds (distance) C4'-P energy: -64.751
bonds (distance) P-C4' energy: -73.022
flat angles C4'-P-C4' energy: -71.231
flat angles P-C4'-P energy: -49.780
tors. eta vs tors. theta energy: -93.641
Dist. restrs. and SS energy: 3.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -1008.172356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.172356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.103308 (E_RNA)
where:
Base-Base interactions energy: -650.235
where: short stacking energy: -266.927
Base-Backbone interact. energy: 0.089
local terms energy: -362.956777
where:
bonds (distance) C4'-P energy: -77.342
bonds (distance) P-C4' energy: -66.457
flat angles C4'-P-C4' energy: -81.423
flat angles P-C4'-P energy: -47.342
tors. eta vs tors. theta energy: -90.392
Dist. restrs. and SS energy: 4.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -959.074035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.074035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.133396 (E_RNA)
where:
Base-Base interactions energy: -633.244
where: short stacking energy: -254.264
Base-Backbone interact. energy: -1.318
local terms energy: -330.571320
where:
bonds (distance) C4'-P energy: -67.311
bonds (distance) P-C4' energy: -74.311
flat angles C4'-P-C4' energy: -71.047
flat angles P-C4'-P energy: -33.047
tors. eta vs tors. theta energy: -84.856
Dist. restrs. and SS energy: 6.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -917.579126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.579126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.570582 (E_RNA)
where:
Base-Base interactions energy: -603.299
where: short stacking energy: -238.731
Base-Backbone interact. energy: 2.462
local terms energy: -319.733206
where:
bonds (distance) C4'-P energy: -62.138
bonds (distance) P-C4' energy: -69.265
flat angles C4'-P-C4' energy: -63.734
flat angles P-C4'-P energy: -48.616
tors. eta vs tors. theta energy: -75.981
Dist. restrs. and SS energy: 2.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -832.321724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.321724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.777308 (E_RNA)
where:
Base-Base interactions energy: -550.810
where: short stacking energy: -221.616
Base-Backbone interact. energy: -0.960
local terms energy: -284.007344
where:
bonds (distance) C4'-P energy: -46.987
bonds (distance) P-C4' energy: -64.494
flat angles C4'-P-C4' energy: -65.400
flat angles P-C4'-P energy: -48.264
tors. eta vs tors. theta energy: -58.863
Dist. restrs. and SS energy: 3.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -799.367307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.367307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.127495 (E_RNA)
where:
Base-Base interactions energy: -512.497
where: short stacking energy: -214.968
Base-Backbone interact. energy: 0.024
local terms energy: -293.654311
where:
bonds (distance) C4'-P energy: -61.313
bonds (distance) P-C4' energy: -72.488
flat angles C4'-P-C4' energy: -68.961
flat angles P-C4'-P energy: -18.940
tors. eta vs tors. theta energy: -71.953
Dist. restrs. and SS energy: 6.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1284.257953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.257953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.486013 (E_RNA)
where:
Base-Base interactions energy: -847.628
where: short stacking energy: -363.399
Base-Backbone interact. energy: -0.642
local terms energy: -437.216775
where:
bonds (distance) C4'-P energy: -80.494
bonds (distance) P-C4' energy: -63.191
flat angles C4'-P-C4' energy: -92.320
flat angles P-C4'-P energy: -68.953
tors. eta vs tors. theta energy: -132.260
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: 2, replica: 1
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1269.317644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.317644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.986537 (E_RNA)
where:
Base-Base interactions energy: -843.375
where: short stacking energy: -364.953
Base-Backbone interact. energy: 1.339
local terms energy: -428.950512
where:
bonds (distance) C4'-P energy: -88.265
bonds (distance) P-C4' energy: -74.788
flat angles C4'-P-C4' energy: -85.958
flat angles P-C4'-P energy: -56.565
tors. eta vs tors. theta energy: -123.374
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1223.621881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.621881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.767308 (E_RNA)
where:
Base-Base interactions energy: -797.952
where: short stacking energy: -365.405
Base-Backbone interact. energy: 0.290
local terms energy: -427.104958
where:
bonds (distance) C4'-P energy: -79.080
bonds (distance) P-C4' energy: -68.390
flat angles C4'-P-C4' energy: -91.893
flat angles P-C4'-P energy: -64.709
tors. eta vs tors. theta energy: -123.034
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: 4, replica: 9
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1164.600537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.600537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.749030 (E_RNA)
where:
Base-Base interactions energy: -784.590
where: short stacking energy: -316.789
Base-Backbone interact. energy: 1.796
local terms energy: -383.954657
where:
bonds (distance) C4'-P energy: -67.541
bonds (distance) P-C4' energy: -80.540
flat angles C4'-P-C4' energy: -80.620
flat angles P-C4'-P energy: -53.226
tors. eta vs tors. theta energy: -102.028
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: 5, replica: 4
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -1079.607647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.607647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.966060 (E_RNA)
where:
Base-Base interactions energy: -710.947
where: short stacking energy: -288.142
Base-Backbone interact. energy: 1.095
local terms energy: -376.113127
where:
bonds (distance) C4'-P energy: -79.670
bonds (distance) P-C4' energy: -69.068
flat angles C4'-P-C4' energy: -78.395
flat angles P-C4'-P energy: -55.315
tors. eta vs tors. theta energy: -93.665
Dist. restrs. and SS energy: 6.358 (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: 6
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -1000.239558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.239558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.406018 (E_RNA)
where:
Base-Base interactions energy: -662.238
where: short stacking energy: -254.605
Base-Backbone interact. energy: 6.144
local terms energy: -349.311760
where:
bonds (distance) C4'-P energy: -58.279
bonds (distance) P-C4' energy: -76.273
flat angles C4'-P-C4' energy: -84.340
flat angles P-C4'-P energy: -47.741
tors. eta vs tors. theta energy: -82.679
Dist. restrs. and SS energy: 5.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -983.751652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.751652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.854305 (E_RNA)
where:
Base-Base interactions energy: -675.601
where: short stacking energy: -256.024
Base-Backbone interact. energy: 2.141
local terms energy: -319.393874
where:
bonds (distance) C4'-P energy: -74.457
bonds (distance) P-C4' energy: -59.306
flat angles C4'-P-C4' energy: -67.228
flat angles P-C4'-P energy: -45.709
tors. eta vs tors. theta energy: -72.694
Dist. restrs. and SS energy: 9.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -930.019456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.019456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.325419 (E_RNA)
where:
Base-Base interactions energy: -600.581
where: short stacking energy: -243.785
Base-Backbone interact. energy: 0.262
local terms energy: -332.006144
where:
bonds (distance) C4'-P energy: -70.973
bonds (distance) P-C4' energy: -65.236
flat angles C4'-P-C4' energy: -79.650
flat angles P-C4'-P energy: -53.747
tors. eta vs tors. theta energy: -62.400
Dist. restrs. and SS energy: 2.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -850.037575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.037575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.843447 (E_RNA)
where:
Base-Base interactions energy: -556.896
where: short stacking energy: -206.028
Base-Backbone interact. energy: -0.550
local terms energy: -302.397491
where:
bonds (distance) C4'-P energy: -66.388
bonds (distance) P-C4' energy: -61.625
flat angles C4'-P-C4' energy: -58.482
flat angles P-C4'-P energy: -42.805
tors. eta vs tors. theta energy: -73.098
Dist. restrs. and SS energy: 9.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -811.581488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.581488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.499937 (E_RNA)
where:
Base-Base interactions energy: -516.284
where: short stacking energy: -216.842
Base-Backbone interact. energy: -0.648
local terms energy: -300.567842
where:
bonds (distance) C4'-P energy: -61.484
bonds (distance) P-C4' energy: -67.086
flat angles C4'-P-C4' energy: -76.259
flat angles P-C4'-P energy: -35.887
tors. eta vs tors. theta energy: -59.851
Dist. restrs. and SS energy: 5.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1284.506263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.506263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.742033 (E_RNA)
where:
Base-Base interactions energy: -852.163
where: short stacking energy: -361.252
Base-Backbone interact. energy: -0.414
local terms energy: -433.164895
where:
bonds (distance) C4'-P energy: -72.348
bonds (distance) P-C4' energy: -80.661
flat angles C4'-P-C4' energy: -88.913
flat angles P-C4'-P energy: -59.809
tors. eta vs tors. theta energy: -131.434
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1269.376685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.376685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.918463 (E_RNA)
where:
Base-Base interactions energy: -815.965
where: short stacking energy: -352.668
Base-Backbone interact. energy: -0.879
local terms energy: -453.074202
where:
bonds (distance) C4'-P energy: -84.954
bonds (distance) P-C4' energy: -82.753
flat angles C4'-P-C4' energy: -91.572
flat angles P-C4'-P energy: -66.627
tors. eta vs tors. theta energy: -127.168
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: 2
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1217.291766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.291766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.603524 (E_RNA)
where:
Base-Base interactions energy: -817.157
where: short stacking energy: -328.752
Base-Backbone interact. energy: -1.898
local terms energy: -399.549117
where:
bonds (distance) C4'-P energy: -71.174
bonds (distance) P-C4' energy: -74.977
flat angles C4'-P-C4' energy: -85.925
flat angles P-C4'-P energy: -57.728
tors. eta vs tors. theta energy: -109.746
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: 4, replica: 9
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -1176.269581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.269581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.164379 (E_RNA)
where:
Base-Base interactions energy: -793.880
where: short stacking energy: -315.337
Base-Backbone interact. energy: -1.864
local terms energy: -382.420220
where:
bonds (distance) C4'-P energy: -77.310
bonds (distance) P-C4' energy: -73.844
flat angles C4'-P-C4' energy: -78.759
flat angles P-C4'-P energy: -47.705
tors. eta vs tors. theta energy: -104.803
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -1056.175732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.175732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.142020 (E_RNA)
where:
Base-Base interactions energy: -711.142
where: short stacking energy: -277.134
Base-Backbone interact. energy: 1.400
local terms energy: -355.400101
where:
bonds (distance) C4'-P energy: -72.204
bonds (distance) P-C4' energy: -69.016
flat angles C4'-P-C4' energy: -77.208
flat angles P-C4'-P energy: -47.641
tors. eta vs tors. theta energy: -89.332
Dist. restrs. and SS energy: 8.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -981.444813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.444813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.612821 (E_RNA)
where:
Base-Base interactions energy: -632.514
where: short stacking energy: -258.498
Base-Backbone interact. energy: -0.516
local terms energy: -355.583176
where:
bonds (distance) C4'-P energy: -69.438
bonds (distance) P-C4' energy: -75.773
flat angles C4'-P-C4' energy: -71.968
flat angles P-C4'-P energy: -51.758
tors. eta vs tors. theta energy: -86.647
Dist. restrs. and SS energy: 7.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -938.336166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.336166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.846315 (E_RNA)
where:
Base-Base interactions energy: -620.930
where: short stacking energy: -237.732
Base-Backbone interact. energy: -0.840
local terms energy: -318.076137
where:
bonds (distance) C4'-P energy: -60.266
bonds (distance) P-C4' energy: -78.083
flat angles C4'-P-C4' energy: -65.513
flat angles P-C4'-P energy: -44.368
tors. eta vs tors. theta energy: -69.846
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -896.532906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.532906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.450241 (E_RNA)
where:
Base-Base interactions energy: -568.406
where: short stacking energy: -245.871
Base-Backbone interact. energy: 1.820
local terms energy: -342.864212
where:
bonds (distance) C4'-P energy: -68.901
bonds (distance) P-C4' energy: -68.318
flat angles C4'-P-C4' energy: -71.070
flat angles P-C4'-P energy: -51.738
tors. eta vs tors. theta energy: -82.838
Dist. restrs. and SS energy: 12.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -852.275122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.275122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.319195 (E_RNA)
where:
Base-Base interactions energy: -547.660
where: short stacking energy: -241.595
Base-Backbone interact. energy: -0.263
local terms energy: -311.396222
where:
bonds (distance) C4'-P energy: -50.026
bonds (distance) P-C4' energy: -72.020
flat angles C4'-P-C4' energy: -62.686
flat angles P-C4'-P energy: -56.593
tors. eta vs tors. theta energy: -70.071
Dist. restrs. and SS energy: 7.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -810.914944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.914944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.132980 (E_RNA)
where:
Base-Base interactions energy: -542.180
where: short stacking energy: -226.577
Base-Backbone interact. energy: -2.641
local terms energy: -271.311829
where:
bonds (distance) C4'-P energy: -45.479
bonds (distance) P-C4' energy: -57.603
flat angles C4'-P-C4' energy: -56.732
flat angles P-C4'-P energy: -40.569
tors. eta vs tors. theta energy: -70.929
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: 131
Temperature: 0.900000
Total energy: -1294.337067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.337067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.236838 (E_RNA)
where:
Base-Base interactions energy: -852.468
where: short stacking energy: -372.056
Base-Backbone interact. energy: -1.196
local terms energy: -441.572825
where:
bonds (distance) C4'-P energy: -85.458
bonds (distance) P-C4' energy: -74.766
flat angles C4'-P-C4' energy: -89.314
flat angles P-C4'-P energy: -63.487
tors. eta vs tors. theta energy: -128.547
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: 2, replica: 2
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1229.486228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.486228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.715674 (E_RNA)
where:
Base-Base interactions energy: -832.993
where: short stacking energy: -344.518
Base-Backbone interact. energy: 2.213
local terms energy: -399.935155
where:
bonds (distance) C4'-P energy: -62.673
bonds (distance) P-C4' energy: -75.355
flat angles C4'-P-C4' energy: -85.594
flat angles P-C4'-P energy: -56.918
tors. eta vs tors. theta energy: -119.394
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1263.600766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.600766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.672464 (E_RNA)
where:
Base-Base interactions energy: -827.182
where: short stacking energy: -346.997
Base-Backbone interact. energy: -1.762
local terms energy: -435.728140
where:
bonds (distance) C4'-P energy: -79.522
bonds (distance) P-C4' energy: -75.624
flat angles C4'-P-C4' energy: -97.414
flat angles P-C4'-P energy: -57.409
tors. eta vs tors. theta energy: -125.758
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: 4, replica: 9
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -1192.418807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.418807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.082814 (E_RNA)
where:
Base-Base interactions energy: -784.427
where: short stacking energy: -313.456
Base-Backbone interact. energy: -1.542
local terms energy: -407.113901
where:
bonds (distance) C4'-P energy: -80.468
bonds (distance) P-C4' energy: -81.215
flat angles C4'-P-C4' energy: -84.076
flat angles P-C4'-P energy: -57.299
tors. eta vs tors. theta energy: -104.055
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: 4
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -1080.676129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.676129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.135216 (E_RNA)
where:
Base-Base interactions energy: -717.254
where: short stacking energy: -289.101
Base-Backbone interact. energy: 1.271
local terms energy: -378.152025
where:
bonds (distance) C4'-P energy: -74.935
bonds (distance) P-C4' energy: -68.900
flat angles C4'-P-C4' energy: -81.246
flat angles P-C4'-P energy: -54.576
tors. eta vs tors. theta energy: -98.494
Dist. restrs. and SS energy: 13.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -952.836486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.836486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.999073 (E_RNA)
where:
Base-Base interactions energy: -617.539
where: short stacking energy: -259.055
Base-Backbone interact. energy: -1.749
local terms energy: -334.710607
where:
bonds (distance) C4'-P energy: -55.337
bonds (distance) P-C4' energy: -58.977
flat angles C4'-P-C4' energy: -86.510
flat angles P-C4'-P energy: -50.308
tors. eta vs tors. theta energy: -83.579
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: 7
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -940.790060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.790060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.682993 (E_RNA)
where:
Base-Base interactions energy: -609.146
where: short stacking energy: -269.914
Base-Backbone interact. energy: -0.891
local terms energy: -331.646477
where:
bonds (distance) C4'-P energy: -63.263
bonds (distance) P-C4' energy: -70.283
flat angles C4'-P-C4' energy: -81.277
flat angles P-C4'-P energy: -37.917
tors. eta vs tors. theta energy: -78.907
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: 3
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -888.130248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.130248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.756542 (E_RNA)
where:
Base-Base interactions energy: -597.639
where: short stacking energy: -232.231
Base-Backbone interact. energy: 4.416
local terms energy: -301.533768
where:
bonds (distance) C4'-P energy: -63.084
bonds (distance) P-C4' energy: -56.724
flat angles C4'-P-C4' energy: -68.151
flat angles P-C4'-P energy: -51.854
tors. eta vs tors. theta energy: -61.722
Dist. restrs. and SS energy: 6.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -865.662841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.662841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.835191 (E_RNA)
where:
Base-Base interactions energy: -546.405
where: short stacking energy: -226.774
Base-Backbone interact. energy: 1.999
local terms energy: -324.428784
where:
bonds (distance) C4'-P energy: -74.301
bonds (distance) P-C4' energy: -64.776
flat angles C4'-P-C4' energy: -70.219
flat angles P-C4'-P energy: -45.485
tors. eta vs tors. theta energy: -69.648
Dist. restrs. and SS energy: 3.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -771.151162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.151162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.801759 (E_RNA)
where:
Base-Base interactions energy: -496.203
where: short stacking energy: -201.752
Base-Backbone interact. energy: -0.768
local terms energy: -284.831382
where:
bonds (distance) C4'-P energy: -55.497
bonds (distance) P-C4' energy: -64.678
flat angles C4'-P-C4' energy: -67.291
flat angles P-C4'-P energy: -42.396
tors. eta vs tors. theta energy: -54.969
Dist. restrs. and SS energy: 10.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1287.921027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.921027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.361697 (E_RNA)
where:
Base-Base interactions energy: -866.320
where: short stacking energy: -363.744
Base-Backbone interact. energy: -0.339
local terms energy: -423.703234
where:
bonds (distance) C4'-P energy: -78.079
bonds (distance) P-C4' energy: -73.550
flat angles C4'-P-C4' energy: -89.435
flat angles P-C4'-P energy: -54.639
tors. eta vs tors. theta energy: -128.000
Dist. restrs. and SS energy: 2.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1243.013809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.013809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.734629 (E_RNA)
where:
Base-Base interactions energy: -834.515
where: short stacking energy: -335.444
Base-Backbone interact. energy: -0.089
local terms energy: -409.131144
where:
bonds (distance) C4'-P energy: -77.563
bonds (distance) P-C4' energy: -71.341
flat angles C4'-P-C4' energy: -81.803
flat angles P-C4'-P energy: -67.288
tors. eta vs tors. theta energy: -111.137
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1190.685696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.685696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.537094 (E_RNA)
where:
Base-Base interactions energy: -793.468
where: short stacking energy: -334.281
Base-Backbone interact. energy: -1.208
local terms energy: -397.860528
where:
bonds (distance) C4'-P energy: -72.394
bonds (distance) P-C4' energy: -77.924
flat angles C4'-P-C4' energy: -82.609
flat angles P-C4'-P energy: -54.503
tors. eta vs tors. theta energy: -110.431
Dist. restrs. and SS energy: 1.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1172.799811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.799811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.791930 (E_RNA)
where:
Base-Base interactions energy: -788.944
where: short stacking energy: -324.391
Base-Backbone interact. energy: -1.245
local terms energy: -384.603217
where:
bonds (distance) C4'-P energy: -66.686
bonds (distance) P-C4' energy: -77.062
flat angles C4'-P-C4' energy: -80.173
flat angles P-C4'-P energy: -46.972
tors. eta vs tors. theta energy: -113.710
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1070.749795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.749795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.065300 (E_RNA)
where:
Base-Base interactions energy: -714.417
where: short stacking energy: -309.197
Base-Backbone interact. energy: 1.000
local terms energy: -368.648450
where:
bonds (distance) C4'-P energy: -66.438
bonds (distance) P-C4' energy: -67.306
flat angles C4'-P-C4' energy: -83.713
flat angles P-C4'-P energy: -53.883
tors. eta vs tors. theta energy: -97.309
Dist. restrs. and SS energy: 11.316 (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: 6
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -985.719716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.719716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.873476 (E_RNA)
where:
Base-Base interactions energy: -657.954
where: short stacking energy: -272.023
Base-Backbone interact. energy: -1.401
local terms energy: -327.518686
where:
bonds (distance) C4'-P energy: -68.009
bonds (distance) P-C4' energy: -71.137
flat angles C4'-P-C4' energy: -73.763
flat angles P-C4'-P energy: -36.556
tors. eta vs tors. theta energy: -78.053
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: 7, replica: 3
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -950.670484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.670484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.205794 (E_RNA)
where:
Base-Base interactions energy: -637.787
where: short stacking energy: -230.150
Base-Backbone interact. energy: -2.655
local terms energy: -318.763103
where:
bonds (distance) C4'-P energy: -52.530
bonds (distance) P-C4' energy: -69.407
flat angles C4'-P-C4' energy: -71.919
flat angles P-C4'-P energy: -44.113
tors. eta vs tors. theta energy: -80.794
Dist. restrs. and SS energy: 8.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -881.420857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.420857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.879118 (E_RNA)
where:
Base-Base interactions energy: -564.269
where: short stacking energy: -229.907
Base-Backbone interact. energy: -0.617
local terms energy: -320.992866
where:
bonds (distance) C4'-P energy: -67.074
bonds (distance) P-C4' energy: -64.830
flat angles C4'-P-C4' energy: -75.769
flat angles P-C4'-P energy: -40.281
tors. eta vs tors. theta energy: -73.037
Dist. restrs. and SS energy: 4.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -816.201148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.201148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.508545 (E_RNA)
where:
Base-Base interactions energy: -554.331
where: short stacking energy: -214.133
Base-Backbone interact. energy: -1.157
local terms energy: -267.020123
where:
bonds (distance) C4'-P energy: -53.477
bonds (distance) P-C4' energy: -61.181
flat angles C4'-P-C4' energy: -62.903
flat angles P-C4'-P energy: -34.276
tors. eta vs tors. theta energy: -55.184
Dist. restrs. and SS energy: 6.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -808.642791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.642791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.213219 (E_RNA)
where:
Base-Base interactions energy: -528.601
where: short stacking energy: -214.951
Base-Backbone interact. energy: 5.616
local terms energy: -293.227993
where:
bonds (distance) C4'-P energy: -51.921
bonds (distance) P-C4' energy: -63.916
flat angles C4'-P-C4' energy: -66.094
flat angles P-C4'-P energy: -41.503
tors. eta vs tors. theta energy: -69.794
Dist. restrs. and SS energy: 7.570 (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: 1
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1297.163853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.163853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.098953 (E_RNA)
where:
Base-Base interactions energy: -875.687
where: short stacking energy: -373.189
Base-Backbone interact. energy: 0.418
local terms energy: -424.829576
where:
bonds (distance) C4'-P energy: -74.541
bonds (distance) P-C4' energy: -86.588
flat angles C4'-P-C4' energy: -82.415
flat angles P-C4'-P energy: -62.941
tors. eta vs tors. theta energy: -118.344
Dist. restrs. and SS energy: 2.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1240.261172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.261172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.147498 (E_RNA)
where:
Base-Base interactions energy: -839.225
where: short stacking energy: -349.782
Base-Backbone interact. energy: -1.791
local terms energy: -402.131753
where:
bonds (distance) C4'-P energy: -73.500
bonds (distance) P-C4' energy: -71.443
flat angles C4'-P-C4' energy: -82.819
flat angles P-C4'-P energy: -57.580
tors. eta vs tors. theta energy: -116.790
Dist. restrs. and SS energy: 2.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1185.298381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.298381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.057035 (E_RNA)
where:
Base-Base interactions energy: -762.369
where: short stacking energy: -312.978
Base-Backbone interact. energy: 3.429
local terms energy: -428.117624
where:
bonds (distance) C4'-P energy: -84.056
bonds (distance) P-C4' energy: -78.646
flat angles C4'-P-C4' energy: -90.260
flat angles P-C4'-P energy: -61.637
tors. eta vs tors. theta energy: -113.518
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -1141.919701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.919701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.902777 (E_RNA)
where:
Base-Base interactions energy: -762.757
where: short stacking energy: -314.877
Base-Backbone interact. energy: -1.599
local terms energy: -380.546922
where:
bonds (distance) C4'-P energy: -63.697
bonds (distance) P-C4' energy: -73.901
flat angles C4'-P-C4' energy: -80.126
flat angles P-C4'-P energy: -58.807
tors. eta vs tors. theta energy: -104.017
Dist. restrs. and SS energy: 2.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -1089.458543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.458543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.609324 (E_RNA)
where:
Base-Base interactions energy: -737.421
where: short stacking energy: -265.174
Base-Backbone interact. energy: -5.203
local terms energy: -353.985453
where:
bonds (distance) C4'-P energy: -57.219
bonds (distance) P-C4' energy: -81.274
flat angles C4'-P-C4' energy: -79.324
flat angles P-C4'-P energy: -47.809
tors. eta vs tors. theta energy: -88.359
Dist. restrs. and SS energy: 7.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -1034.020323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.020323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.855189 (E_RNA)
where:
Base-Base interactions energy: -669.896
where: short stacking energy: -269.016
Base-Backbone interact. energy: -0.333
local terms energy: -364.625387
where:
bonds (distance) C4'-P energy: -74.867
bonds (distance) P-C4' energy: -83.588
flat angles C4'-P-C4' energy: -71.250
flat angles P-C4'-P energy: -43.592
tors. eta vs tors. theta energy: -91.329
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: 7, replica: 3
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -937.868007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.868007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.263980 (E_RNA)
where:
Base-Base interactions energy: -619.533
where: short stacking energy: -247.569
Base-Backbone interact. energy: 1.127
local terms energy: -322.858114
where:
bonds (distance) C4'-P energy: -61.209
bonds (distance) P-C4' energy: -60.145
flat angles C4'-P-C4' energy: -68.049
flat angles P-C4'-P energy: -53.612
tors. eta vs tors. theta energy: -79.843
Dist. restrs. and SS energy: 3.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -850.834840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.834840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.282042 (E_RNA)
where:
Base-Base interactions energy: -543.689
where: short stacking energy: -224.563
Base-Backbone interact. energy: -0.243
local terms energy: -316.350300
where:
bonds (distance) C4'-P energy: -60.519
bonds (distance) P-C4' energy: -65.670
flat angles C4'-P-C4' energy: -75.449
flat angles P-C4'-P energy: -43.362
tors. eta vs tors. theta energy: -71.351
Dist. restrs. and SS energy: 9.447 (S_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: 133
Temperature: 1.300000
Total energy: -830.348819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.348819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.725243 (E_RNA)
where:
Base-Base interactions energy: -530.278
where: short stacking energy: -227.259
Base-Backbone interact. energy: -0.935
local terms energy: -304.512537
where:
bonds (distance) C4'-P energy: -70.809
bonds (distance) P-C4' energy: -59.731
flat angles C4'-P-C4' energy: -72.080
flat angles P-C4'-P energy: -42.052
tors. eta vs tors. theta energy: -59.840
Dist. restrs. and SS energy: 5.376 (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: 133
Temperature: 1.350000
Total energy: -809.002466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.002466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.947005 (E_RNA)
where:
Base-Base interactions energy: -520.516
where: short stacking energy: -205.115
Base-Backbone interact. energy: -0.872
local terms energy: -298.558949
where:
bonds (distance) C4'-P energy: -66.423
bonds (distance) P-C4' energy: -54.273
flat angles C4'-P-C4' energy: -69.240
flat angles P-C4'-P energy: -51.913
tors. eta vs tors. theta energy: -56.710
Dist. restrs. and SS energy: 10.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1283.908781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.908781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.380342 (E_RNA)
where:
Base-Base interactions energy: -840.427
where: short stacking energy: -345.768
Base-Backbone interact. energy: 0.802
local terms energy: -444.755360
where:
bonds (distance) C4'-P energy: -83.464
bonds (distance) P-C4' energy: -88.270
flat angles C4'-P-C4' energy: -89.893
flat angles P-C4'-P energy: -61.862
tors. eta vs tors. theta energy: -121.267
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: 9
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1242.717616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.717616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.558707 (E_RNA)
where:
Base-Base interactions energy: -831.507
where: short stacking energy: -336.287
Base-Backbone interact. energy: -1.303
local terms energy: -411.748355
where:
bonds (distance) C4'-P energy: -63.019
bonds (distance) P-C4' energy: -74.365
flat angles C4'-P-C4' energy: -91.462
flat angles P-C4'-P energy: -65.980
tors. eta vs tors. theta energy: -116.922
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1220.005214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.005214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.355723 (E_RNA)
where:
Base-Base interactions energy: -801.744
where: short stacking energy: -325.358
Base-Backbone interact. energy: -0.020
local terms energy: -419.592072
where:
bonds (distance) C4'-P energy: -81.690
bonds (distance) P-C4' energy: -78.827
flat angles C4'-P-C4' energy: -81.276
flat angles P-C4'-P energy: -62.636
tors. eta vs tors. theta energy: -115.163
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1144.206453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.206453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.680988 (E_RNA)
where:
Base-Base interactions energy: -776.266
where: short stacking energy: -325.143
Base-Backbone interact. energy: 0.096
local terms energy: -369.510703
where:
bonds (distance) C4'-P energy: -67.447
bonds (distance) P-C4' energy: -66.210
flat angles C4'-P-C4' energy: -77.841
flat angles P-C4'-P energy: -42.964
tors. eta vs tors. theta energy: -115.048
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: 5, replica: 4
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -1069.738286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.738286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.404037 (E_RNA)
where:
Base-Base interactions energy: -709.968
where: short stacking energy: -286.922
Base-Backbone interact. energy: -1.223
local terms energy: -365.212815
where:
bonds (distance) C4'-P energy: -60.436
bonds (distance) P-C4' energy: -74.052
flat angles C4'-P-C4' energy: -74.711
flat angles P-C4'-P energy: -59.695
tors. eta vs tors. theta energy: -96.320
Dist. restrs. and SS energy: 6.666 (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: 6
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -1039.548333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.548333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.702469 (E_RNA)
where:
Base-Base interactions energy: -673.749
where: short stacking energy: -274.836
Base-Backbone interact. energy: -1.946
local terms energy: -365.007776
where:
bonds (distance) C4'-P energy: -63.144
bonds (distance) P-C4' energy: -78.959
flat angles C4'-P-C4' energy: -83.362
flat angles P-C4'-P energy: -57.488
tors. eta vs tors. theta energy: -82.054
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: 7, replica: 10
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -911.665114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.665114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.096515 (E_RNA)
where:
Base-Base interactions energy: -588.191
where: short stacking energy: -257.851
Base-Backbone interact. energy: -0.586
local terms energy: -333.319818
where:
bonds (distance) C4'-P energy: -59.388
bonds (distance) P-C4' energy: -66.432
flat angles C4'-P-C4' energy: -73.505
flat angles P-C4'-P energy: -48.825
tors. eta vs tors. theta energy: -85.169
Dist. restrs. and SS energy: 10.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -935.158856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.158856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.857990 (E_RNA)
where:
Base-Base interactions energy: -626.318
where: short stacking energy: -239.795
Base-Backbone interact. energy: 1.168
local terms energy: -321.708191
where:
bonds (distance) C4'-P energy: -79.329
bonds (distance) P-C4' energy: -58.378
flat angles C4'-P-C4' energy: -64.987
flat angles P-C4'-P energy: -44.393
tors. eta vs tors. theta energy: -74.622
Dist. restrs. and SS energy: 11.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -811.957292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.957292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.526305 (E_RNA)
where:
Base-Base interactions energy: -522.576
where: short stacking energy: -213.239
Base-Backbone interact. energy: 3.154
local terms energy: -306.104112
where:
bonds (distance) C4'-P energy: -64.112
bonds (distance) P-C4' energy: -72.941
flat angles C4'-P-C4' energy: -77.946
flat angles P-C4'-P energy: -36.355
tors. eta vs tors. theta energy: -54.749
Dist. restrs. and SS energy: 13.569 (S_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: 134
Temperature: 1.350000
Total energy: -817.454919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.454919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.320851 (E_RNA)
where:
Base-Base interactions energy: -525.334
where: short stacking energy: -219.195
Base-Backbone interact. energy: -0.583
local terms energy: -303.404297
where:
bonds (distance) C4'-P energy: -53.989
bonds (distance) P-C4' energy: -78.081
flat angles C4'-P-C4' energy: -70.968
flat angles P-C4'-P energy: -38.498
tors. eta vs tors. theta energy: -61.869
Dist. restrs. and SS energy: 11.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1300.361468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.361468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.624143 (E_RNA)
where:
Base-Base interactions energy: -857.113
where: short stacking energy: -371.815
Base-Backbone interact. energy: -0.713
local terms energy: -443.797912
where:
bonds (distance) C4'-P energy: -86.454
bonds (distance) P-C4' energy: -86.330
flat angles C4'-P-C4' energy: -84.081
flat angles P-C4'-P energy: -59.700
tors. eta vs tors. theta energy: -127.233
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1235.023083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.023083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.005466 (E_RNA)
where:
Base-Base interactions energy: -802.317
where: short stacking energy: -342.510
Base-Backbone interact. energy: -2.163
local terms energy: -432.525740
where:
bonds (distance) C4'-P energy: -82.625
bonds (distance) P-C4' energy: -78.975
flat angles C4'-P-C4' energy: -86.681
flat angles P-C4'-P energy: -61.139
tors. eta vs tors. theta energy: -123.106
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1219.796488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.796488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.084308 (E_RNA)
where:
Base-Base interactions energy: -807.604
where: short stacking energy: -330.698
Base-Backbone interact. energy: -0.800
local terms energy: -413.679915
where:
bonds (distance) C4'-P energy: -67.198
bonds (distance) P-C4' energy: -87.596
flat angles C4'-P-C4' energy: -89.105
flat angles P-C4'-P energy: -50.244
tors. eta vs tors. theta energy: -119.537
Dist. restrs. and SS energy: 2.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -1174.812261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.812261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.034460 (E_RNA)
where:
Base-Base interactions energy: -777.665
where: short stacking energy: -334.231
Base-Backbone interact. energy: 0.146
local terms energy: -399.515344
where:
bonds (distance) C4'-P energy: -83.070
bonds (distance) P-C4' energy: -59.663
flat angles C4'-P-C4' energy: -81.518
flat angles P-C4'-P energy: -54.719
tors. eta vs tors. theta energy: -120.545
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1077.786161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.786161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.836755 (E_RNA)
where:
Base-Base interactions energy: -701.942
where: short stacking energy: -274.363
Base-Backbone interact. energy: 1.347
local terms energy: -380.241431
where:
bonds (distance) C4'-P energy: -76.938
bonds (distance) P-C4' energy: -76.236
flat angles C4'-P-C4' energy: -72.556
flat angles P-C4'-P energy: -59.146
tors. eta vs tors. theta energy: -95.366
Dist. restrs. and SS energy: 3.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -1014.564674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.564674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.435731 (E_RNA)
where:
Base-Base interactions energy: -665.645
where: short stacking energy: -250.422
Base-Backbone interact. energy: 1.780
local terms energy: -352.570945
where:
bonds (distance) C4'-P energy: -67.285
bonds (distance) P-C4' energy: -82.357
flat angles C4'-P-C4' energy: -73.486
flat angles P-C4'-P energy: -53.423
tors. eta vs tors. theta energy: -76.021
Dist. restrs. and SS energy: 1.871 (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: 10
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -934.321513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.321513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.487729 (E_RNA)
where:
Base-Base interactions energy: -628.730
where: short stacking energy: -270.193
Base-Backbone interact. energy: 2.129
local terms energy: -324.887537
where:
bonds (distance) C4'-P energy: -70.246
bonds (distance) P-C4' energy: -58.628
flat angles C4'-P-C4' energy: -77.255
flat angles P-C4'-P energy: -44.076
tors. eta vs tors. theta energy: -74.682
Dist. restrs. and SS energy: 17.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -974.176103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.176103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.606469 (E_RNA)
where:
Base-Base interactions energy: -661.992
where: short stacking energy: -250.624
Base-Backbone interact. energy: -1.264
local terms energy: -325.350266
where:
bonds (distance) C4'-P energy: -71.404
bonds (distance) P-C4' energy: -76.182
flat angles C4'-P-C4' energy: -61.784
flat angles P-C4'-P energy: -38.478
tors. eta vs tors. theta energy: -77.502
Dist. restrs. and SS energy: 14.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -830.228364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.228364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.045676 (E_RNA)
where:
Base-Base interactions energy: -526.493
where: short stacking energy: -225.007
Base-Backbone interact. energy: 0.969
local terms energy: -313.521622
where:
bonds (distance) C4'-P energy: -63.085
bonds (distance) P-C4' energy: -63.043
flat angles C4'-P-C4' energy: -68.618
flat angles P-C4'-P energy: -57.624
tors. eta vs tors. theta energy: -61.152
Dist. restrs. and SS energy: 8.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -795.024080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.024080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.981070 (E_RNA)
where:
Base-Base interactions energy: -528.632
where: short stacking energy: -201.280
Base-Backbone interact. energy: 4.011
local terms energy: -278.360619
where:
bonds (distance) C4'-P energy: -60.831
bonds (distance) P-C4' energy: -54.107
flat angles C4'-P-C4' energy: -66.610
flat angles P-C4'-P energy: -43.078
tors. eta vs tors. theta energy: -53.734
Dist. restrs. and SS energy: 7.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1265.448545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.448545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.985737 (E_RNA)
where:
Base-Base interactions energy: -840.147
where: short stacking energy: -366.111
Base-Backbone interact. energy: -1.134
local terms energy: -424.704450
where:
bonds (distance) C4'-P energy: -74.481
bonds (distance) P-C4' energy: -77.883
flat angles C4'-P-C4' energy: -93.262
flat angles P-C4'-P energy: -60.341
tors. eta vs tors. theta energy: -118.737
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1251.725205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.725205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.433318 (E_RNA)
where:
Base-Base interactions energy: -822.479
where: short stacking energy: -332.024
Base-Backbone interact. energy: -3.973
local terms energy: -426.980554
where:
bonds (distance) C4'-P energy: -79.620
bonds (distance) P-C4' energy: -80.316
flat angles C4'-P-C4' energy: -90.136
flat angles P-C4'-P energy: -57.044
tors. eta vs tors. theta energy: -119.865
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: 3, replica: 9
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1227.992123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.992123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.295894 (E_RNA)
where:
Base-Base interactions energy: -828.098
where: short stacking energy: -322.710
Base-Backbone interact. energy: -1.272
local terms energy: -400.926140
where:
bonds (distance) C4'-P energy: -73.850
bonds (distance) P-C4' energy: -80.712
flat angles C4'-P-C4' energy: -93.099
flat angles P-C4'-P energy: -45.725
tors. eta vs tors. theta energy: -107.540
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1184.400632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.400632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.223146 (E_RNA)
where:
Base-Base interactions energy: -771.743
where: short stacking energy: -323.455
Base-Backbone interact. energy: 2.022
local terms energy: -417.502139
where:
bonds (distance) C4'-P energy: -64.088
bonds (distance) P-C4' energy: -76.827
flat angles C4'-P-C4' energy: -91.321
flat angles P-C4'-P energy: -67.379
tors. eta vs tors. theta energy: -117.886
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1049.891247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.891247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.932436 (E_RNA)
where:
Base-Base interactions energy: -686.542
where: short stacking energy: -271.418
Base-Backbone interact. energy: 0.890
local terms energy: -369.280778
where:
bonds (distance) C4'-P energy: -78.175
bonds (distance) P-C4' energy: -72.699
flat angles C4'-P-C4' energy: -73.964
flat angles P-C4'-P energy: -57.224
tors. eta vs tors. theta energy: -87.218
Dist. restrs. and SS energy: 5.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -986.320600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.320600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.562706 (E_RNA)
where:
Base-Base interactions energy: -646.648
where: short stacking energy: -260.747
Base-Backbone interact. energy: 2.713
local terms energy: -344.627652
where:
bonds (distance) C4'-P energy: -70.419
bonds (distance) P-C4' energy: -73.192
flat angles C4'-P-C4' energy: -61.973
flat angles P-C4'-P energy: -57.699
tors. eta vs tors. theta energy: -81.345
Dist. restrs. and SS energy: 2.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -970.001763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.001763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.545135 (E_RNA)
where:
Base-Base interactions energy: -620.633
where: short stacking energy: -232.230
Base-Backbone interact. energy: -0.026
local terms energy: -357.886005
where:
bonds (distance) C4'-P energy: -68.044
bonds (distance) P-C4' energy: -83.832
flat angles C4'-P-C4' energy: -72.754
flat angles P-C4'-P energy: -52.171
tors. eta vs tors. theta energy: -81.084
Dist. restrs. and SS energy: 8.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -876.744690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.744690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.659269 (E_RNA)
where:
Base-Base interactions energy: -556.744
where: short stacking energy: -233.135
Base-Backbone interact. energy: -0.820
local terms energy: -329.095497
where:
bonds (distance) C4'-P energy: -75.721
bonds (distance) P-C4' energy: -66.317
flat angles C4'-P-C4' energy: -64.706
flat angles P-C4'-P energy: -45.001
tors. eta vs tors. theta energy: -77.352
Dist. restrs. and SS energy: 9.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -863.023233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.023233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.710008 (E_RNA)
where:
Base-Base interactions energy: -567.249
where: short stacking energy: -201.899
Base-Backbone interact. energy: -0.901
local terms energy: -303.560451
where:
bonds (distance) C4'-P energy: -49.058
bonds (distance) P-C4' energy: -78.884
flat angles C4'-P-C4' energy: -61.846
flat angles P-C4'-P energy: -53.300
tors. eta vs tors. theta energy: -60.473
Dist. restrs. and SS energy: 8.687 (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: 7
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -792.888247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.888247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.126956 (E_RNA)
where:
Base-Base interactions energy: -517.225
where: short stacking energy: -207.936
Base-Backbone interact. energy: -0.465
local terms energy: -287.437600
where:
bonds (distance) C4'-P energy: -61.280
bonds (distance) P-C4' energy: -64.101
flat angles C4'-P-C4' energy: -67.319
flat angles P-C4'-P energy: -38.933
tors. eta vs tors. theta energy: -55.805
Dist. restrs. and SS energy: 12.239 (S_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: 137
Temperature: 0.900000
Total energy: -1258.659306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.659306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.971815 (E_RNA)
where:
Base-Base interactions energy: -836.457
where: short stacking energy: -366.615
Base-Backbone interact. energy: -0.237
local terms energy: -425.278532
where:
bonds (distance) C4'-P energy: -78.592
bonds (distance) P-C4' energy: -77.911
flat angles C4'-P-C4' energy: -86.446
flat angles P-C4'-P energy: -60.325
tors. eta vs tors. theta energy: -122.004
Dist. restrs. and SS energy: 3.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1229.717703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.717703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.509576 (E_RNA)
where:
Base-Base interactions energy: -826.064
where: short stacking energy: -345.383
Base-Backbone interact. energy: -1.707
local terms energy: -402.738571
where:
bonds (distance) C4'-P energy: -72.909
bonds (distance) P-C4' energy: -68.864
flat angles C4'-P-C4' energy: -91.286
flat angles P-C4'-P energy: -60.351
tors. eta vs tors. theta energy: -109.328
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: 3, replica: 1
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1245.444844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.444844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.339343 (E_RNA)
where:
Base-Base interactions energy: -827.373
where: short stacking energy: -362.014
Base-Backbone interact. energy: -0.504
local terms energy: -419.463107
where:
bonds (distance) C4'-P energy: -91.572
bonds (distance) P-C4' energy: -64.882
flat angles C4'-P-C4' energy: -86.849
flat angles P-C4'-P energy: -58.915
tors. eta vs tors. theta energy: -117.245
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1200.247515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.247515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.906940 (E_RNA)
where:
Base-Base interactions energy: -816.330
where: short stacking energy: -350.340
Base-Backbone interact. energy: 2.823
local terms energy: -388.400677
where:
bonds (distance) C4'-P energy: -68.276
bonds (distance) P-C4' energy: -63.907
flat angles C4'-P-C4' energy: -86.421
flat angles P-C4'-P energy: -48.856
tors. eta vs tors. theta energy: -120.941
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -1077.987305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.987305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.147492 (E_RNA)
where:
Base-Base interactions energy: -696.947
where: short stacking energy: -260.928
Base-Backbone interact. energy: -1.356
local terms energy: -388.843879
where:
bonds (distance) C4'-P energy: -71.462
bonds (distance) P-C4' energy: -73.653
flat angles C4'-P-C4' energy: -79.668
flat angles P-C4'-P energy: -56.133
tors. eta vs tors. theta energy: -107.929
Dist. restrs. and SS energy: 9.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -1015.067953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.067953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.554878 (E_RNA)
where:
Base-Base interactions energy: -684.472
where: short stacking energy: -263.925
Base-Backbone interact. energy: 1.555
local terms energy: -342.637804
where:
bonds (distance) C4'-P energy: -69.908
bonds (distance) P-C4' energy: -65.981
flat angles C4'-P-C4' energy: -75.649
flat angles P-C4'-P energy: -45.424
tors. eta vs tors. theta energy: -85.675
Dist. restrs. and SS energy: 10.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -979.989659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.989659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.382608 (E_RNA)
where:
Base-Base interactions energy: -642.390
where: short stacking energy: -261.850
Base-Backbone interact. energy: -0.483
local terms energy: -338.509545
where:
bonds (distance) C4'-P energy: -51.570
bonds (distance) P-C4' energy: -71.316
flat angles C4'-P-C4' energy: -71.638
flat angles P-C4'-P energy: -56.376
tors. eta vs tors. theta energy: -87.610
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: 8, replica: 8
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -852.474332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.474332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.719272 (E_RNA)
where:
Base-Base interactions energy: -546.684
where: short stacking energy: -223.201
Base-Backbone interact. energy: 1.521
local terms energy: -313.556165
where:
bonds (distance) C4'-P energy: -60.914
bonds (distance) P-C4' energy: -74.890
flat angles C4'-P-C4' energy: -74.212
flat angles P-C4'-P energy: -35.943
tors. eta vs tors. theta energy: -67.597
Dist. restrs. and SS energy: 6.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -832.386584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.386584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.755394 (E_RNA)
where:
Base-Base interactions energy: -550.610
where: short stacking energy: -217.222
Base-Backbone interact. energy: -0.059
local terms energy: -285.087300
where:
bonds (distance) C4'-P energy: -43.418
bonds (distance) P-C4' energy: -63.748
flat angles C4'-P-C4' energy: -70.084
flat angles P-C4'-P energy: -44.031
tors. eta vs tors. theta energy: -63.805
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -759.149524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.149524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.476015 (E_RNA)
where:
Base-Base interactions energy: -514.960
where: short stacking energy: -200.239
Base-Backbone interact. energy: 0.285
local terms energy: -256.800471
where:
bonds (distance) C4'-P energy: -54.552
bonds (distance) P-C4' energy: -60.067
flat angles C4'-P-C4' energy: -58.645
flat angles P-C4'-P energy: -31.102
tors. eta vs tors. theta energy: -52.435
Dist. restrs. and SS energy: 12.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1278.179731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.179731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.721314 (E_RNA)
where:
Base-Base interactions energy: -851.941
where: short stacking energy: -366.190
Base-Backbone interact. energy: -1.310
local terms energy: -426.469647
where:
bonds (distance) C4'-P energy: -79.689
bonds (distance) P-C4' energy: -77.505
flat angles C4'-P-C4' energy: -86.637
flat angles P-C4'-P energy: -62.113
tors. eta vs tors. theta energy: -120.526
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1250.100223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.100223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.705632 (E_RNA)
where:
Base-Base interactions energy: -848.024
where: short stacking energy: -339.358
Base-Backbone interact. energy: -0.217
local terms energy: -404.464564
where:
bonds (distance) C4'-P energy: -68.375
bonds (distance) P-C4' energy: -71.485
flat angles C4'-P-C4' energy: -85.782
flat angles P-C4'-P energy: -62.362
tors. eta vs tors. theta energy: -116.460
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: 3, replica: 1
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1249.802993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.802993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.492815 (E_RNA)
where:
Base-Base interactions energy: -826.146
where: short stacking energy: -345.932
Base-Backbone interact. energy: -1.949
local terms energy: -423.397597
where:
bonds (distance) C4'-P energy: -67.865
bonds (distance) P-C4' energy: -86.386
flat angles C4'-P-C4' energy: -90.415
flat angles P-C4'-P energy: -60.822
tors. eta vs tors. theta energy: -117.909
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: 4, replica: 5
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1177.200252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.200252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.853361 (E_RNA)
where:
Base-Base interactions energy: -785.621
where: short stacking energy: -336.204
Base-Backbone interact. energy: -0.597
local terms energy: -391.636199
where:
bonds (distance) C4'-P energy: -61.426
bonds (distance) P-C4' energy: -64.669
flat angles C4'-P-C4' energy: -86.299
flat angles P-C4'-P energy: -60.674
tors. eta vs tors. theta energy: -118.568
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: 4
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1035.685916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.685916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.088948 (E_RNA)
where:
Base-Base interactions energy: -698.531
where: short stacking energy: -281.633
Base-Backbone interact. energy: -2.069
local terms energy: -344.489387
where:
bonds (distance) C4'-P energy: -53.400
bonds (distance) P-C4' energy: -76.442
flat angles C4'-P-C4' energy: -73.720
flat angles P-C4'-P energy: -53.328
tors. eta vs tors. theta energy: -87.599
Dist. restrs. and SS energy: 9.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -994.095561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.095561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.922837 (E_RNA)
where:
Base-Base interactions energy: -671.943
where: short stacking energy: -271.731
Base-Backbone interact. energy: 1.251
local terms energy: -330.230846
where:
bonds (distance) C4'-P energy: -75.955
bonds (distance) P-C4' energy: -65.456
flat angles C4'-P-C4' energy: -68.404
flat angles P-C4'-P energy: -44.115
tors. eta vs tors. theta energy: -76.301
Dist. restrs. and SS energy: 6.827 (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: 6
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -1015.970271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.970271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.823751 (E_RNA)
where:
Base-Base interactions energy: -666.549
where: short stacking energy: -276.860
Base-Backbone interact. energy: -2.084
local terms energy: -348.190879
where:
bonds (distance) C4'-P energy: -63.279
bonds (distance) P-C4' energy: -76.356
flat angles C4'-P-C4' energy: -79.713
flat angles P-C4'-P energy: -40.707
tors. eta vs tors. theta energy: -88.135
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: 8, replica: 8
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -840.818578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.818578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.541010 (E_RNA)
where:
Base-Base interactions energy: -576.653
where: short stacking energy: -237.986
Base-Backbone interact. energy: -0.206
local terms energy: -266.681234
where:
bonds (distance) C4'-P energy: -60.957
bonds (distance) P-C4' energy: -53.341
flat angles C4'-P-C4' energy: -49.102
flat angles P-C4'-P energy: -41.530
tors. eta vs tors. theta energy: -61.751
Dist. restrs. and SS energy: 2.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -831.390044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.390044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.879907 (E_RNA)
where:
Base-Base interactions energy: -535.155
where: short stacking energy: -208.893
Base-Backbone interact. energy: -1.110
local terms energy: -302.614622
where:
bonds (distance) C4'-P energy: -58.985
bonds (distance) P-C4' energy: -65.486
flat angles C4'-P-C4' energy: -81.010
flat angles P-C4'-P energy: -37.444
tors. eta vs tors. theta energy: -59.690
Dist. restrs. and SS energy: 7.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -814.515484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.515484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.046170 (E_RNA)
where:
Base-Base interactions energy: -529.241
where: short stacking energy: -234.600
Base-Backbone interact. energy: -0.639
local terms energy: -295.166320
where:
bonds (distance) C4'-P energy: -68.499
bonds (distance) P-C4' energy: -57.465
flat angles C4'-P-C4' energy: -54.183
flat angles P-C4'-P energy: -44.715
tors. eta vs tors. theta energy: -70.305
Dist. restrs. and SS energy: 10.531 (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: 2
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1287.750767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.750767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.538344 (E_RNA)
where:
Base-Base interactions energy: -858.143
where: short stacking energy: -373.983
Base-Backbone interact. energy: 2.116
local terms energy: -433.510671
where:
bonds (distance) C4'-P energy: -76.668
bonds (distance) P-C4' energy: -80.602
flat angles C4'-P-C4' energy: -89.234
flat angles P-C4'-P energy: -61.601
tors. eta vs tors. theta energy: -125.405
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1269.214996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.214996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.571805 (E_RNA)
where:
Base-Base interactions energy: -852.585
where: short stacking energy: -344.942
Base-Backbone interact. energy: -1.028
local terms energy: -416.959216
where:
bonds (distance) C4'-P energy: -78.502
bonds (distance) P-C4' energy: -68.099
flat angles C4'-P-C4' energy: -88.953
flat angles P-C4'-P energy: -60.642
tors. eta vs tors. theta energy: -120.764
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1229.785139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.785139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.637435 (E_RNA)
where:
Base-Base interactions energy: -830.597
where: short stacking energy: -352.666
Base-Backbone interact. energy: -2.586
local terms energy: -399.454413
where:
bonds (distance) C4'-P energy: -81.508
bonds (distance) P-C4' energy: -67.418
flat angles C4'-P-C4' energy: -71.951
flat angles P-C4'-P energy: -57.074
tors. eta vs tors. theta energy: -121.503
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: 4, replica: 5
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1146.145906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.145906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.735006 (E_RNA)
where:
Base-Base interactions energy: -758.205
where: short stacking energy: -316.811
Base-Backbone interact. energy: -0.499
local terms energy: -388.030648
where:
bonds (distance) C4'-P energy: -60.141
bonds (distance) P-C4' energy: -79.785
flat angles C4'-P-C4' energy: -81.254
flat angles P-C4'-P energy: -58.654
tors. eta vs tors. theta energy: -108.197
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: 4
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1065.176021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.176021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.984366 (E_RNA)
where:
Base-Base interactions energy: -710.864
where: short stacking energy: -287.047
Base-Backbone interact. energy: -1.330
local terms energy: -361.790507
where:
bonds (distance) C4'-P energy: -66.225
bonds (distance) P-C4' energy: -73.484
flat angles C4'-P-C4' energy: -78.944
flat angles P-C4'-P energy: -49.424
tors. eta vs tors. theta energy: -93.714
Dist. restrs. and SS energy: 8.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -1015.855823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.855823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.307953 (E_RNA)
where:
Base-Base interactions energy: -671.714
where: short stacking energy: -264.805
Base-Backbone interact. energy: -2.197
local terms energy: -343.397652
where:
bonds (distance) C4'-P energy: -52.422
bonds (distance) P-C4' energy: -75.067
flat angles C4'-P-C4' energy: -78.108
flat angles P-C4'-P energy: -56.378
tors. eta vs tors. theta energy: -81.423
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: 7, replica: 3
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -947.156523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.156523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.849434 (E_RNA)
where:
Base-Base interactions energy: -625.877
where: short stacking energy: -236.789
Base-Backbone interact. energy: 0.369
local terms energy: -330.341889
where:
bonds (distance) C4'-P energy: -63.477
bonds (distance) P-C4' energy: -67.308
flat angles C4'-P-C4' energy: -65.644
flat angles P-C4'-P energy: -54.429
tors. eta vs tors. theta energy: -79.484
Dist. restrs. and SS energy: 8.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -896.308488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.308488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.974000 (E_RNA)
where:
Base-Base interactions energy: -570.530
where: short stacking energy: -236.031
Base-Backbone interact. energy: -1.033
local terms energy: -333.411593
where:
bonds (distance) C4'-P energy: -69.157
bonds (distance) P-C4' energy: -76.799
flat angles C4'-P-C4' energy: -73.567
flat angles P-C4'-P energy: -44.857
tors. eta vs tors. theta energy: -69.033
Dist. restrs. and SS energy: 8.666 (S_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: 139
Temperature: 1.300000
Total energy: -839.057854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.057854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.160379 (E_RNA)
where:
Base-Base interactions energy: -554.719
where: short stacking energy: -227.680
Base-Backbone interact. energy: -0.511
local terms energy: -287.931012
where:
bonds (distance) C4'-P energy: -60.542
bonds (distance) P-C4' energy: -56.848
flat angles C4'-P-C4' energy: -64.824
flat angles P-C4'-P energy: -48.458
tors. eta vs tors. theta energy: -57.259
Dist. restrs. and SS energy: 4.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -837.556792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.556792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.748537 (E_RNA)
where:
Base-Base interactions energy: -535.735
where: short stacking energy: -233.901
Base-Backbone interact. energy: 0.874
local terms energy: -310.887296
where:
bonds (distance) C4'-P energy: -48.732
bonds (distance) P-C4' energy: -67.976
flat angles C4'-P-C4' energy: -65.447
flat angles P-C4'-P energy: -55.245
tors. eta vs tors. theta energy: -73.488
Dist. restrs. and SS energy: 8.192 (S_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: 140
Temperature: 0.900000
Total energy: -1286.860607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.860607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.653447 (E_RNA)
where:
Base-Base interactions energy: -841.394
where: short stacking energy: -371.118
Base-Backbone interact. energy: -0.508
local terms energy: -445.751335
where:
bonds (distance) C4'-P energy: -75.207
bonds (distance) P-C4' energy: -84.493
flat angles C4'-P-C4' energy: -89.024
flat angles P-C4'-P energy: -63.877
tors. eta vs tors. theta energy: -133.150
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: 2, replica: 9
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1267.894424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.894424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.075386 (E_RNA)
where:
Base-Base interactions energy: -856.016
where: short stacking energy: -349.134
Base-Backbone interact. energy: 2.405
local terms energy: -415.464308
where:
bonds (distance) C4'-P energy: -79.543
bonds (distance) P-C4' energy: -74.225
flat angles C4'-P-C4' energy: -86.011
flat angles P-C4'-P energy: -57.553
tors. eta vs tors. theta energy: -118.133
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: 3, replica: 1
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1214.674687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.674687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.777536 (E_RNA)
where:
Base-Base interactions energy: -810.972
where: short stacking energy: -332.189
Base-Backbone interact. energy: -4.054
local terms energy: -401.751702
where:
bonds (distance) C4'-P energy: -75.011
bonds (distance) P-C4' energy: -85.271
flat angles C4'-P-C4' energy: -80.153
flat angles P-C4'-P energy: -48.898
tors. eta vs tors. theta energy: -112.418
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1142.752447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.752447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.286972 (E_RNA)
where:
Base-Base interactions energy: -757.809
where: short stacking energy: -308.908
Base-Backbone interact. energy: 2.083
local terms energy: -388.560300
where:
bonds (distance) C4'-P energy: -71.676
bonds (distance) P-C4' energy: -69.683
flat angles C4'-P-C4' energy: -77.328
flat angles P-C4'-P energy: -48.813
tors. eta vs tors. theta energy: -121.061
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -1046.180492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.180492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.824771 (E_RNA)
where:
Base-Base interactions energy: -712.068
where: short stacking energy: -281.975
Base-Backbone interact. energy: -3.175
local terms energy: -339.581379
where:
bonds (distance) C4'-P energy: -63.769
bonds (distance) P-C4' energy: -59.238
flat angles C4'-P-C4' energy: -76.270
flat angles P-C4'-P energy: -54.636
tors. eta vs tors. theta energy: -85.669
Dist. restrs. and SS energy: 8.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -1019.771910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.771910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.617551 (E_RNA)
where:
Base-Base interactions energy: -675.522
where: short stacking energy: -264.594
Base-Backbone interact. energy: -1.864
local terms energy: -344.232183
where:
bonds (distance) C4'-P energy: -77.813
bonds (distance) P-C4' energy: -66.860
flat angles C4'-P-C4' energy: -65.978
flat angles P-C4'-P energy: -55.244
tors. eta vs tors. theta energy: -78.337
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -977.841757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.841757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.523477 (E_RNA)
where:
Base-Base interactions energy: -648.034
where: short stacking energy: -245.314
Base-Backbone interact. energy: -2.500
local terms energy: -331.989128
where:
bonds (distance) C4'-P energy: -60.585
bonds (distance) P-C4' energy: -71.193
flat angles C4'-P-C4' energy: -76.416
flat angles P-C4'-P energy: -46.968
tors. eta vs tors. theta energy: -76.827
Dist. restrs. and SS energy: 4.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -862.104897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.104897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.505828 (E_RNA)
where:
Base-Base interactions energy: -539.459
where: short stacking energy: -211.767
Base-Backbone interact. energy: 1.304
local terms energy: -330.350253
where:
bonds (distance) C4'-P energy: -86.308
bonds (distance) P-C4' energy: -73.664
flat angles C4'-P-C4' energy: -80.345
flat angles P-C4'-P energy: -37.836
tors. eta vs tors. theta energy: -52.196
Dist. restrs. and SS energy: 6.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -875.896853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.896853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.878245 (E_RNA)
where:
Base-Base interactions energy: -572.054
where: short stacking energy: -226.602
Base-Backbone interact. energy: -1.455
local terms energy: -313.369223
where:
bonds (distance) C4'-P energy: -60.360
bonds (distance) P-C4' energy: -61.333
flat angles C4'-P-C4' energy: -73.677
flat angles P-C4'-P energy: -47.840
tors. eta vs tors. theta energy: -70.159
Dist. restrs. and SS energy: 10.981 (S_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: 140
Temperature: 1.350000
Total energy: -829.786425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.786425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.323586 (E_RNA)
where:
Base-Base interactions energy: -548.254
where: short stacking energy: -224.555
Base-Backbone interact. energy: -0.319
local terms energy: -286.750099
where:
bonds (distance) C4'-P energy: -52.451
bonds (distance) P-C4' energy: -62.531
flat angles C4'-P-C4' energy: -66.654
flat angles P-C4'-P energy: -39.892
tors. eta vs tors. theta energy: -65.222
Dist. restrs. and SS energy: 5.537 (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: 2
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1285.928802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.928802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.857170 (E_RNA)
where:
Base-Base interactions energy: -858.541
where: short stacking energy: -372.328
Base-Backbone interact. energy: 0.878
local terms energy: -429.193660
where:
bonds (distance) C4'-P energy: -81.445
bonds (distance) P-C4' energy: -79.850
flat angles C4'-P-C4' energy: -89.207
flat angles P-C4'-P energy: -57.527
tors. eta vs tors. theta energy: -121.164
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: 2, replica: 9
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1278.508168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.508168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.061059 (E_RNA)
where:
Base-Base interactions energy: -852.673
where: short stacking energy: -364.694
Base-Backbone interact. energy: -0.195
local terms energy: -427.193669
where:
bonds (distance) C4'-P energy: -78.428
bonds (distance) P-C4' energy: -82.604
flat angles C4'-P-C4' energy: -80.413
flat angles P-C4'-P energy: -64.235
tors. eta vs tors. theta energy: -121.514
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -1191.481067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.481067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.639738 (E_RNA)
where:
Base-Base interactions energy: -791.801
where: short stacking energy: -350.730
Base-Backbone interact. energy: 2.813
local terms energy: -402.651538
where:
bonds (distance) C4'-P energy: -72.099
bonds (distance) P-C4' energy: -75.015
flat angles C4'-P-C4' energy: -81.188
flat angles P-C4'-P energy: -56.727
tors. eta vs tors. theta energy: -117.622
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: 4, replica: 5
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1163.679304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.679304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.707395 (E_RNA)
where:
Base-Base interactions energy: -784.904
where: short stacking energy: -339.960
Base-Backbone interact. energy: 0.654
local terms energy: -380.457632
where:
bonds (distance) C4'-P energy: -84.837
bonds (distance) P-C4' energy: -57.899
flat angles C4'-P-C4' energy: -68.132
flat angles P-C4'-P energy: -49.654
tors. eta vs tors. theta energy: -119.935
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: 5, replica: 4
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -1067.952281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.952281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.679577 (E_RNA)
where:
Base-Base interactions energy: -710.524
where: short stacking energy: -272.576
Base-Backbone interact. energy: -0.432
local terms energy: -364.723463
where:
bonds (distance) C4'-P energy: -72.804
bonds (distance) P-C4' energy: -63.393
flat angles C4'-P-C4' energy: -79.858
flat angles P-C4'-P energy: -59.858
tors. eta vs tors. theta energy: -88.810
Dist. restrs. and SS energy: 7.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -1035.202816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.202816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.498654 (E_RNA)
where:
Base-Base interactions energy: -681.466
where: short stacking energy: -283.378
Base-Backbone interact. energy: -3.375
local terms energy: -354.657515
where:
bonds (distance) C4'-P energy: -63.854
bonds (distance) P-C4' energy: -66.978
flat angles C4'-P-C4' energy: -74.579
flat angles P-C4'-P energy: -53.279
tors. eta vs tors. theta energy: -95.968
Dist. restrs. and SS energy: 4.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -970.306799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.306799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.309250 (E_RNA)
where:
Base-Base interactions energy: -635.337
where: short stacking energy: -261.421
Base-Backbone interact. energy: 3.109
local terms energy: -340.080820
where:
bonds (distance) C4'-P energy: -67.619
bonds (distance) P-C4' energy: -67.604
flat angles C4'-P-C4' energy: -69.396
flat angles P-C4'-P energy: -47.844
tors. eta vs tors. theta energy: -87.619
Dist. restrs. and SS energy: 2.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -877.523875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.523875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.972152 (E_RNA)
where:
Base-Base interactions energy: -564.959
where: short stacking energy: -231.283
Base-Backbone interact. energy: 0.143
local terms energy: -317.156043
where:
bonds (distance) C4'-P energy: -61.988
bonds (distance) P-C4' energy: -72.682
flat angles C4'-P-C4' energy: -65.922
flat angles P-C4'-P energy: -43.013
tors. eta vs tors. theta energy: -73.551
Dist. restrs. and SS energy: 4.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -864.886553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.886553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.978960 (E_RNA)
where:
Base-Base interactions energy: -560.108
where: short stacking energy: -251.606
Base-Backbone interact. energy: 1.479
local terms energy: -312.350459
where:
bonds (distance) C4'-P energy: -70.340
bonds (distance) P-C4' energy: -64.291
flat angles C4'-P-C4' energy: -71.988
flat angles P-C4'-P energy: -40.675
tors. eta vs tors. theta energy: -65.056
Dist. restrs. and SS energy: 6.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -803.545790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.545790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.847854 (E_RNA)
where:
Base-Base interactions energy: -517.143
where: short stacking energy: -211.744
Base-Backbone interact. energy: -1.825
local terms energy: -291.879648
where:
bonds (distance) C4'-P energy: -59.152
bonds (distance) P-C4' energy: -68.764
flat angles C4'-P-C4' energy: -69.670
flat angles P-C4'-P energy: -35.265
tors. eta vs tors. theta energy: -59.029
Dist. restrs. and SS energy: 7.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1296.332321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.332321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.144894 (E_RNA)
where:
Base-Base interactions energy: -864.310
where: short stacking energy: -351.635
Base-Backbone interact. energy: -0.515
local terms energy: -432.320423
where:
bonds (distance) C4'-P energy: -79.237
bonds (distance) P-C4' energy: -85.358
flat angles C4'-P-C4' energy: -87.744
flat angles P-C4'-P energy: -63.038
tors. eta vs tors. theta energy: -116.944
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: 2
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -1250.686709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.686709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.162361 (E_RNA)
where:
Base-Base interactions energy: -838.400
where: short stacking energy: -362.163
Base-Backbone interact. energy: -1.699
local terms energy: -412.063535
where:
bonds (distance) C4'-P energy: -72.202
bonds (distance) P-C4' energy: -72.044
flat angles C4'-P-C4' energy: -86.033
flat angles P-C4'-P energy: -59.927
tors. eta vs tors. theta energy: -121.856
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: 3, replica: 1
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -1183.427811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.427811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.079374 (E_RNA)
where:
Base-Base interactions energy: -773.255
where: short stacking energy: -335.116
Base-Backbone interact. energy: 0.486
local terms energy: -411.310204
where:
bonds (distance) C4'-P energy: -72.600
bonds (distance) P-C4' energy: -75.609
flat angles C4'-P-C4' energy: -93.081
flat angles P-C4'-P energy: -55.126
tors. eta vs tors. theta energy: -114.893
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: 5
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1182.005672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.005672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.119552 (E_RNA)
where:
Base-Base interactions energy: -777.602
where: short stacking energy: -323.458
Base-Backbone interact. energy: -0.327
local terms energy: -405.190802
where:
bonds (distance) C4'-P energy: -82.146
bonds (distance) P-C4' energy: -68.772
flat angles C4'-P-C4' energy: -75.393
flat angles P-C4'-P energy: -61.715
tors. eta vs tors. theta energy: -117.165
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: 5, replica: 4
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1063.949138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.949138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.097957 (E_RNA)
where:
Base-Base interactions energy: -709.246
where: short stacking energy: -292.831
Base-Backbone interact. energy: -1.177
local terms energy: -363.675548
where:
bonds (distance) C4'-P energy: -61.884
bonds (distance) P-C4' energy: -62.357
flat angles C4'-P-C4' energy: -85.052
flat angles P-C4'-P energy: -58.589
tors. eta vs tors. theta energy: -95.795
Dist. restrs. and SS energy: 10.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -1046.462405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.462405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.747574 (E_RNA)
where:
Base-Base interactions energy: -705.753
where: short stacking energy: -292.723
Base-Backbone interact. energy: 0.305
local terms energy: -349.299819
where:
bonds (distance) C4'-P energy: -79.667
bonds (distance) P-C4' energy: -69.270
flat angles C4'-P-C4' energy: -76.394
flat angles P-C4'-P energy: -45.768
tors. eta vs tors. theta energy: -78.200
Dist. restrs. and SS energy: 8.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -978.190875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.190875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.913603 (E_RNA)
where:
Base-Base interactions energy: -642.322
where: short stacking energy: -269.222
Base-Backbone interact. energy: -0.663
local terms energy: -337.928808
where:
bonds (distance) C4'-P energy: -69.081
bonds (distance) P-C4' energy: -77.973
flat angles C4'-P-C4' energy: -66.195
flat angles P-C4'-P energy: -52.282
tors. eta vs tors. theta energy: -72.398
Dist. restrs. and SS energy: 2.723 (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: 8
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -891.256293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.256293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.520936 (E_RNA)
where:
Base-Base interactions energy: -546.067
where: short stacking energy: -222.089
Base-Backbone interact. energy: -1.668
local terms energy: -347.785435
where:
bonds (distance) C4'-P energy: -77.885
bonds (distance) P-C4' energy: -68.856
flat angles C4'-P-C4' energy: -74.806
flat angles P-C4'-P energy: -55.137
tors. eta vs tors. theta energy: -71.100
Dist. restrs. and SS energy: 4.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -837.752493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.752493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.169183 (E_RNA)
where:
Base-Base interactions energy: -549.401
where: short stacking energy: -237.441
Base-Backbone interact. energy: -0.187
local terms energy: -293.582147
where:
bonds (distance) C4'-P energy: -55.908
bonds (distance) P-C4' energy: -58.463
flat angles C4'-P-C4' energy: -73.494
flat angles P-C4'-P energy: -36.521
tors. eta vs tors. theta energy: -69.197
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: 10, replica: 7
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -823.206968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.206968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.653928 (E_RNA)
where:
Base-Base interactions energy: -521.035
where: short stacking energy: -203.219
Base-Backbone interact. energy: -1.293
local terms energy: -312.326085
where:
bonds (distance) C4'-P energy: -74.632
bonds (distance) P-C4' energy: -63.138
flat angles C4'-P-C4' energy: -63.931
flat angles P-C4'-P energy: -40.206
tors. eta vs tors. theta energy: -70.419
Dist. restrs. and SS energy: 11.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1292.316127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.316127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.596023 (E_RNA)
where:
Base-Base interactions energy: -852.037
where: short stacking energy: -350.666
Base-Backbone interact. energy: -2.616
local terms energy: -439.942788
where:
bonds (distance) C4'-P energy: -81.134
bonds (distance) P-C4' energy: -81.847
flat angles C4'-P-C4' energy: -97.249
flat angles P-C4'-P energy: -59.518
tors. eta vs tors. theta energy: -120.195
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -1249.094799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.094799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.359173 (E_RNA)
where:
Base-Base interactions energy: -833.847
where: short stacking energy: -358.229
Base-Backbone interact. energy: -1.185
local terms energy: -415.326965
where:
bonds (distance) C4'-P energy: -73.216
bonds (distance) P-C4' energy: -78.513
flat angles C4'-P-C4' energy: -79.854
flat angles P-C4'-P energy: -63.433
tors. eta vs tors. theta energy: -120.311
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1170.403213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.403213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.522220 (E_RNA)
where:
Base-Base interactions energy: -756.799
where: short stacking energy: -326.639
Base-Backbone interact. energy: -0.436
local terms energy: -414.287204
where:
bonds (distance) C4'-P energy: -81.623
bonds (distance) P-C4' energy: -82.268
flat angles C4'-P-C4' energy: -91.963
flat angles P-C4'-P energy: -49.304
tors. eta vs tors. theta energy: -109.128
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: 4, replica: 5
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1165.612190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.612190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.359553 (E_RNA)
where:
Base-Base interactions energy: -777.700
where: short stacking energy: -323.371
Base-Backbone interact. energy: 0.788
local terms energy: -390.447521
where:
bonds (distance) C4'-P energy: -53.262
bonds (distance) P-C4' energy: -77.263
flat angles C4'-P-C4' energy: -87.172
flat angles P-C4'-P energy: -55.512
tors. eta vs tors. theta energy: -117.238
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -1043.468933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.468933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.806346 (E_RNA)
where:
Base-Base interactions energy: -695.850
where: short stacking energy: -270.718
Base-Backbone interact. energy: -0.984
local terms energy: -356.971663
where:
bonds (distance) C4'-P energy: -72.095
bonds (distance) P-C4' energy: -74.038
flat angles C4'-P-C4' energy: -76.652
flat angles P-C4'-P energy: -52.006
tors. eta vs tors. theta energy: -82.181
Dist. restrs. and SS energy: 10.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -1029.998168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.998168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.708658 (E_RNA)
where:
Base-Base interactions energy: -707.042
where: short stacking energy: -290.573
Base-Backbone interact. energy: 1.814
local terms energy: -335.480600
where:
bonds (distance) C4'-P energy: -56.735
bonds (distance) P-C4' energy: -63.130
flat angles C4'-P-C4' energy: -80.386
flat angles P-C4'-P energy: -54.140
tors. eta vs tors. theta energy: -81.089
Dist. restrs. and SS energy: 10.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -943.932670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.932670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.210827 (E_RNA)
where:
Base-Base interactions energy: -590.903
where: short stacking energy: -229.779
Base-Backbone interact. energy: -5.749
local terms energy: -349.558979
where:
bonds (distance) C4'-P energy: -68.905
bonds (distance) P-C4' energy: -72.585
flat angles C4'-P-C4' energy: -80.204
flat angles P-C4'-P energy: -58.456
tors. eta vs tors. theta energy: -69.410
Dist. restrs. and SS energy: 2.278 (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: 8
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -877.244863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.244863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.665706 (E_RNA)
where:
Base-Base interactions energy: -576.948
where: short stacking energy: -229.560
Base-Backbone interact. energy: 1.442
local terms energy: -304.160015
where:
bonds (distance) C4'-P energy: -60.039
bonds (distance) P-C4' energy: -69.167
flat angles C4'-P-C4' energy: -67.925
flat angles P-C4'-P energy: -42.952
tors. eta vs tors. theta energy: -64.077
Dist. restrs. and SS energy: 2.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -824.491396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.491396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.549194 (E_RNA)
where:
Base-Base interactions energy: -525.807
where: short stacking energy: -220.457
Base-Backbone interact. energy: -0.394
local terms energy: -304.348590
where:
bonds (distance) C4'-P energy: -56.797
bonds (distance) P-C4' energy: -67.797
flat angles C4'-P-C4' energy: -66.264
flat angles P-C4'-P energy: -43.585
tors. eta vs tors. theta energy: -69.906
Dist. restrs. and SS energy: 6.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -844.764924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.764924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.637776 (E_RNA)
where:
Base-Base interactions energy: -547.887
where: short stacking energy: -223.590
Base-Backbone interact. energy: 0.166
local terms energy: -303.917182
where:
bonds (distance) C4'-P energy: -50.803
bonds (distance) P-C4' energy: -54.237
flat angles C4'-P-C4' energy: -73.946
flat angles P-C4'-P energy: -42.548
tors. eta vs tors. theta energy: -82.383
Dist. restrs. and SS energy: 6.873 (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: 144
Temperature: 0.900000
Total energy: -1284.072528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.072528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.036952 (E_RNA)
where:
Base-Base interactions energy: -864.850
where: short stacking energy: -345.105
Base-Backbone interact. energy: -0.647
local terms energy: -420.539734
where:
bonds (distance) C4'-P energy: -81.124
bonds (distance) P-C4' energy: -76.386
flat angles C4'-P-C4' energy: -91.804
flat angles P-C4'-P energy: -63.057
tors. eta vs tors. theta energy: -108.169
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: 2, replica: 2
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1239.197340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.197340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.731974 (E_RNA)
where:
Base-Base interactions energy: -829.449
where: short stacking energy: -356.006
Base-Backbone interact. energy: -2.381
local terms energy: -408.902273
where:
bonds (distance) C4'-P energy: -66.021
bonds (distance) P-C4' energy: -76.862
flat angles C4'-P-C4' energy: -84.093
flat angles P-C4'-P energy: -56.464
tors. eta vs tors. theta energy: -125.462
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1172.528468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.528468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.817866 (E_RNA)
where:
Base-Base interactions energy: -758.150
where: short stacking energy: -315.519
Base-Backbone interact. energy: -1.546
local terms energy: -416.121985
where:
bonds (distance) C4'-P energy: -78.347
bonds (distance) P-C4' energy: -79.147
flat angles C4'-P-C4' energy: -89.010
flat angles P-C4'-P energy: -55.695
tors. eta vs tors. theta energy: -113.923
Dist. restrs. and SS energy: 3.289 (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: 5
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1149.754606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.754606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.597032 (E_RNA)
where:
Base-Base interactions energy: -754.085
where: short stacking energy: -322.915
Base-Backbone interact. energy: 0.923
local terms energy: -398.435344
where:
bonds (distance) C4'-P energy: -78.394
bonds (distance) P-C4' energy: -75.673
flat angles C4'-P-C4' energy: -89.028
flat angles P-C4'-P energy: -42.003
tors. eta vs tors. theta energy: -113.338
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -1069.014093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.014093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.410490 (E_RNA)
where:
Base-Base interactions energy: -702.509
where: short stacking energy: -306.946
Base-Backbone interact. energy: 0.766
local terms energy: -376.667941
where:
bonds (distance) C4'-P energy: -76.594
bonds (distance) P-C4' energy: -72.574
flat angles C4'-P-C4' energy: -77.649
flat angles P-C4'-P energy: -53.951
tors. eta vs tors. theta energy: -95.900
Dist. restrs. and SS energy: 9.396 (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: 3
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -1047.140484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.140484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.628178 (E_RNA)
where:
Base-Base interactions energy: -704.892
where: short stacking energy: -275.057
Base-Backbone interact. energy: -2.935
local terms energy: -344.801811
where:
bonds (distance) C4'-P energy: -60.605
bonds (distance) P-C4' energy: -72.849
flat angles C4'-P-C4' energy: -68.654
flat angles P-C4'-P energy: -58.285
tors. eta vs tors. theta energy: -84.410
Dist. restrs. and SS energy: 5.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -958.054948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.054948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.993778 (E_RNA)
where:
Base-Base interactions energy: -612.205
where: short stacking energy: -253.485
Base-Backbone interact. energy: -0.488
local terms energy: -347.300846
where:
bonds (distance) C4'-P energy: -76.533
bonds (distance) P-C4' energy: -79.260
flat angles C4'-P-C4' energy: -66.616
flat angles P-C4'-P energy: -44.388
tors. eta vs tors. theta energy: -80.503
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -887.114922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.114922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.254752 (E_RNA)
where:
Base-Base interactions energy: -559.746
where: short stacking energy: -234.082
Base-Backbone interact. energy: -1.002
local terms energy: -337.506526
where:
bonds (distance) C4'-P energy: -73.038
bonds (distance) P-C4' energy: -67.735
flat angles C4'-P-C4' energy: -67.251
flat angles P-C4'-P energy: -48.167
tors. eta vs tors. theta energy: -81.317
Dist. restrs. and SS energy: 11.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -840.201381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.201381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.940699 (E_RNA)
where:
Base-Base interactions energy: -547.302
where: short stacking energy: -224.487
Base-Backbone interact. energy: -0.175
local terms energy: -296.463910
where:
bonds (distance) C4'-P energy: -65.746
bonds (distance) P-C4' energy: -65.526
flat angles C4'-P-C4' energy: -57.967
flat angles P-C4'-P energy: -42.256
tors. eta vs tors. theta energy: -64.969
Dist. restrs. and SS energy: 3.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -822.474134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.474134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.385546 (E_RNA)
where:
Base-Base interactions energy: -553.479
where: short stacking energy: -218.442
Base-Backbone interact. energy: -0.207
local terms energy: -276.699125
where:
bonds (distance) C4'-P energy: -58.561
bonds (distance) P-C4' energy: -48.017
flat angles C4'-P-C4' energy: -76.164
flat angles P-C4'-P energy: -33.148
tors. eta vs tors. theta energy: -60.809
Dist. restrs. and SS energy: 7.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1303.942594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.942594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.959640 (E_RNA)
where:
Base-Base interactions energy: -873.351
where: short stacking energy: -347.062
Base-Backbone interact. energy: -2.754
local terms energy: -429.854695
where:
bonds (distance) C4'-P energy: -76.205
bonds (distance) P-C4' energy: -75.183
flat angles C4'-P-C4' energy: -91.362
flat angles P-C4'-P energy: -67.646
tors. eta vs tors. theta energy: -119.458
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: 2, replica: 2
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1248.959152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.959152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.125387 (E_RNA)
where:
Base-Base interactions energy: -824.096
where: short stacking energy: -329.992
Base-Backbone interact. energy: -0.830
local terms energy: -425.199587
where:
bonds (distance) C4'-P energy: -74.525
bonds (distance) P-C4' energy: -76.303
flat angles C4'-P-C4' energy: -95.994
flat angles P-C4'-P energy: -58.738
tors. eta vs tors. theta energy: -119.639
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1163.137518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.137518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.123801 (E_RNA)
where:
Base-Base interactions energy: -781.945
where: short stacking energy: -333.362
Base-Backbone interact. energy: -0.990
local terms energy: -382.187888
where:
bonds (distance) C4'-P energy: -55.773
bonds (distance) P-C4' energy: -74.849
flat angles C4'-P-C4' energy: -89.735
flat angles P-C4'-P energy: -46.252
tors. eta vs tors. theta energy: -115.579
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: 4, replica: 5
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1162.553463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.553463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.723700 (E_RNA)
where:
Base-Base interactions energy: -771.828
where: short stacking energy: -337.944
Base-Backbone interact. energy: 0.555
local terms energy: -392.450683
where:
bonds (distance) C4'-P energy: -65.773
bonds (distance) P-C4' energy: -67.395
flat angles C4'-P-C4' energy: -88.111
flat angles P-C4'-P energy: -55.767
tors. eta vs tors. theta energy: -115.405
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -1087.701898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.701898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.951797 (E_RNA)
where:
Base-Base interactions energy: -726.675
where: short stacking energy: -311.648
Base-Backbone interact. energy: -0.134
local terms energy: -369.142997
where:
bonds (distance) C4'-P energy: -65.787
bonds (distance) P-C4' energy: -75.203
flat angles C4'-P-C4' energy: -81.543
flat angles P-C4'-P energy: -46.526
tors. eta vs tors. theta energy: -100.084
Dist. restrs. and SS energy: 8.250 (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: 3
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -1079.353459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.353459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.267855 (E_RNA)
where:
Base-Base interactions energy: -740.569
where: short stacking energy: -285.050
Base-Backbone interact. energy: 0.215
local terms energy: -347.913352
where:
bonds (distance) C4'-P energy: -65.432
bonds (distance) P-C4' energy: -53.426
flat angles C4'-P-C4' energy: -74.094
flat angles P-C4'-P energy: -64.747
tors. eta vs tors. theta energy: -90.214
Dist. restrs. and SS energy: 8.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -942.763853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.763853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.635268 (E_RNA)
where:
Base-Base interactions energy: -624.164
where: short stacking energy: -262.225
Base-Backbone interact. energy: 4.100
local terms energy: -329.571600
where:
bonds (distance) C4'-P energy: -71.570
bonds (distance) P-C4' energy: -67.743
flat angles C4'-P-C4' energy: -67.179
flat angles P-C4'-P energy: -41.943
tors. eta vs tors. theta energy: -81.136
Dist. restrs. and SS energy: 6.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -873.501662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.501662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.883111 (E_RNA)
where:
Base-Base interactions energy: -565.224
where: short stacking energy: -226.924
Base-Backbone interact. energy: -0.679
local terms energy: -316.980699
where:
bonds (distance) C4'-P energy: -70.043
bonds (distance) P-C4' energy: -60.914
flat angles C4'-P-C4' energy: -67.651
flat angles P-C4'-P energy: -51.335
tors. eta vs tors. theta energy: -67.038
Dist. restrs. and SS energy: 9.381 (S_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: -838.289078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.289078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.344764 (E_RNA)
where:
Base-Base interactions energy: -531.246
where: short stacking energy: -214.485
Base-Backbone interact. energy: 1.057
local terms energy: -318.155220
where:
bonds (distance) C4'-P energy: -67.283
bonds (distance) P-C4' energy: -73.931
flat angles C4'-P-C4' energy: -73.147
flat angles P-C4'-P energy: -40.702
tors. eta vs tors. theta energy: -63.092
Dist. restrs. and SS energy: 10.056 (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: 7
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -816.935450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.935450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.250881 (E_RNA)
where:
Base-Base interactions energy: -516.572
where: short stacking energy: -214.791
Base-Backbone interact. energy: 4.886
local terms energy: -312.565207
where:
bonds (distance) C4'-P energy: -51.797
bonds (distance) P-C4' energy: -62.633
flat angles C4'-P-C4' energy: -65.570
flat angles P-C4'-P energy: -56.723
tors. eta vs tors. theta energy: -75.843
Dist. restrs. and SS energy: 7.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1308.134640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.134640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.048910 (E_RNA)
where:
Base-Base interactions energy: -864.346
where: short stacking energy: -355.769
Base-Backbone interact. energy: -1.802
local terms energy: -444.901062
where:
bonds (distance) C4'-P energy: -81.564
bonds (distance) P-C4' energy: -80.038
flat angles C4'-P-C4' energy: -89.948
flat angles P-C4'-P energy: -70.072
tors. eta vs tors. theta energy: -123.279
Dist. restrs. and SS energy: 2.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1281.279930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.279930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.226809 (E_RNA)
where:
Base-Base interactions energy: -837.200
where: short stacking energy: -377.374
Base-Backbone interact. energy: -2.568
local terms energy: -443.458973
where:
bonds (distance) C4'-P energy: -73.304
bonds (distance) P-C4' energy: -83.758
flat angles C4'-P-C4' energy: -86.306
flat angles P-C4'-P energy: -65.585
tors. eta vs tors. theta energy: -134.507
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: 3, replica: 5
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1188.478305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.478305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.717708 (E_RNA)
where:
Base-Base interactions energy: -784.673
where: short stacking energy: -327.760
Base-Backbone interact. energy: 0.420
local terms energy: -405.464673
where:
bonds (distance) C4'-P energy: -81.693
bonds (distance) P-C4' energy: -68.167
flat angles C4'-P-C4' energy: -84.516
flat angles P-C4'-P energy: -60.414
tors. eta vs tors. theta energy: -110.675
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: 4, replica: 1
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1170.489405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.489405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.453001 (E_RNA)
where:
Base-Base interactions energy: -775.104
where: short stacking energy: -329.762
Base-Backbone interact. energy: 1.354
local terms energy: -397.702760
where:
bonds (distance) C4'-P energy: -73.909
bonds (distance) P-C4' energy: -71.722
flat angles C4'-P-C4' energy: -78.456
flat angles P-C4'-P energy: -61.289
tors. eta vs tors. theta energy: -112.327
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -1082.411114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.411114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.353242 (E_RNA)
where:
Base-Base interactions energy: -720.442
where: short stacking energy: -290.683
Base-Backbone interact. energy: 1.080
local terms energy: -371.991837
where:
bonds (distance) C4'-P energy: -76.398
bonds (distance) P-C4' energy: -66.655
flat angles C4'-P-C4' energy: -73.447
flat angles P-C4'-P energy: -57.054
tors. eta vs tors. theta energy: -98.438
Dist. restrs. and SS energy: 8.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -1042.181731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.181731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.954523 (E_RNA)
where:
Base-Base interactions energy: -718.115
where: short stacking energy: -290.628
Base-Backbone interact. energy: 1.323
local terms energy: -334.162777
where:
bonds (distance) C4'-P energy: -49.352
bonds (distance) P-C4' energy: -74.449
flat angles C4'-P-C4' energy: -75.574
flat angles P-C4'-P energy: -40.619
tors. eta vs tors. theta energy: -94.169
Dist. restrs. and SS energy: 8.773 (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: 146
Temperature: 1.200000
Total energy: -936.238182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.238182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.893540 (E_RNA)
where:
Base-Base interactions energy: -624.685
where: short stacking energy: -282.759
Base-Backbone interact. energy: 5.231
local terms energy: -325.439895
where:
bonds (distance) C4'-P energy: -62.557
bonds (distance) P-C4' energy: -57.219
flat angles C4'-P-C4' energy: -79.529
flat angles P-C4'-P energy: -43.550
tors. eta vs tors. theta energy: -82.585
Dist. restrs. and SS energy: 8.655 (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: 10
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -872.465819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.465819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.774500 (E_RNA)
where:
Base-Base interactions energy: -557.045
where: short stacking energy: -224.432
Base-Backbone interact. energy: 0.057
local terms energy: -320.786206
where:
bonds (distance) C4'-P energy: -60.442
bonds (distance) P-C4' energy: -63.559
flat angles C4'-P-C4' energy: -70.735
flat angles P-C4'-P energy: -49.998
tors. eta vs tors. theta energy: -76.052
Dist. restrs. and SS energy: 5.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -856.007612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.007612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.238832 (E_RNA)
where:
Base-Base interactions energy: -552.188
where: short stacking energy: -209.795
Base-Backbone interact. energy: -2.308
local terms energy: -308.742195
where:
bonds (distance) C4'-P energy: -66.861
bonds (distance) P-C4' energy: -57.312
flat angles C4'-P-C4' energy: -67.153
flat angles P-C4'-P energy: -49.900
tors. eta vs tors. theta energy: -67.516
Dist. restrs. and SS energy: 7.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -824.706935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.706935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.380740 (E_RNA)
where:
Base-Base interactions energy: -534.834
where: short stacking energy: -225.789
Base-Backbone interact. energy: -1.381
local terms energy: -303.165305
where:
bonds (distance) C4'-P energy: -54.002
bonds (distance) P-C4' energy: -63.925
flat angles C4'-P-C4' energy: -65.287
flat angles P-C4'-P energy: -41.985
tors. eta vs tors. theta energy: -77.966
Dist. restrs. and SS energy: 14.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1307.010085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.010085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.936903 (E_RNA)
where:
Base-Base interactions energy: -871.938
where: short stacking energy: -355.544
Base-Backbone interact. energy: 3.177
local terms energy: -440.175669
where:
bonds (distance) C4'-P energy: -90.571
bonds (distance) P-C4' energy: -90.123
flat angles C4'-P-C4' energy: -88.174
flat angles P-C4'-P energy: -58.592
tors. eta vs tors. theta energy: -112.717
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1283.972726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.972726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.024903 (E_RNA)
where:
Base-Base interactions energy: -847.210
where: short stacking energy: -360.795
Base-Backbone interact. energy: -2.918
local terms energy: -435.897187
where:
bonds (distance) C4'-P energy: -81.499
bonds (distance) P-C4' energy: -68.549
flat angles C4'-P-C4' energy: -90.026
flat angles P-C4'-P energy: -68.039
tors. eta vs tors. theta energy: -127.785
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1182.198633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.198633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.068461 (E_RNA)
where:
Base-Base interactions energy: -780.058
where: short stacking energy: -337.207
Base-Backbone interact. energy: -0.429
local terms energy: -402.581961
where:
bonds (distance) C4'-P energy: -59.841
bonds (distance) P-C4' energy: -86.527
flat angles C4'-P-C4' energy: -83.676
flat angles P-C4'-P energy: -52.186
tors. eta vs tors. theta energy: -120.351
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1127.541807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.541807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.102122 (E_RNA)
where:
Base-Base interactions energy: -762.671
where: short stacking energy: -317.590
Base-Backbone interact. energy: -0.664
local terms energy: -375.766447
where:
bonds (distance) C4'-P energy: -65.563
bonds (distance) P-C4' energy: -70.918
flat angles C4'-P-C4' energy: -84.214
flat angles P-C4'-P energy: -51.676
tors. eta vs tors. theta energy: -103.395
Dist. restrs. and SS energy: 11.560 (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: 1
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -1119.225218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.225218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.017641 (E_RNA)
where:
Base-Base interactions energy: -764.352
where: short stacking energy: -297.104
Base-Backbone interact. energy: 1.300
local terms energy: -360.966002
where:
bonds (distance) C4'-P energy: -55.858
bonds (distance) P-C4' energy: -69.018
flat angles C4'-P-C4' energy: -78.264
flat angles P-C4'-P energy: -52.690
tors. eta vs tors. theta energy: -105.137
Dist. restrs. and SS energy: 4.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -1007.553312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.553312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.687853 (E_RNA)
where:
Base-Base interactions energy: -666.414
where: short stacking energy: -253.524
Base-Backbone interact. energy: -1.930
local terms energy: -349.343797
where:
bonds (distance) C4'-P energy: -66.382
bonds (distance) P-C4' energy: -76.688
flat angles C4'-P-C4' energy: -79.489
flat angles P-C4'-P energy: -54.214
tors. eta vs tors. theta energy: -72.572
Dist. restrs. and SS energy: 10.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -910.931067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.931067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.498494 (E_RNA)
where:
Base-Base interactions energy: -588.303
where: short stacking energy: -238.277
Base-Backbone interact. energy: -0.778
local terms energy: -327.417117
where:
bonds (distance) C4'-P energy: -70.835
bonds (distance) P-C4' energy: -80.353
flat angles C4'-P-C4' energy: -64.641
flat angles P-C4'-P energy: -41.835
tors. eta vs tors. theta energy: -69.752
Dist. restrs. and SS energy: 5.567 (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: 8
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -907.220667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.220667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.321392 (E_RNA)
where:
Base-Base interactions energy: -615.293
where: short stacking energy: -247.878
Base-Backbone interact. energy: -0.724
local terms energy: -302.304414
where:
bonds (distance) C4'-P energy: -49.694
bonds (distance) P-C4' energy: -65.720
flat angles C4'-P-C4' energy: -64.719
flat angles P-C4'-P energy: -39.995
tors. eta vs tors. theta energy: -82.177
Dist. restrs. and SS energy: 11.101 (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: 10
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -829.389455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.389455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.951389 (E_RNA)
where:
Base-Base interactions energy: -551.299
where: short stacking energy: -226.644
Base-Backbone interact. energy: -0.995
local terms energy: -282.657743
where:
bonds (distance) C4'-P energy: -62.068
bonds (distance) P-C4' energy: -63.931
flat angles C4'-P-C4' energy: -54.859
flat angles P-C4'-P energy: -36.997
tors. eta vs tors. theta energy: -64.803
Dist. restrs. and SS energy: 5.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -795.409463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.409463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.815239 (E_RNA)
where:
Base-Base interactions energy: -507.185
where: short stacking energy: -201.441
Base-Backbone interact. energy: -2.441
local terms energy: -290.189428
where:
bonds (distance) C4'-P energy: -58.191
bonds (distance) P-C4' energy: -69.436
flat angles C4'-P-C4' energy: -58.884
flat angles P-C4'-P energy: -32.222
tors. eta vs tors. theta energy: -71.456
Dist. restrs. and SS energy: 4.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1306.222283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.222283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.319320 (E_RNA)
where:
Base-Base interactions energy: -874.207
where: short stacking energy: -348.553
Base-Backbone interact. energy: -3.891
local terms energy: -430.221600
where:
bonds (distance) C4'-P energy: -84.947
bonds (distance) P-C4' energy: -71.825
flat angles C4'-P-C4' energy: -88.692
flat angles P-C4'-P energy: -63.481
tors. eta vs tors. theta energy: -121.277
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1252.170122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.170122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.558781 (E_RNA)
where:
Base-Base interactions energy: -825.096
where: short stacking energy: -331.361
Base-Backbone interact. energy: -0.964
local terms energy: -427.499168
where:
bonds (distance) C4'-P energy: -77.805
bonds (distance) P-C4' energy: -72.016
flat angles C4'-P-C4' energy: -84.731
flat angles P-C4'-P energy: -64.870
tors. eta vs tors. theta energy: -128.076
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: 3, replica: 5
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1188.400467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.400467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.047969 (E_RNA)
where:
Base-Base interactions energy: -794.657
where: short stacking energy: -332.502
Base-Backbone interact. energy: -1.114
local terms energy: -393.276809
where:
bonds (distance) C4'-P energy: -67.989
bonds (distance) P-C4' energy: -70.056
flat angles C4'-P-C4' energy: -77.756
flat angles P-C4'-P energy: -59.577
tors. eta vs tors. theta energy: -117.899
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: 4
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -1108.898851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.898851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.548916 (E_RNA)
where:
Base-Base interactions energy: -729.614
where: short stacking energy: -300.627
Base-Backbone interact. energy: -1.890
local terms energy: -388.044753
where:
bonds (distance) C4'-P energy: -63.048
bonds (distance) P-C4' energy: -71.785
flat angles C4'-P-C4' energy: -84.035
flat angles P-C4'-P energy: -61.505
tors. eta vs tors. theta energy: -107.672
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: 5, replica: 1
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -1091.520947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.520947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.768118 (E_RNA)
where:
Base-Base interactions energy: -727.595
where: short stacking energy: -297.510
Base-Backbone interact. energy: 0.053
local terms energy: -366.226100
where:
bonds (distance) C4'-P energy: -66.672
bonds (distance) P-C4' energy: -61.029
flat angles C4'-P-C4' energy: -76.910
flat angles P-C4'-P energy: -60.124
tors. eta vs tors. theta energy: -101.491
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -1027.848486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.848486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.280371 (E_RNA)
where:
Base-Base interactions energy: -676.518
where: short stacking energy: -268.154
Base-Backbone interact. energy: 0.024
local terms energy: -358.785989
where:
bonds (distance) C4'-P energy: -79.180
bonds (distance) P-C4' energy: -71.365
flat angles C4'-P-C4' energy: -77.077
flat angles P-C4'-P energy: -50.906
tors. eta vs tors. theta energy: -80.258
Dist. restrs. and SS energy: 7.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -956.735599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.735599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.399052 (E_RNA)
where:
Base-Base interactions energy: -625.284
where: short stacking energy: -272.011
Base-Backbone interact. energy: 0.527
local terms energy: -334.642336
where:
bonds (distance) C4'-P energy: -64.190
bonds (distance) P-C4' energy: -60.143
flat angles C4'-P-C4' energy: -79.997
flat angles P-C4'-P energy: -43.930
tors. eta vs tors. theta energy: -86.381
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -867.603005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.603005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.617986 (E_RNA)
where:
Base-Base interactions energy: -572.288
where: short stacking energy: -246.041
Base-Backbone interact. energy: 1.126
local terms energy: -302.456036
where:
bonds (distance) C4'-P energy: -49.662
bonds (distance) P-C4' energy: -77.538
flat angles C4'-P-C4' energy: -65.473
flat angles P-C4'-P energy: -36.313
tors. eta vs tors. theta energy: -73.469
Dist. restrs. and SS energy: 6.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -844.688141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.688141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.011800 (E_RNA)
where:
Base-Base interactions energy: -553.760
where: short stacking energy: -228.369
Base-Backbone interact. energy: -1.839
local terms energy: -294.411901
where:
bonds (distance) C4'-P energy: -65.963
bonds (distance) P-C4' energy: -43.442
flat angles C4'-P-C4' energy: -73.671
flat angles P-C4'-P energy: -45.815
tors. eta vs tors. theta energy: -65.521
Dist. restrs. and SS energy: 5.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -775.192347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.192347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.979625 (E_RNA)
where:
Base-Base interactions energy: -503.590
where: short stacking energy: -201.969
Base-Backbone interact. energy: -2.044
local terms energy: -282.345847
where:
bonds (distance) C4'-P energy: -51.244
bonds (distance) P-C4' energy: -70.838
flat angles C4'-P-C4' energy: -56.475
flat angles P-C4'-P energy: -42.491
tors. eta vs tors. theta energy: -61.298
Dist. restrs. and SS energy: 12.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1332.540251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.540251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.827986 (E_RNA)
where:
Base-Base interactions energy: -889.710
where: short stacking energy: -375.455
Base-Backbone interact. energy: -1.815
local terms energy: -442.303056
where:
bonds (distance) C4'-P energy: -75.036
bonds (distance) P-C4' energy: -91.530
flat angles C4'-P-C4' energy: -82.569
flat angles P-C4'-P energy: -62.439
tors. eta vs tors. theta energy: -130.730
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1259.774328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.774328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.404594 (E_RNA)
where:
Base-Base interactions energy: -837.154
where: short stacking energy: -363.578
Base-Backbone interact. energy: -2.254
local terms energy: -420.997388
where:
bonds (distance) C4'-P energy: -77.942
bonds (distance) P-C4' energy: -67.791
flat angles C4'-P-C4' energy: -82.945
flat angles P-C4'-P energy: -67.108
tors. eta vs tors. theta energy: -125.211
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: 3, replica: 5
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -1202.944196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.944196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.948488 (E_RNA)
where:
Base-Base interactions energy: -785.998
where: short stacking energy: -341.863
Base-Backbone interact. energy: -2.894
local terms energy: -415.056130
where:
bonds (distance) C4'-P energy: -78.139
bonds (distance) P-C4' energy: -78.708
flat angles C4'-P-C4' energy: -84.633
flat angles P-C4'-P energy: -56.589
tors. eta vs tors. theta energy: -116.987
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: 4, replica: 1
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -1119.467341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.467341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.696120 (E_RNA)
where:
Base-Base interactions energy: -739.229
where: short stacking energy: -302.876
Base-Backbone interact. energy: -1.124
local terms energy: -381.343108
where:
bonds (distance) C4'-P energy: -70.940
bonds (distance) P-C4' energy: -68.288
flat angles C4'-P-C4' energy: -80.900
flat angles P-C4'-P energy: -57.105
tors. eta vs tors. theta energy: -104.110
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -1091.527564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.527564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.556319 (E_RNA)
where:
Base-Base interactions energy: -724.691
where: short stacking energy: -277.965
Base-Backbone interact. energy: 4.499
local terms energy: -380.364583
where:
bonds (distance) C4'-P energy: -70.733
bonds (distance) P-C4' energy: -74.593
flat angles C4'-P-C4' energy: -78.530
flat angles P-C4'-P energy: -58.221
tors. eta vs tors. theta energy: -98.288
Dist. restrs. and SS energy: 9.029 (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: 3
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -1011.042317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.042317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.415408 (E_RNA)
where:
Base-Base interactions energy: -673.767
where: short stacking energy: -258.642
Base-Backbone interact. energy: -2.490
local terms energy: -343.157916
where:
bonds (distance) C4'-P energy: -59.743
bonds (distance) P-C4' energy: -82.208
flat angles C4'-P-C4' energy: -78.132
flat angles P-C4'-P energy: -43.176
tors. eta vs tors. theta energy: -79.899
Dist. restrs. and SS energy: 8.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -948.718341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.718341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.150229 (E_RNA)
where:
Base-Base interactions energy: -617.036
where: short stacking energy: -269.662
Base-Backbone interact. energy: -1.438
local terms energy: -335.676108
where:
bonds (distance) C4'-P energy: -67.394
bonds (distance) P-C4' energy: -61.558
flat angles C4'-P-C4' energy: -66.019
flat angles P-C4'-P energy: -52.553
tors. eta vs tors. theta energy: -88.154
Dist. restrs. and SS energy: 5.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -884.221437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.221437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.960316 (E_RNA)
where:
Base-Base interactions energy: -560.306
where: short stacking energy: -226.914
Base-Backbone interact. energy: 1.816
local terms energy: -329.470236
where:
bonds (distance) C4'-P energy: -78.033
bonds (distance) P-C4' energy: -72.844
flat angles C4'-P-C4' energy: -73.015
flat angles P-C4'-P energy: -34.939
tors. eta vs tors. theta energy: -70.640
Dist. restrs. and SS energy: 3.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -834.519093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.519093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.074834 (E_RNA)
where:
Base-Base interactions energy: -531.208
where: short stacking energy: -209.676
Base-Backbone interact. energy: -0.693
local terms energy: -311.174142
where:
bonds (distance) C4'-P energy: -56.235
bonds (distance) P-C4' energy: -75.442
flat angles C4'-P-C4' energy: -66.826
flat angles P-C4'-P energy: -41.340
tors. eta vs tors. theta energy: -71.331
Dist. restrs. and SS energy: 8.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -789.453081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.453081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.192377 (E_RNA)
where:
Base-Base interactions energy: -499.723
where: short stacking energy: -201.399
Base-Backbone interact. energy: -1.321
local terms energy: -301.148207
where:
bonds (distance) C4'-P energy: -70.534
bonds (distance) P-C4' energy: -63.431
flat angles C4'-P-C4' energy: -66.239
flat angles P-C4'-P energy: -41.079
tors. eta vs tors. theta energy: -59.865
Dist. restrs. and SS energy: 12.739 (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: 9
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1333.425983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.425983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.856710 (E_RNA)
where:
Base-Base interactions energy: -889.151
where: short stacking energy: -373.797
Base-Backbone interact. energy: -2.071
local terms energy: -443.635084
where:
bonds (distance) C4'-P energy: -76.461
bonds (distance) P-C4' energy: -82.445
flat angles C4'-P-C4' energy: -95.411
flat angles P-C4'-P energy: -60.239
tors. eta vs tors. theta energy: -129.080
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1272.486388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.486388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.737879 (E_RNA)
where:
Base-Base interactions energy: -859.674
where: short stacking energy: -360.887
Base-Backbone interact. energy: 0.328
local terms energy: -414.391998
where:
bonds (distance) C4'-P energy: -68.060
bonds (distance) P-C4' energy: -69.097
flat angles C4'-P-C4' energy: -90.931
flat angles P-C4'-P energy: -65.200
tors. eta vs tors. theta energy: -121.105
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -1182.944545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.944545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.714104 (E_RNA)
where:
Base-Base interactions energy: -788.556
where: short stacking energy: -318.391
Base-Backbone interact. energy: -0.317
local terms energy: -395.840478
where:
bonds (distance) C4'-P energy: -65.578
bonds (distance) P-C4' energy: -76.497
flat angles C4'-P-C4' energy: -91.082
flat angles P-C4'-P energy: -48.482
tors. eta vs tors. theta energy: -114.202
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: 1
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -1099.451931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.451931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.194387 (E_RNA)
where:
Base-Base interactions energy: -722.311
where: short stacking energy: -308.426
Base-Backbone interact. energy: -0.947
local terms energy: -377.936145
where:
bonds (distance) C4'-P energy: -75.120
bonds (distance) P-C4' energy: -75.614
flat angles C4'-P-C4' energy: -77.282
flat angles P-C4'-P energy: -44.042
tors. eta vs tors. theta energy: -105.878
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -1034.524980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.524980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.916278 (E_RNA)
where:
Base-Base interactions energy: -710.905
where: short stacking energy: -266.993
Base-Backbone interact. energy: -0.551
local terms energy: -337.460187
where:
bonds (distance) C4'-P energy: -68.919
bonds (distance) P-C4' energy: -60.565
flat angles C4'-P-C4' energy: -82.353
flat angles P-C4'-P energy: -46.065
tors. eta vs tors. theta energy: -79.559
Dist. restrs. and SS energy: 14.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -1030.833043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.833043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.560481 (E_RNA)
where:
Base-Base interactions energy: -687.209
where: short stacking energy: -290.960
Base-Backbone interact. energy: -1.886
local terms energy: -348.466000
where:
bonds (distance) C4'-P energy: -74.380
bonds (distance) P-C4' energy: -52.051
flat angles C4'-P-C4' energy: -77.871
flat angles P-C4'-P energy: -40.977
tors. eta vs tors. theta energy: -103.187
Dist. restrs. and SS energy: 6.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -944.295323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.295323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.435238 (E_RNA)
where:
Base-Base interactions energy: -620.711
where: short stacking energy: -231.831
Base-Backbone interact. energy: 5.640
local terms energy: -333.364155
where:
bonds (distance) C4'-P energy: -62.410
bonds (distance) P-C4' energy: -77.344
flat angles C4'-P-C4' energy: -78.395
flat angles P-C4'-P energy: -42.373
tors. eta vs tors. theta energy: -72.841
Dist. restrs. and SS energy: 4.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -922.103942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.103942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.077270 (E_RNA)
where:
Base-Base interactions energy: -569.115
where: short stacking energy: -225.323
Base-Backbone interact. energy: -0.268
local terms energy: -355.694004
where:
bonds (distance) C4'-P energy: -59.919
bonds (distance) P-C4' energy: -76.019
flat angles C4'-P-C4' energy: -85.465
flat angles P-C4'-P energy: -55.226
tors. eta vs tors. theta energy: -79.065
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -790.912107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.912107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.014236 (E_RNA)
where:
Base-Base interactions energy: -496.855
where: short stacking energy: -194.963
Base-Backbone interact. energy: -2.144
local terms energy: -302.014696
where:
bonds (distance) C4'-P energy: -61.964
bonds (distance) P-C4' energy: -65.343
flat angles C4'-P-C4' energy: -73.937
flat angles P-C4'-P energy: -38.285
tors. eta vs tors. theta energy: -62.486
Dist. restrs. and SS energy: 10.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -813.615906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.615906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.758823 (E_RNA)
where:
Base-Base interactions energy: -535.765
where: short stacking energy: -206.533
Base-Backbone interact. energy: 0.492
local terms energy: -283.485813
where:
bonds (distance) C4'-P energy: -73.291
bonds (distance) P-C4' energy: -61.841
flat angles C4'-P-C4' energy: -47.605
flat angles P-C4'-P energy: -39.675
tors. eta vs tors. theta energy: -61.074
Dist. restrs. and SS energy: 5.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1327.951020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.951020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.587770 (E_RNA)
where:
Base-Base interactions energy: -884.734
where: short stacking energy: -383.286
Base-Backbone interact. energy: 0.011
local terms energy: -443.864916
where:
bonds (distance) C4'-P energy: -82.291
bonds (distance) P-C4' energy: -83.062
flat angles C4'-P-C4' energy: -87.631
flat angles P-C4'-P energy: -57.159
tors. eta vs tors. theta energy: -133.722
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: 2, replica: 2
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1236.360583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.360583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.907473 (E_RNA)
where:
Base-Base interactions energy: -819.501
where: short stacking energy: -339.349
Base-Backbone interact. energy: -1.328
local terms energy: -417.078823
where:
bonds (distance) C4'-P energy: -72.821
bonds (distance) P-C4' energy: -79.936
flat angles C4'-P-C4' energy: -91.868
flat angles P-C4'-P energy: -57.855
tors. eta vs tors. theta energy: -114.600
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: 3, replica: 5
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1201.168005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.168005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.871886 (E_RNA)
where:
Base-Base interactions energy: -785.122
where: short stacking energy: -333.712
Base-Backbone interact. energy: -0.484
local terms energy: -416.266461
where:
bonds (distance) C4'-P energy: -73.960
bonds (distance) P-C4' energy: -79.126
flat angles C4'-P-C4' energy: -93.011
flat angles P-C4'-P energy: -53.073
tors. eta vs tors. theta energy: -117.096
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: 1
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1117.729785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.729785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.612065 (E_RNA)
where:
Base-Base interactions energy: -740.588
where: short stacking energy: -327.398
Base-Backbone interact. energy: -1.076
local terms energy: -376.947721
where:
bonds (distance) C4'-P energy: -66.706
bonds (distance) P-C4' energy: -57.122
flat angles C4'-P-C4' energy: -88.339
flat angles P-C4'-P energy: -58.148
tors. eta vs tors. theta energy: -106.633
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: 3
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -1059.671375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.671375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.104590 (E_RNA)
where:
Base-Base interactions energy: -721.521
where: short stacking energy: -285.193
Base-Backbone interact. energy: 5.613
local terms energy: -353.196824
where:
bonds (distance) C4'-P energy: -74.922
bonds (distance) P-C4' energy: -67.040
flat angles C4'-P-C4' energy: -68.505
flat angles P-C4'-P energy: -60.317
tors. eta vs tors. theta energy: -82.413
Dist. restrs. and SS energy: 9.433 (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: 6
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -975.152842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.152842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.147200 (E_RNA)
where:
Base-Base interactions energy: -631.665
where: short stacking energy: -260.627
Base-Backbone interact. energy: -1.222
local terms energy: -346.260151
where:
bonds (distance) C4'-P energy: -68.551
bonds (distance) P-C4' energy: -70.915
flat angles C4'-P-C4' energy: -67.316
flat angles P-C4'-P energy: -48.332
tors. eta vs tors. theta energy: -91.146
Dist. restrs. and SS energy: 3.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -977.153476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.153476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.914038 (E_RNA)
where:
Base-Base interactions energy: -676.636
where: short stacking energy: -257.028
Base-Backbone interact. energy: -0.199
local terms energy: -308.079291
where:
bonds (distance) C4'-P energy: -59.989
bonds (distance) P-C4' energy: -69.342
flat angles C4'-P-C4' energy: -66.034
flat angles P-C4'-P energy: -30.667
tors. eta vs tors. theta energy: -82.047
Dist. restrs. and SS energy: 7.761 (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: 151
Temperature: 1.250000
Total energy: -914.572124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.572124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.472701 (E_RNA)
where:
Base-Base interactions energy: -583.049
where: short stacking energy: -261.022
Base-Backbone interact. energy: -0.370
local terms energy: -343.053368
where:
bonds (distance) C4'-P energy: -72.582
bonds (distance) P-C4' energy: -63.345
flat angles C4'-P-C4' energy: -74.809
flat angles P-C4'-P energy: -46.439
tors. eta vs tors. theta energy: -85.879
Dist. restrs. and SS energy: 11.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -809.087012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.087012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.295587 (E_RNA)
where:
Base-Base interactions energy: -530.915
where: short stacking energy: -209.080
Base-Backbone interact. energy: -2.630
local terms energy: -280.750581
where:
bonds (distance) C4'-P energy: -60.635
bonds (distance) P-C4' energy: -66.465
flat angles C4'-P-C4' energy: -53.108
flat angles P-C4'-P energy: -42.975
tors. eta vs tors. theta energy: -57.568
Dist. restrs. and SS energy: 5.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -815.024648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.024648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.321020 (E_RNA)
where:
Base-Base interactions energy: -528.816
where: short stacking energy: -202.410
Base-Backbone interact. energy: -2.464
local terms energy: -292.040757
where:
bonds (distance) C4'-P energy: -52.438
bonds (distance) P-C4' energy: -70.966
flat angles C4'-P-C4' energy: -57.084
flat angles P-C4'-P energy: -48.417
tors. eta vs tors. theta energy: -63.136
Dist. restrs. and SS energy: 8.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1287.103620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.103620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.688608 (E_RNA)
where:
Base-Base interactions energy: -859.782
where: short stacking energy: -362.112
Base-Backbone interact. energy: -0.883
local terms energy: -428.024272
where:
bonds (distance) C4'-P energy: -82.909
bonds (distance) P-C4' energy: -67.417
flat angles C4'-P-C4' energy: -93.350
flat angles P-C4'-P energy: -53.551
tors. eta vs tors. theta energy: -130.797
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1239.040595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.040595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.474841 (E_RNA)
where:
Base-Base interactions energy: -812.270
where: short stacking energy: -354.241
Base-Backbone interact. energy: 1.322
local terms energy: -429.526855
where:
bonds (distance) C4'-P energy: -75.626
bonds (distance) P-C4' energy: -82.786
flat angles C4'-P-C4' energy: -84.746
flat angles P-C4'-P energy: -67.314
tors. eta vs tors. theta energy: -119.054
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1214.764693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.764693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.146846 (E_RNA)
where:
Base-Base interactions energy: -805.368
where: short stacking energy: -355.286
Base-Backbone interact. energy: 1.356
local terms energy: -412.135058
where:
bonds (distance) C4'-P energy: -71.038
bonds (distance) P-C4' energy: -78.079
flat angles C4'-P-C4' energy: -88.723
flat angles P-C4'-P energy: -54.779
tors. eta vs tors. theta energy: -119.516
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1155.215804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.215804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.558642 (E_RNA)
where:
Base-Base interactions energy: -750.581
where: short stacking energy: -330.938
Base-Backbone interact. energy: 1.673
local terms energy: -407.650514
where:
bonds (distance) C4'-P energy: -82.904
bonds (distance) P-C4' energy: -72.251
flat angles C4'-P-C4' energy: -84.374
flat angles P-C4'-P energy: -51.823
tors. eta vs tors. theta energy: -116.299
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -1095.647298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.647298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.934939 (E_RNA)
where:
Base-Base interactions energy: -737.589
where: short stacking energy: -303.959
Base-Backbone interact. energy: -1.174
local terms energy: -368.171636
where:
bonds (distance) C4'-P energy: -50.079
bonds (distance) P-C4' energy: -80.144
flat angles C4'-P-C4' energy: -83.589
flat angles P-C4'-P energy: -55.068
tors. eta vs tors. theta energy: -99.292
Dist. restrs. and SS energy: 11.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -955.670476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.670476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.766875 (E_RNA)
where:
Base-Base interactions energy: -624.767
where: short stacking energy: -252.171
Base-Backbone interact. energy: -1.189
local terms energy: -337.811118
where:
bonds (distance) C4'-P energy: -63.114
bonds (distance) P-C4' energy: -73.632
flat angles C4'-P-C4' energy: -72.516
flat angles P-C4'-P energy: -48.119
tors. eta vs tors. theta energy: -80.430
Dist. restrs. and SS energy: 8.096 (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: 4
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -980.039484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.039484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.095500 (E_RNA)
where:
Base-Base interactions energy: -655.534
where: short stacking energy: -254.574
Base-Backbone interact. energy: -2.172
local terms energy: -332.389646
where:
bonds (distance) C4'-P energy: -72.548
bonds (distance) P-C4' energy: -67.353
flat angles C4'-P-C4' energy: -67.897
flat angles P-C4'-P energy: -49.661
tors. eta vs tors. theta energy: -74.931
Dist. restrs. and SS energy: 10.056 (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: 152
Temperature: 1.250000
Total energy: -924.435198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.435198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.385786 (E_RNA)
where:
Base-Base interactions energy: -603.918
where: short stacking energy: -233.033
Base-Backbone interact. energy: -1.178
local terms energy: -326.289737
where:
bonds (distance) C4'-P energy: -51.265
bonds (distance) P-C4' energy: -71.519
flat angles C4'-P-C4' energy: -74.953
flat angles P-C4'-P energy: -54.316
tors. eta vs tors. theta energy: -74.237
Dist. restrs. and SS energy: 6.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -856.141475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.141475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.454432 (E_RNA)
where:
Base-Base interactions energy: -558.290
where: short stacking energy: -225.694
Base-Backbone interact. energy: -0.267
local terms energy: -306.897612
where:
bonds (distance) C4'-P energy: -73.023
bonds (distance) P-C4' energy: -62.378
flat angles C4'-P-C4' energy: -66.780
flat angles P-C4'-P energy: -33.377
tors. eta vs tors. theta energy: -71.339
Dist. restrs. and SS energy: 9.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -812.693963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.693963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.487252 (E_RNA)
where:
Base-Base interactions energy: -532.915
where: short stacking energy: -206.083
Base-Backbone interact. energy: -0.083
local terms energy: -283.489039
where:
bonds (distance) C4'-P energy: -62.392
bonds (distance) P-C4' energy: -74.133
flat angles C4'-P-C4' energy: -54.401
flat angles P-C4'-P energy: -30.059
tors. eta vs tors. theta energy: -62.504
Dist. restrs. and SS energy: 3.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1323.405514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.405514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.095484 (E_RNA)
where:
Base-Base interactions energy: -887.053
where: short stacking energy: -378.687
Base-Backbone interact. energy: -3.242
local terms energy: -435.799624
where:
bonds (distance) C4'-P energy: -85.977
bonds (distance) P-C4' energy: -79.255
flat angles C4'-P-C4' energy: -87.741
flat angles P-C4'-P energy: -64.310
tors. eta vs tors. theta energy: -118.517
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1232.179054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.179054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.437119 (E_RNA)
where:
Base-Base interactions energy: -817.758
where: short stacking energy: -349.034
Base-Backbone interact. energy: 0.287
local terms energy: -416.965901
where:
bonds (distance) C4'-P energy: -73.048
bonds (distance) P-C4' energy: -79.996
flat angles C4'-P-C4' energy: -87.317
flat angles P-C4'-P energy: -57.850
tors. eta vs tors. theta energy: -118.754
Dist. restrs. and SS energy: 2.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -1224.563624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.563624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.607261 (E_RNA)
where:
Base-Base interactions energy: -814.243
where: short stacking energy: -358.085
Base-Backbone interact. energy: 2.308
local terms energy: -413.672604
where:
bonds (distance) C4'-P energy: -72.616
bonds (distance) P-C4' energy: -75.423
flat angles C4'-P-C4' energy: -85.316
flat angles P-C4'-P energy: -52.874
tors. eta vs tors. theta energy: -127.444
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: 1
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1161.619260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.619260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.093362 (E_RNA)
where:
Base-Base interactions energy: -761.111
where: short stacking energy: -326.458
Base-Backbone interact. energy: 0.474
local terms energy: -402.456776
where:
bonds (distance) C4'-P energy: -67.013
bonds (distance) P-C4' energy: -75.492
flat angles C4'-P-C4' energy: -84.684
flat angles P-C4'-P energy: -58.024
tors. eta vs tors. theta energy: -117.243
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -1117.369736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.369736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.665082 (E_RNA)
where:
Base-Base interactions energy: -776.702
where: short stacking energy: -303.450
Base-Backbone interact. energy: -2.461
local terms energy: -347.502582
where:
bonds (distance) C4'-P energy: -63.474
bonds (distance) P-C4' energy: -63.750
flat angles C4'-P-C4' energy: -67.263
flat angles P-C4'-P energy: -55.096
tors. eta vs tors. theta energy: -97.920
Dist. restrs. and SS energy: 9.295 (S_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: 153
Temperature: 1.150000
Total energy: -1023.515146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.515146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.199580 (E_RNA)
where:
Base-Base interactions energy: -680.618
where: short stacking energy: -279.166
Base-Backbone interact. energy: -0.684
local terms energy: -352.897669
where:
bonds (distance) C4'-P energy: -72.929
bonds (distance) P-C4' energy: -69.117
flat angles C4'-P-C4' energy: -87.130
flat angles P-C4'-P energy: -47.580
tors. eta vs tors. theta energy: -76.142
Dist. restrs. and SS energy: 10.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -940.072889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.072889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.611824 (E_RNA)
where:
Base-Base interactions energy: -605.488
where: short stacking energy: -261.549
Base-Backbone interact. energy: 0.697
local terms energy: -342.821142
where:
bonds (distance) C4'-P energy: -62.296
bonds (distance) P-C4' energy: -64.896
flat angles C4'-P-C4' energy: -74.926
flat angles P-C4'-P energy: -51.905
tors. eta vs tors. theta energy: -88.798
Dist. restrs. and SS energy: 7.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -910.770690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.770690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.046298 (E_RNA)
where:
Base-Base interactions energy: -592.136
where: short stacking energy: -249.349
Base-Backbone interact. energy: -0.525
local terms energy: -321.385263
where:
bonds (distance) C4'-P energy: -52.512
bonds (distance) P-C4' energy: -74.326
flat angles C4'-P-C4' energy: -72.849
flat angles P-C4'-P energy: -39.593
tors. eta vs tors. theta energy: -82.105
Dist. restrs. and SS energy: 3.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -869.196861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.196861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.268380 (E_RNA)
where:
Base-Base interactions energy: -588.894
where: short stacking energy: -253.696
Base-Backbone interact. energy: -0.754
local terms energy: -291.620951
where:
bonds (distance) C4'-P energy: -59.517
bonds (distance) P-C4' energy: -55.017
flat angles C4'-P-C4' energy: -72.530
flat angles P-C4'-P energy: -35.279
tors. eta vs tors. theta energy: -69.278
Dist. restrs. and SS energy: 12.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -791.902513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.902513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.441290 (E_RNA)
where:
Base-Base interactions energy: -528.666
where: short stacking energy: -238.442
Base-Backbone interact. energy: -0.077
local terms energy: -269.699043
where:
bonds (distance) C4'-P energy: -46.534
bonds (distance) P-C4' energy: -61.867
flat angles C4'-P-C4' energy: -67.079
flat angles P-C4'-P energy: -30.257
tors. eta vs tors. theta energy: -63.962
Dist. restrs. and SS energy: 6.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1326.305739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.305739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.892052 (E_RNA)
where:
Base-Base interactions energy: -872.344
where: short stacking energy: -372.790
Base-Backbone interact. energy: -2.391
local terms energy: -452.156636
where:
bonds (distance) C4'-P energy: -80.542
bonds (distance) P-C4' energy: -82.988
flat angles C4'-P-C4' energy: -92.975
flat angles P-C4'-P energy: -65.656
tors. eta vs tors. theta energy: -129.995
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: 2
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1244.595429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.595429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.191391 (E_RNA)
where:
Base-Base interactions energy: -819.064
where: short stacking energy: -366.601
Base-Backbone interact. energy: -0.393
local terms energy: -426.733648
where:
bonds (distance) C4'-P energy: -73.000
bonds (distance) P-C4' energy: -81.854
flat angles C4'-P-C4' energy: -89.421
flat angles P-C4'-P energy: -58.393
tors. eta vs tors. theta energy: -124.067
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: 3, replica: 5
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1216.706041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.706041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.146675 (E_RNA)
where:
Base-Base interactions energy: -800.388
where: short stacking energy: -339.539
Base-Backbone interact. energy: 0.358
local terms energy: -418.117354
where:
bonds (distance) C4'-P energy: -76.638
bonds (distance) P-C4' energy: -77.988
flat angles C4'-P-C4' energy: -70.847
flat angles P-C4'-P energy: -66.214
tors. eta vs tors. theta energy: -126.431
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: 4, replica: 1
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1125.193737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.193737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.092362 (E_RNA)
where:
Base-Base interactions energy: -738.101
where: short stacking energy: -308.638
Base-Backbone interact. energy: -1.059
local terms energy: -386.932378
where:
bonds (distance) C4'-P energy: -75.335
bonds (distance) P-C4' energy: -77.693
flat angles C4'-P-C4' energy: -80.391
flat angles P-C4'-P energy: -59.250
tors. eta vs tors. theta energy: -94.263
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: 5, replica: 3
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -1081.860732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.860732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.346226 (E_RNA)
where:
Base-Base interactions energy: -735.936
where: short stacking energy: -295.278
Base-Backbone interact. energy: -3.229
local terms energy: -353.181838
where:
bonds (distance) C4'-P energy: -67.764
bonds (distance) P-C4' energy: -67.476
flat angles C4'-P-C4' energy: -65.472
flat angles P-C4'-P energy: -57.088
tors. eta vs tors. theta energy: -95.383
Dist. restrs. and SS energy: 10.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -978.138577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.138577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.173784 (E_RNA)
where:
Base-Base interactions energy: -668.158
where: short stacking energy: -265.957
Base-Backbone interact. energy: -2.184
local terms energy: -318.831987
where:
bonds (distance) C4'-P energy: -63.461
bonds (distance) P-C4' energy: -64.969
flat angles C4'-P-C4' energy: -64.785
flat angles P-C4'-P energy: -53.984
tors. eta vs tors. theta energy: -71.633
Dist. restrs. and SS energy: 11.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -912.015809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.015809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.067179 (E_RNA)
where:
Base-Base interactions energy: -605.015
where: short stacking energy: -251.823
Base-Backbone interact. energy: 0.257
local terms energy: -314.309352
where:
bonds (distance) C4'-P energy: -55.900
bonds (distance) P-C4' energy: -70.854
flat angles C4'-P-C4' energy: -66.405
flat angles P-C4'-P energy: -53.025
tors. eta vs tors. theta energy: -68.126
Dist. restrs. and SS energy: 7.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -918.758668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.758668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.964403 (E_RNA)
where:
Base-Base interactions energy: -603.547
where: short stacking energy: -243.062
Base-Backbone interact. energy: 1.872
local terms energy: -323.288812
where:
bonds (distance) C4'-P energy: -65.236
bonds (distance) P-C4' energy: -71.551
flat angles C4'-P-C4' energy: -73.375
flat angles P-C4'-P energy: -46.847
tors. eta vs tors. theta energy: -66.279
Dist. restrs. and SS energy: 6.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -869.877036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.877036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.061942 (E_RNA)
where:
Base-Base interactions energy: -565.758
where: short stacking energy: -224.137
Base-Backbone interact. energy: -1.166
local terms energy: -309.137285
where:
bonds (distance) C4'-P energy: -54.669
bonds (distance) P-C4' energy: -75.893
flat angles C4'-P-C4' energy: -70.789
flat angles P-C4'-P energy: -50.671
tors. eta vs tors. theta energy: -57.115
Dist. restrs. and SS energy: 6.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -797.919356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.919356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.514412 (E_RNA)
where:
Base-Base interactions energy: -513.868
where: short stacking energy: -211.361
Base-Backbone interact. energy: -1.616
local terms energy: -294.030113
where:
bonds (distance) C4'-P energy: -49.974
bonds (distance) P-C4' energy: -76.240
flat angles C4'-P-C4' energy: -70.727
flat angles P-C4'-P energy: -40.299
tors. eta vs tors. theta energy: -56.790
Dist. restrs. and SS energy: 11.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1287.833035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.833035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.509425 (E_RNA)
where:
Base-Base interactions energy: -856.746
where: short stacking energy: -336.304
Base-Backbone interact. energy: -2.156
local terms energy: -429.608239
where:
bonds (distance) C4'-P energy: -84.237
bonds (distance) P-C4' energy: -77.282
flat angles C4'-P-C4' energy: -91.766
flat angles P-C4'-P energy: -61.007
tors. eta vs tors. theta energy: -115.316
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: 2, replica: 2
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1250.511993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.511993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.268787 (E_RNA)
where:
Base-Base interactions energy: -844.260
where: short stacking energy: -352.599
Base-Backbone interact. energy: -0.586
local terms energy: -406.423187
where:
bonds (distance) C4'-P energy: -73.033
bonds (distance) P-C4' energy: -84.338
flat angles C4'-P-C4' energy: -86.497
flat angles P-C4'-P energy: -44.907
tors. eta vs tors. theta energy: -117.649
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1207.095717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.095717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.640904 (E_RNA)
where:
Base-Base interactions energy: -804.437
where: short stacking energy: -333.986
Base-Backbone interact. energy: -1.705
local terms energy: -403.498641
where:
bonds (distance) C4'-P energy: -73.694
bonds (distance) P-C4' energy: -75.197
flat angles C4'-P-C4' energy: -87.981
flat angles P-C4'-P energy: -50.463
tors. eta vs tors. theta energy: -116.163
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -1184.544091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.544091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.449661 (E_RNA)
where:
Base-Base interactions energy: -774.402
where: short stacking energy: -365.289
Base-Backbone interact. energy: -0.768
local terms energy: -411.280039
where:
bonds (distance) C4'-P energy: -69.691
bonds (distance) P-C4' energy: -69.368
flat angles C4'-P-C4' energy: -88.956
flat angles P-C4'-P energy: -64.166
tors. eta vs tors. theta energy: -119.099
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -1093.892555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.892555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.230812 (E_RNA)
where:
Base-Base interactions energy: -741.030
where: short stacking energy: -287.370
Base-Backbone interact. energy: 1.794
local terms energy: -363.994445
where:
bonds (distance) C4'-P energy: -65.138
bonds (distance) P-C4' energy: -72.663
flat angles C4'-P-C4' energy: -81.827
flat angles P-C4'-P energy: -50.038
tors. eta vs tors. theta energy: -94.329
Dist. restrs. and SS energy: 9.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -1015.016682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.016682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.767767 (E_RNA)
where:
Base-Base interactions energy: -672.361
where: short stacking energy: -272.239
Base-Backbone interact. energy: 4.625
local terms energy: -355.031502
where:
bonds (distance) C4'-P energy: -69.490
bonds (distance) P-C4' energy: -72.282
flat angles C4'-P-C4' energy: -80.664
flat angles P-C4'-P energy: -44.077
tors. eta vs tors. theta energy: -88.518
Dist. restrs. and SS energy: 7.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -869.856154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.856154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.334785 (E_RNA)
where:
Base-Base interactions energy: -553.523
where: short stacking energy: -237.759
Base-Backbone interact. energy: -0.799
local terms energy: -321.013088
where:
bonds (distance) C4'-P energy: -67.475
bonds (distance) P-C4' energy: -60.638
flat angles C4'-P-C4' energy: -66.261
flat angles P-C4'-P energy: -50.569
tors. eta vs tors. theta energy: -76.070
Dist. restrs. and SS energy: 5.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -949.347912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.347912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.589570 (E_RNA)
where:
Base-Base interactions energy: -621.496
where: short stacking energy: -250.029
Base-Backbone interact. energy: -1.645
local terms energy: -328.448177
where:
bonds (distance) C4'-P energy: -60.979
bonds (distance) P-C4' energy: -61.938
flat angles C4'-P-C4' energy: -82.502
flat angles P-C4'-P energy: -46.480
tors. eta vs tors. theta energy: -76.549
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: 9, replica: 8
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -866.654504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.654504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.415622 (E_RNA)
where:
Base-Base interactions energy: -555.153
where: short stacking energy: -227.819
Base-Backbone interact. energy: -0.747
local terms energy: -320.515304
where:
bonds (distance) C4'-P energy: -56.720
bonds (distance) P-C4' energy: -73.725
flat angles C4'-P-C4' energy: -61.558
flat angles P-C4'-P energy: -51.874
tors. eta vs tors. theta energy: -76.639
Dist. restrs. and SS energy: 9.761 (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: 7
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -792.269056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.269056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.355814 (E_RNA)
where:
Base-Base interactions energy: -515.106
where: short stacking energy: -216.901
Base-Backbone interact. energy: -1.664
local terms energy: -284.585522
where:
bonds (distance) C4'-P energy: -44.350
bonds (distance) P-C4' energy: -67.797
flat angles C4'-P-C4' energy: -59.754
flat angles P-C4'-P energy: -52.160
tors. eta vs tors. theta energy: -60.526
Dist. restrs. and SS energy: 9.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1290.467054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.467054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.502720 (E_RNA)
where:
Base-Base interactions energy: -851.245
where: short stacking energy: -350.946
Base-Backbone interact. energy: -0.631
local terms energy: -439.626537
where:
bonds (distance) C4'-P energy: -84.971
bonds (distance) P-C4' energy: -76.535
flat angles C4'-P-C4' energy: -100.056
flat angles P-C4'-P energy: -60.537
tors. eta vs tors. theta energy: -117.527
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: 2, replica: 2
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1255.240023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.240023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.993903 (E_RNA)
where:
Base-Base interactions energy: -843.403
where: short stacking energy: -352.027
Base-Backbone interact. energy: 3.188
local terms energy: -417.779179
where:
bonds (distance) C4'-P energy: -72.160
bonds (distance) P-C4' energy: -73.335
flat angles C4'-P-C4' energy: -90.377
flat angles P-C4'-P energy: -60.480
tors. eta vs tors. theta energy: -121.427
Dist. restrs. and SS energy: 2.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1209.677279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.677279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.573228 (E_RNA)
where:
Base-Base interactions energy: -793.418
where: short stacking energy: -318.210
Base-Backbone interact. energy: -2.102
local terms energy: -416.053398
where:
bonds (distance) C4'-P energy: -76.836
bonds (distance) P-C4' energy: -84.271
flat angles C4'-P-C4' energy: -80.063
flat angles P-C4'-P energy: -58.900
tors. eta vs tors. theta energy: -115.984
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1182.575047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.575047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.391731 (E_RNA)
where:
Base-Base interactions energy: -770.380
where: short stacking energy: -316.459
Base-Backbone interact. energy: -0.327
local terms energy: -412.684100
where:
bonds (distance) C4'-P energy: -75.289
bonds (distance) P-C4' energy: -75.201
flat angles C4'-P-C4' energy: -83.590
flat angles P-C4'-P energy: -59.967
tors. eta vs tors. theta energy: -118.635
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: 5, replica: 4
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -1047.621232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.621232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.193784 (E_RNA)
where:
Base-Base interactions energy: -708.803
where: short stacking energy: -288.478
Base-Backbone interact. energy: 0.365
local terms energy: -343.755646
where:
bonds (distance) C4'-P energy: -70.078
bonds (distance) P-C4' energy: -59.613
flat angles C4'-P-C4' energy: -70.967
flat angles P-C4'-P energy: -47.663
tors. eta vs tors. theta energy: -95.436
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -1023.873230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.873230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.189456 (E_RNA)
where:
Base-Base interactions energy: -680.410
where: short stacking energy: -260.308
Base-Backbone interact. energy: -1.928
local terms energy: -350.851318
where:
bonds (distance) C4'-P energy: -68.326
bonds (distance) P-C4' energy: -74.841
flat angles C4'-P-C4' energy: -79.284
flat angles P-C4'-P energy: -51.186
tors. eta vs tors. theta energy: -77.215
Dist. restrs. and SS energy: 9.316 (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: 10
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -926.059268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.059268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.118784 (E_RNA)
where:
Base-Base interactions energy: -601.408
where: short stacking energy: -258.301
Base-Backbone interact. energy: 0.740
local terms energy: -334.450781
where:
bonds (distance) C4'-P energy: -62.542
bonds (distance) P-C4' energy: -59.873
flat angles C4'-P-C4' energy: -80.717
flat angles P-C4'-P energy: -47.318
tors. eta vs tors. theta energy: -84.001
Dist. restrs. and SS energy: 9.060 (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: 6
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -871.484775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.484775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.323479 (E_RNA)
where:
Base-Base interactions energy: -564.067
where: short stacking energy: -234.345
Base-Backbone interact. energy: 1.738
local terms energy: -313.995033
where:
bonds (distance) C4'-P energy: -58.252
bonds (distance) P-C4' energy: -70.863
flat angles C4'-P-C4' energy: -66.815
flat angles P-C4'-P energy: -55.400
tors. eta vs tors. theta energy: -62.665
Dist. restrs. and SS energy: 4.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -851.443812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.443812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.499173 (E_RNA)
where:
Base-Base interactions energy: -536.740
where: short stacking energy: -217.500
Base-Backbone interact. energy: -0.856
local terms energy: -317.903532
where:
bonds (distance) C4'-P energy: -60.362
bonds (distance) P-C4' energy: -77.454
flat angles C4'-P-C4' energy: -63.602
flat angles P-C4'-P energy: -45.571
tors. eta vs tors. theta energy: -70.915
Dist. restrs. and SS energy: 4.055 (S_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: 156
Temperature: 1.350000
Total energy: -803.070097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.070097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.933552 (E_RNA)
where:
Base-Base interactions energy: -540.957
where: short stacking energy: -206.809
Base-Backbone interact. energy: 0.245
local terms energy: -268.222143
where:
bonds (distance) C4'-P energy: -58.761
bonds (distance) P-C4' energy: -72.055
flat angles C4'-P-C4' energy: -63.634
flat angles P-C4'-P energy: -27.060
tors. eta vs tors. theta energy: -46.713
Dist. restrs. and SS energy: 5.863 (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: 157
Temperature: 0.900000
Total energy: -1295.010301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.010301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.756438 (E_RNA)
where:
Base-Base interactions energy: -872.805
where: short stacking energy: -347.975
Base-Backbone interact. energy: 1.335
local terms energy: -424.287240
where:
bonds (distance) C4'-P energy: -78.940
bonds (distance) P-C4' energy: -83.218
flat angles C4'-P-C4' energy: -88.746
flat angles P-C4'-P energy: -59.410
tors. eta vs tors. theta energy: -113.973
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: 2, replica: 2
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -1234.559275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.559275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.247507 (E_RNA)
where:
Base-Base interactions energy: -821.103
where: short stacking energy: -342.520
Base-Backbone interact. energy: -3.256
local terms energy: -410.888899
where:
bonds (distance) C4'-P energy: -85.528
bonds (distance) P-C4' energy: -81.305
flat angles C4'-P-C4' energy: -77.980
flat angles P-C4'-P energy: -50.433
tors. eta vs tors. theta energy: -115.644
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: 1
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1197.476262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.476262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.111557 (E_RNA)
where:
Base-Base interactions energy: -790.251
where: short stacking energy: -345.847
Base-Backbone interact. energy: -0.642
local terms energy: -409.218915
where:
bonds (distance) C4'-P energy: -70.627
bonds (distance) P-C4' energy: -72.738
flat angles C4'-P-C4' energy: -89.976
flat angles P-C4'-P energy: -51.795
tors. eta vs tors. theta energy: -124.083
Dist. restrs. and SS energy: 2.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1091.751171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.751171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.910778 (E_RNA)
where:
Base-Base interactions energy: -708.946
where: short stacking energy: -301.042
Base-Backbone interact. energy: -1.907
local terms energy: -385.057356
where:
bonds (distance) C4'-P energy: -61.299
bonds (distance) P-C4' energy: -82.315
flat angles C4'-P-C4' energy: -82.139
flat angles P-C4'-P energy: -61.176
tors. eta vs tors. theta energy: -98.127
Dist. restrs. and SS energy: 4.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1133.812846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.812846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.050406 (E_RNA)
where:
Base-Base interactions energy: -746.354
where: short stacking energy: -317.051
Base-Backbone interact. energy: -0.125
local terms energy: -388.571071
where:
bonds (distance) C4'-P energy: -66.973
bonds (distance) P-C4' energy: -73.796
flat angles C4'-P-C4' energy: -88.426
flat angles P-C4'-P energy: -53.980
tors. eta vs tors. theta energy: -105.396
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -956.376075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.376075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.640632 (E_RNA)
where:
Base-Base interactions energy: -634.426
where: short stacking energy: -256.450
Base-Backbone interact. energy: -0.762
local terms energy: -333.453358
where:
bonds (distance) C4'-P energy: -72.612
bonds (distance) P-C4' energy: -51.191
flat angles C4'-P-C4' energy: -70.255
flat angles P-C4'-P energy: -48.598
tors. eta vs tors. theta energy: -90.798
Dist. restrs. and SS energy: 12.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -999.084342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.084342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.085655 (E_RNA)
where:
Base-Base interactions energy: -662.485
where: short stacking energy: -277.252
Base-Backbone interact. energy: 0.836
local terms energy: -343.436084
where:
bonds (distance) C4'-P energy: -57.784
bonds (distance) P-C4' energy: -67.346
flat angles C4'-P-C4' energy: -76.427
flat angles P-C4'-P energy: -44.499
tors. eta vs tors. theta energy: -97.380
Dist. restrs. and SS energy: 6.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -919.404448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.404448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.604642 (E_RNA)
where:
Base-Base interactions energy: -619.372
where: short stacking energy: -241.933
Base-Backbone interact. energy: -2.279
local terms energy: -301.953147
where:
bonds (distance) C4'-P energy: -64.128
bonds (distance) P-C4' energy: -58.783
flat angles C4'-P-C4' energy: -65.789
flat angles P-C4'-P energy: -42.787
tors. eta vs tors. theta energy: -70.466
Dist. restrs. and SS energy: 4.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -821.544818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.544818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.307214 (E_RNA)
where:
Base-Base interactions energy: -536.260
where: short stacking energy: -219.125
Base-Backbone interact. energy: 2.291
local terms energy: -292.337890
where:
bonds (distance) C4'-P energy: -48.668
bonds (distance) P-C4' energy: -72.613
flat angles C4'-P-C4' energy: -75.782
flat angles P-C4'-P energy: -39.719
tors. eta vs tors. theta energy: -55.556
Dist. restrs. and SS energy: 4.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -816.914670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.914670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.113597 (E_RNA)
where:
Base-Base interactions energy: -528.312
where: short stacking energy: -223.669
Base-Backbone interact. energy: -0.356
local terms energy: -291.446142
where:
bonds (distance) C4'-P energy: -59.551
bonds (distance) P-C4' energy: -65.559
flat angles C4'-P-C4' energy: -67.773
flat angles P-C4'-P energy: -28.371
tors. eta vs tors. theta energy: -70.191
Dist. restrs. and SS energy: 3.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -1301.861240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.861240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.432512 (E_RNA)
where:
Base-Base interactions energy: -883.684
where: short stacking energy: -351.770
Base-Backbone interact. energy: -1.898
local terms energy: -418.850991
where:
bonds (distance) C4'-P energy: -73.042
bonds (distance) P-C4' energy: -83.386
flat angles C4'-P-C4' energy: -85.315
flat angles P-C4'-P energy: -62.471
tors. eta vs tors. theta energy: -114.637
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1254.149870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.149870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.400052 (E_RNA)
where:
Base-Base interactions energy: -818.763
where: short stacking energy: -364.140
Base-Backbone interact. energy: -2.007
local terms energy: -434.630192
where:
bonds (distance) C4'-P energy: -70.466
bonds (distance) P-C4' energy: -89.550
flat angles C4'-P-C4' energy: -91.097
flat angles P-C4'-P energy: -54.763
tors. eta vs tors. theta energy: -128.753
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: 1
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1206.478533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.478533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.852606 (E_RNA)
where:
Base-Base interactions energy: -794.854
where: short stacking energy: -356.016
Base-Backbone interact. energy: -1.292
local terms energy: -411.707326
where:
bonds (distance) C4'-P energy: -72.626
bonds (distance) P-C4' energy: -79.235
flat angles C4'-P-C4' energy: -78.582
flat angles P-C4'-P energy: -59.558
tors. eta vs tors. theta energy: -121.708
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1106.234909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.234909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.349194 (E_RNA)
where:
Base-Base interactions energy: -718.726
where: short stacking energy: -307.815
Base-Backbone interact. energy: -1.254
local terms energy: -390.369642
where:
bonds (distance) C4'-P energy: -68.939
bonds (distance) P-C4' energy: -73.110
flat angles C4'-P-C4' energy: -83.202
flat angles P-C4'-P energy: -61.155
tors. eta vs tors. theta energy: -103.963
Dist. restrs. and SS energy: 4.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1153.854936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.854936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.701515 (E_RNA)
where:
Base-Base interactions energy: -778.956
where: short stacking energy: -324.675
Base-Backbone interact. energy: 1.212
local terms energy: -376.957729
where:
bonds (distance) C4'-P energy: -68.283
bonds (distance) P-C4' energy: -68.615
flat angles C4'-P-C4' energy: -84.885
flat angles P-C4'-P energy: -44.799
tors. eta vs tors. theta energy: -110.376
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: 3
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -1004.022080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.022080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.381853 (E_RNA)
where:
Base-Base interactions energy: -651.690
where: short stacking energy: -266.801
Base-Backbone interact. energy: -1.948
local terms energy: -361.743754
where:
bonds (distance) C4'-P energy: -70.891
bonds (distance) P-C4' energy: -78.594
flat angles C4'-P-C4' energy: -86.279
flat angles P-C4'-P energy: -44.841
tors. eta vs tors. theta energy: -81.139
Dist. restrs. and SS energy: 11.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -966.106694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.106694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.370957 (E_RNA)
where:
Base-Base interactions energy: -619.105
where: short stacking energy: -246.201
Base-Backbone interact. energy: 1.086
local terms energy: -352.351623
where:
bonds (distance) C4'-P energy: -63.862
bonds (distance) P-C4' energy: -81.343
flat angles C4'-P-C4' energy: -77.493
flat angles P-C4'-P energy: -40.369
tors. eta vs tors. theta energy: -89.285
Dist. restrs. and SS energy: 4.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -928.007694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.007694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.303193 (E_RNA)
where:
Base-Base interactions energy: -601.999
where: short stacking energy: -250.358
Base-Backbone interact. energy: -2.846
local terms energy: -330.458263
where:
bonds (distance) C4'-P energy: -64.504
bonds (distance) P-C4' energy: -62.686
flat angles C4'-P-C4' energy: -74.558
flat angles P-C4'-P energy: -54.856
tors. eta vs tors. theta energy: -73.854
Dist. restrs. and SS energy: 7.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -827.294888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.294888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.725683 (E_RNA)
where:
Base-Base interactions energy: -557.087
where: short stacking energy: -223.125
Base-Backbone interact. energy: 5.603
local terms energy: -291.241689
where:
bonds (distance) C4'-P energy: -52.888
bonds (distance) P-C4' energy: -62.463
flat angles C4'-P-C4' energy: -76.095
flat angles P-C4'-P energy: -35.596
tors. eta vs tors. theta energy: -64.199
Dist. restrs. and SS energy: 15.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -796.542000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.542000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.991485 (E_RNA)
where:
Base-Base interactions energy: -534.388
where: short stacking energy: -197.573
Base-Backbone interact. energy: 3.986
local terms energy: -274.589233
where:
bonds (distance) C4'-P energy: -61.376
bonds (distance) P-C4' energy: -55.030
flat angles C4'-P-C4' energy: -70.131
flat angles P-C4'-P energy: -38.715
tors. eta vs tors. theta energy: -49.338
Dist. restrs. and SS energy: 8.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1294.152713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.152713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.636321 (E_RNA)
where:
Base-Base interactions energy: -864.949
where: short stacking energy: -353.609
Base-Backbone interact. energy: -2.671
local terms energy: -427.016620
where:
bonds (distance) C4'-P energy: -79.127
bonds (distance) P-C4' energy: -81.601
flat angles C4'-P-C4' energy: -89.091
flat angles P-C4'-P energy: -63.319
tors. eta vs tors. theta energy: -113.878
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1250.616661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.616661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.685843 (E_RNA)
where:
Base-Base interactions energy: -832.004
where: short stacking energy: -349.440
Base-Backbone interact. energy: 0.223
local terms energy: -419.904206
where:
bonds (distance) C4'-P energy: -69.913
bonds (distance) P-C4' energy: -82.161
flat angles C4'-P-C4' energy: -90.299
flat angles P-C4'-P energy: -62.781
tors. eta vs tors. theta energy: -114.751
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: 3, replica: 1
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -1221.832387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.832387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.640870 (E_RNA)
where:
Base-Base interactions energy: -806.845
where: short stacking energy: -350.104
Base-Backbone interact. energy: 1.044
local terms energy: -417.840289
where:
bonds (distance) C4'-P energy: -71.392
bonds (distance) P-C4' energy: -81.653
flat angles C4'-P-C4' energy: -91.134
flat angles P-C4'-P energy: -55.173
tors. eta vs tors. theta energy: -118.489
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -1154.127701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.127701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.065670 (E_RNA)
where:
Base-Base interactions energy: -761.357
where: short stacking energy: -327.462
Base-Backbone interact. energy: 2.201
local terms energy: -396.909705
where:
bonds (distance) C4'-P energy: -74.129
bonds (distance) P-C4' energy: -71.186
flat angles C4'-P-C4' energy: -76.440
flat angles P-C4'-P energy: -61.139
tors. eta vs tors. theta energy: -114.016
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: 5, replica: 4
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -1047.911243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.911243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.745601 (E_RNA)
where:
Base-Base interactions energy: -702.377
where: short stacking energy: -288.375
Base-Backbone interact. energy: -0.769
local terms energy: -348.599668
where:
bonds (distance) C4'-P energy: -77.271
bonds (distance) P-C4' energy: -54.981
flat angles C4'-P-C4' energy: -74.002
flat angles P-C4'-P energy: -43.709
tors. eta vs tors. theta energy: -98.637
Dist. restrs. and SS energy: 3.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -998.188613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.188613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.789507 (E_RNA)
where:
Base-Base interactions energy: -666.711
where: short stacking energy: -278.266
Base-Backbone interact. energy: -1.585
local terms energy: -340.493933
where:
bonds (distance) C4'-P energy: -63.002
bonds (distance) P-C4' energy: -67.255
flat angles C4'-P-C4' energy: -75.161
flat angles P-C4'-P energy: -47.229
tors. eta vs tors. theta energy: -87.847
Dist. restrs. and SS energy: 10.601 (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: 10
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -951.574611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.574611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.810868 (E_RNA)
where:
Base-Base interactions energy: -620.171
where: short stacking energy: -271.310
Base-Backbone interact. energy: -2.903
local terms energy: -338.736365
where:
bonds (distance) C4'-P energy: -66.910
bonds (distance) P-C4' energy: -65.790
flat angles C4'-P-C4' energy: -80.499
flat angles P-C4'-P energy: -45.053
tors. eta vs tors. theta energy: -80.484
Dist. restrs. and SS energy: 10.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -898.649044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.649044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.326740 (E_RNA)
where:
Base-Base interactions energy: -591.859
where: short stacking energy: -233.441
Base-Backbone interact. energy: -2.610
local terms energy: -311.857854
where:
bonds (distance) C4'-P energy: -55.537
bonds (distance) P-C4' energy: -64.531
flat angles C4'-P-C4' energy: -61.096
flat angles P-C4'-P energy: -54.670
tors. eta vs tors. theta energy: -76.024
Dist. restrs. and SS energy: 7.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -877.213780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.213780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.580525 (E_RNA)
where:
Base-Base interactions energy: -571.413
where: short stacking energy: -228.315
Base-Backbone interact. energy: -2.153
local terms energy: -312.013717
where:
bonds (distance) C4'-P energy: -69.023
bonds (distance) P-C4' energy: -68.736
flat angles C4'-P-C4' energy: -62.597
flat angles P-C4'-P energy: -49.858
tors. eta vs tors. theta energy: -61.799
Dist. restrs. and SS energy: 8.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -790.307876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.307876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.664882 (E_RNA)
where:
Base-Base interactions energy: -515.162
where: short stacking energy: -187.053
Base-Backbone interact. energy: 0.006
local terms energy: -280.508968
where:
bonds (distance) C4'-P energy: -72.907
bonds (distance) P-C4' energy: -72.846
flat angles C4'-P-C4' energy: -40.055
flat angles P-C4'-P energy: -38.293
tors. eta vs tors. theta energy: -56.408
Dist. restrs. and SS energy: 5.357 (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: 160
Temperature: 0.900000
Total energy: -1304.745714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.745714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.233966 (E_RNA)
where:
Base-Base interactions energy: -879.477
where: short stacking energy: -350.787
Base-Backbone interact. energy: -1.116
local terms energy: -425.641419
where:
bonds (distance) C4'-P energy: -76.048
bonds (distance) P-C4' energy: -72.316
flat angles C4'-P-C4' energy: -94.542
flat angles P-C4'-P energy: -67.626
tors. eta vs tors. theta energy: -115.109
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1251.370716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.370716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.684722 (E_RNA)
where:
Base-Base interactions energy: -827.552
where: short stacking energy: -360.548
Base-Backbone interact. energy: -0.901
local terms energy: -423.231038
where:
bonds (distance) C4'-P energy: -70.709
bonds (distance) P-C4' energy: -74.207
flat angles C4'-P-C4' energy: -94.005
flat angles P-C4'-P energy: -58.648
tors. eta vs tors. theta energy: -125.662
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: 1
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -1195.577839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.577839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.303669 (E_RNA)
where:
Base-Base interactions energy: -767.185
where: short stacking energy: -330.773
Base-Backbone interact. energy: 0.676
local terms energy: -429.794978
where:
bonds (distance) C4'-P energy: -84.181
bonds (distance) P-C4' energy: -75.432
flat angles C4'-P-C4' energy: -91.082
flat angles P-C4'-P energy: -57.808
tors. eta vs tors. theta energy: -121.292
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: 4, replica: 5
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1155.262274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.262274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.676264 (E_RNA)
where:
Base-Base interactions energy: -762.260
where: short stacking energy: -303.229
Base-Backbone interact. energy: 0.509
local terms energy: -395.925635
where:
bonds (distance) C4'-P energy: -76.293
bonds (distance) P-C4' energy: -72.409
flat angles C4'-P-C4' energy: -80.321
flat angles P-C4'-P energy: -59.365
tors. eta vs tors. theta energy: -107.538
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1052.817497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.817497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.507851 (E_RNA)
where:
Base-Base interactions energy: -707.325
where: short stacking energy: -282.133
Base-Backbone interact. energy: 1.246
local terms energy: -356.429000
where:
bonds (distance) C4'-P energy: -61.475
bonds (distance) P-C4' energy: -83.145
flat angles C4'-P-C4' energy: -73.927
flat angles P-C4'-P energy: -46.561
tors. eta vs tors. theta energy: -91.321
Dist. restrs. and SS energy: 9.690 (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: 4
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -1015.816216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.816216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.408399 (E_RNA)
where:
Base-Base interactions energy: -673.648
where: short stacking energy: -300.749
Base-Backbone interact. energy: 4.547
local terms energy: -350.308026
where:
bonds (distance) C4'-P energy: -63.548
bonds (distance) P-C4' energy: -65.011
flat angles C4'-P-C4' energy: -76.921
flat angles P-C4'-P energy: -56.452
tors. eta vs tors. theta energy: -88.376
Dist. restrs. and SS energy: 3.592 (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: 10
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -946.068756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.068756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.297013 (E_RNA)
where:
Base-Base interactions energy: -630.899
where: short stacking energy: -252.444
Base-Backbone interact. energy: -1.067
local terms energy: -328.331085
where:
bonds (distance) C4'-P energy: -72.261
bonds (distance) P-C4' energy: -62.217
flat angles C4'-P-C4' energy: -68.782
flat angles P-C4'-P energy: -44.604
tors. eta vs tors. theta energy: -80.466
Dist. restrs. and SS energy: 14.228 (S_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: 160
Temperature: 1.250000
Total energy: -884.065534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.065534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.628349 (E_RNA)
where:
Base-Base interactions energy: -582.308
where: short stacking energy: -238.165
Base-Backbone interact. energy: 1.513
local terms energy: -310.832700
where:
bonds (distance) C4'-P energy: -60.258
bonds (distance) P-C4' energy: -57.240
flat angles C4'-P-C4' energy: -73.396
flat angles P-C4'-P energy: -49.247
tors. eta vs tors. theta energy: -70.692
Dist. restrs. and SS energy: 7.563 (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: 160
Temperature: 1.300000
Total energy: -855.112877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.112877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.958902 (E_RNA)
where:
Base-Base interactions energy: -567.350
where: short stacking energy: -230.434
Base-Backbone interact. energy: -1.213
local terms energy: -294.396371
where:
bonds (distance) C4'-P energy: -55.240
bonds (distance) P-C4' energy: -70.320
flat angles C4'-P-C4' energy: -69.731
flat angles P-C4'-P energy: -41.884
tors. eta vs tors. theta energy: -57.223
Dist. restrs. and SS energy: 7.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -770.189110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.189110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.721545 (E_RNA)
where:
Base-Base interactions energy: -506.201
where: short stacking energy: -210.166
Base-Backbone interact. energy: -2.739
local terms energy: -266.781055
where:
bonds (distance) C4'-P energy: -46.814
bonds (distance) P-C4' energy: -68.321
flat angles C4'-P-C4' energy: -56.017
flat angles P-C4'-P energy: -39.421
tors. eta vs tors. theta energy: -56.208
Dist. restrs. and SS energy: 5.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1303.073302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.073302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.867032 (E_RNA)
where:
Base-Base interactions energy: -887.302
where: short stacking energy: -353.579
Base-Backbone interact. energy: -0.621
local terms energy: -415.944882
where:
bonds (distance) C4'-P energy: -71.347
bonds (distance) P-C4' energy: -84.808
flat angles C4'-P-C4' energy: -78.737
flat angles P-C4'-P energy: -62.342
tors. eta vs tors. theta energy: -118.711
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: 2, replica: 1
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1235.832823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.832823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.952350 (E_RNA)
where:
Base-Base interactions energy: -797.475
where: short stacking energy: -345.365
Base-Backbone interact. energy: -0.613
local terms energy: -438.864556
where:
bonds (distance) C4'-P energy: -77.474
bonds (distance) P-C4' energy: -84.459
flat angles C4'-P-C4' energy: -91.739
flat angles P-C4'-P energy: -60.729
tors. eta vs tors. theta energy: -124.463
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: 3, replica: 2
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1220.703803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.703803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.547751 (E_RNA)
where:
Base-Base interactions energy: -809.863
where: short stacking energy: -363.569
Base-Backbone interact. energy: -1.679
local terms energy: -410.006154
where:
bonds (distance) C4'-P energy: -70.722
bonds (distance) P-C4' energy: -65.908
flat angles C4'-P-C4' energy: -90.689
flat angles P-C4'-P energy: -62.770
tors. eta vs tors. theta energy: -119.917
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: 4, replica: 5
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1157.923264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.923264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.334477 (E_RNA)
where:
Base-Base interactions energy: -766.234
where: short stacking energy: -324.329
Base-Backbone interact. energy: -0.640
local terms energy: -393.460352
where:
bonds (distance) C4'-P energy: -70.940
bonds (distance) P-C4' energy: -77.600
flat angles C4'-P-C4' energy: -88.539
flat angles P-C4'-P energy: -44.508
tors. eta vs tors. theta energy: -111.873
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -1077.305577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.305577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.356692 (E_RNA)
where:
Base-Base interactions energy: -732.151
where: short stacking energy: -276.595
Base-Backbone interact. energy: -1.967
local terms energy: -354.239527
where:
bonds (distance) C4'-P energy: -59.704
bonds (distance) P-C4' energy: -76.257
flat angles C4'-P-C4' energy: -80.870
flat angles P-C4'-P energy: -52.222
tors. eta vs tors. theta energy: -85.187
Dist. restrs. and SS energy: 11.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -1023.676893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.676893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.541004 (E_RNA)
where:
Base-Base interactions energy: -683.110
where: short stacking energy: -278.564
Base-Backbone interact. energy: 2.012
local terms energy: -349.443514
where:
bonds (distance) C4'-P energy: -67.228
bonds (distance) P-C4' energy: -57.556
flat angles C4'-P-C4' energy: -79.228
flat angles P-C4'-P energy: -44.791
tors. eta vs tors. theta energy: -100.640
Dist. restrs. and SS energy: 6.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -935.093078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.093078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.495673 (E_RNA)
where:
Base-Base interactions energy: -615.941
where: short stacking energy: -251.373
Base-Backbone interact. energy: 0.267
local terms energy: -322.822029
where:
bonds (distance) C4'-P energy: -67.649
bonds (distance) P-C4' energy: -56.327
flat angles C4'-P-C4' energy: -77.684
flat angles P-C4'-P energy: -46.942
tors. eta vs tors. theta energy: -74.220
Dist. restrs. and SS energy: 3.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -948.870382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.870382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.998489 (E_RNA)
where:
Base-Base interactions energy: -621.580
where: short stacking energy: -263.235
Base-Backbone interact. energy: 0.931
local terms energy: -333.348997
where:
bonds (distance) C4'-P energy: -73.672
bonds (distance) P-C4' energy: -67.838
flat angles C4'-P-C4' energy: -69.799
flat angles P-C4'-P energy: -43.193
tors. eta vs tors. theta energy: -78.847
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: 9, replica: 6
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -839.212962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.212962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.979025 (E_RNA)
where:
Base-Base interactions energy: -546.901
where: short stacking energy: -220.720
Base-Backbone interact. energy: -0.026
local terms energy: -298.051744
where:
bonds (distance) C4'-P energy: -63.826
bonds (distance) P-C4' energy: -58.758
flat angles C4'-P-C4' energy: -66.816
flat angles P-C4'-P energy: -39.940
tors. eta vs tors. theta energy: -68.711
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -797.039003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.039003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.304667 (E_RNA)
where:
Base-Base interactions energy: -540.402
where: short stacking energy: -223.985
Base-Backbone interact. energy: 0.484
local terms energy: -263.387313
where:
bonds (distance) C4'-P energy: -53.308
bonds (distance) P-C4' energy: -59.331
flat angles C4'-P-C4' energy: -60.914
flat angles P-C4'-P energy: -31.084
tors. eta vs tors. theta energy: -58.750
Dist. restrs. and SS energy: 6.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1313.761484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.761484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.771444 (E_RNA)
where:
Base-Base interactions energy: -863.011
where: short stacking energy: -370.824
Base-Backbone interact. energy: 1.023
local terms energy: -452.783035
where:
bonds (distance) C4'-P energy: -85.500
bonds (distance) P-C4' energy: -83.863
flat angles C4'-P-C4' energy: -92.187
flat angles P-C4'-P energy: -64.315
tors. eta vs tors. theta energy: -126.917
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: 2, replica: 1
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1274.539276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.539276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.463455 (E_RNA)
where:
Base-Base interactions energy: -839.603
where: short stacking energy: -374.917
Base-Backbone interact. energy: -2.481
local terms energy: -433.379482
where:
bonds (distance) C4'-P energy: -81.639
bonds (distance) P-C4' energy: -76.843
flat angles C4'-P-C4' energy: -87.560
flat angles P-C4'-P energy: -56.587
tors. eta vs tors. theta energy: -130.750
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: 3, replica: 5
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -1203.869668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.869668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.000074 (E_RNA)
where:
Base-Base interactions energy: -792.908
where: short stacking energy: -343.031
Base-Backbone interact. energy: -0.547
local terms energy: -411.544582
where:
bonds (distance) C4'-P energy: -71.057
bonds (distance) P-C4' energy: -86.656
flat angles C4'-P-C4' energy: -78.765
flat angles P-C4'-P energy: -59.981
tors. eta vs tors. theta energy: -115.085
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -1197.992268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.992268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.811041 (E_RNA)
where:
Base-Base interactions energy: -785.259
where: short stacking energy: -347.794
Base-Backbone interact. energy: 0.063
local terms energy: -414.614659
where:
bonds (distance) C4'-P energy: -77.953
bonds (distance) P-C4' energy: -76.890
flat angles C4'-P-C4' energy: -84.155
flat angles P-C4'-P energy: -56.850
tors. eta vs tors. theta energy: -118.767
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -1046.853210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.853210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.671486 (E_RNA)
where:
Base-Base interactions energy: -688.016
where: short stacking energy: -282.324
Base-Backbone interact. energy: 0.697
local terms energy: -363.351616
where:
bonds (distance) C4'-P energy: -67.688
bonds (distance) P-C4' energy: -70.933
flat angles C4'-P-C4' energy: -81.607
flat angles P-C4'-P energy: -50.657
tors. eta vs tors. theta energy: -92.466
Dist. restrs. and SS energy: 3.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -1045.697083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.697083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.553249 (E_RNA)
where:
Base-Base interactions energy: -710.179
where: short stacking energy: -276.956
Base-Backbone interact. energy: -2.593
local terms energy: -340.781135
where:
bonds (distance) C4'-P energy: -56.106
bonds (distance) P-C4' energy: -76.030
flat angles C4'-P-C4' energy: -81.196
flat angles P-C4'-P energy: -46.795
tors. eta vs tors. theta energy: -80.654
Dist. restrs. and SS energy: 7.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -949.247284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.247284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.648932 (E_RNA)
where:
Base-Base interactions energy: -625.858
where: short stacking energy: -237.088
Base-Backbone interact. energy: -0.212
local terms energy: -331.578116
where:
bonds (distance) C4'-P energy: -54.088
bonds (distance) P-C4' energy: -65.625
flat angles C4'-P-C4' energy: -74.275
flat angles P-C4'-P energy: -60.116
tors. eta vs tors. theta energy: -77.474
Dist. restrs. and SS energy: 8.402 (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: 7
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -894.282308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.282308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.859482 (E_RNA)
where:
Base-Base interactions energy: -583.733
where: short stacking energy: -251.155
Base-Backbone interact. energy: -1.582
local terms energy: -315.545238
where:
bonds (distance) C4'-P energy: -70.452
bonds (distance) P-C4' energy: -68.043
flat angles C4'-P-C4' energy: -69.312
flat angles P-C4'-P energy: -39.492
tors. eta vs tors. theta energy: -68.247
Dist. restrs. and SS energy: 6.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -807.993524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.993524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.465327 (E_RNA)
where:
Base-Base interactions energy: -531.463
where: short stacking energy: -217.063
Base-Backbone interact. energy: -2.658
local terms energy: -279.343917
where:
bonds (distance) C4'-P energy: -53.558
bonds (distance) P-C4' energy: -53.853
flat angles C4'-P-C4' energy: -64.539
flat angles P-C4'-P energy: -48.866
tors. eta vs tors. theta energy: -58.528
Dist. restrs. and SS energy: 5.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -837.028357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.028357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.129322 (E_RNA)
where:
Base-Base interactions energy: -544.562
where: short stacking energy: -219.296
Base-Backbone interact. energy: 2.361
local terms energy: -302.928828
where:
bonds (distance) C4'-P energy: -74.391
bonds (distance) P-C4' energy: -56.014
flat angles C4'-P-C4' energy: -62.300
flat angles P-C4'-P energy: -48.423
tors. eta vs tors. theta energy: -61.801
Dist. restrs. and SS energy: 8.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1304.287327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.287327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.896283 (E_RNA)
where:
Base-Base interactions energy: -862.632
where: short stacking energy: -369.758
Base-Backbone interact. energy: -1.693
local terms energy: -440.572018
where:
bonds (distance) C4'-P energy: -78.205
bonds (distance) P-C4' energy: -78.561
flat angles C4'-P-C4' energy: -89.721
flat angles P-C4'-P energy: -67.258
tors. eta vs tors. theta energy: -126.826
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1253.746203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.746203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.697621 (E_RNA)
where:
Base-Base interactions energy: -822.752
where: short stacking energy: -372.885
Base-Backbone interact. energy: 1.556
local terms energy: -433.501511
where:
bonds (distance) C4'-P energy: -79.179
bonds (distance) P-C4' energy: -71.019
flat angles C4'-P-C4' energy: -93.364
flat angles P-C4'-P energy: -60.990
tors. eta vs tors. theta energy: -128.949
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: 3, replica: 5
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1208.684872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.684872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.986397 (E_RNA)
where:
Base-Base interactions energy: -807.394
where: short stacking energy: -352.839
Base-Backbone interact. energy: 1.396
local terms energy: -404.988482
where:
bonds (distance) C4'-P energy: -79.501
bonds (distance) P-C4' energy: -53.766
flat angles C4'-P-C4' energy: -85.650
flat angles P-C4'-P energy: -63.607
tors. eta vs tors. theta energy: -122.465
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1175.187761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.187761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.647808 (E_RNA)
where:
Base-Base interactions energy: -762.761
where: short stacking energy: -313.832
Base-Backbone interact. energy: -0.584
local terms energy: -413.302975
where:
bonds (distance) C4'-P energy: -74.974
bonds (distance) P-C4' energy: -75.078
flat angles C4'-P-C4' energy: -84.965
flat angles P-C4'-P energy: -62.547
tors. eta vs tors. theta energy: -115.740
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: 5, replica: 4
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -1040.053519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.053519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.479294 (E_RNA)
where:
Base-Base interactions energy: -694.195
where: short stacking energy: -283.241
Base-Backbone interact. energy: 0.729
local terms energy: -352.014076
where:
bonds (distance) C4'-P energy: -71.039
bonds (distance) P-C4' energy: -69.945
flat angles C4'-P-C4' energy: -77.861
flat angles P-C4'-P energy: -49.718
tors. eta vs tors. theta energy: -83.452
Dist. restrs. and SS energy: 5.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -1023.686002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.686002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.031197 (E_RNA)
where:
Base-Base interactions energy: -665.593
where: short stacking energy: -266.675
Base-Backbone interact. energy: -1.367
local terms energy: -365.071233
where:
bonds (distance) C4'-P energy: -78.273
bonds (distance) P-C4' energy: -65.464
flat angles C4'-P-C4' energy: -78.178
flat angles P-C4'-P energy: -53.731
tors. eta vs tors. theta energy: -89.426
Dist. restrs. and SS energy: 8.345 (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: 10
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -939.721692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.721692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.257619 (E_RNA)
where:
Base-Base interactions energy: -606.284
where: short stacking energy: -243.992
Base-Backbone interact. energy: 1.136
local terms energy: -340.109894
where:
bonds (distance) C4'-P energy: -72.778
bonds (distance) P-C4' energy: -66.242
flat angles C4'-P-C4' energy: -80.427
flat angles P-C4'-P energy: -42.296
tors. eta vs tors. theta energy: -78.367
Dist. restrs. and SS energy: 5.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -903.417637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.417637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.459157 (E_RNA)
where:
Base-Base interactions energy: -587.730
where: short stacking energy: -231.835
Base-Backbone interact. energy: -1.725
local terms energy: -323.004205
where:
bonds (distance) C4'-P energy: -73.544
bonds (distance) P-C4' energy: -74.782
flat angles C4'-P-C4' energy: -59.925
flat angles P-C4'-P energy: -46.462
tors. eta vs tors. theta energy: -68.290
Dist. restrs. and SS energy: 9.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -840.373555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.373555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.417170 (E_RNA)
where:
Base-Base interactions energy: -549.163
where: short stacking energy: -207.171
Base-Backbone interact. energy: -1.080
local terms energy: -299.173848
where:
bonds (distance) C4'-P energy: -63.697
bonds (distance) P-C4' energy: -67.227
flat angles C4'-P-C4' energy: -69.037
flat angles P-C4'-P energy: -40.242
tors. eta vs tors. theta energy: -58.971
Dist. restrs. and SS energy: 9.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -820.178860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.178860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.472128 (E_RNA)
where:
Base-Base interactions energy: -533.137
where: short stacking energy: -225.281
Base-Backbone interact. energy: 1.188
local terms energy: -296.523911
where:
bonds (distance) C4'-P energy: -76.224
bonds (distance) P-C4' energy: -56.438
flat angles C4'-P-C4' energy: -60.920
flat angles P-C4'-P energy: -39.018
tors. eta vs tors. theta energy: -63.924
Dist. restrs. and SS energy: 8.293 (S_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: 164
Temperature: 0.900000
Total energy: -1274.849904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.849904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.789216 (E_RNA)
where:
Base-Base interactions energy: -856.301
where: short stacking energy: -356.180
Base-Backbone interact. energy: -1.190
local terms energy: -419.297933
where:
bonds (distance) C4'-P energy: -83.141
bonds (distance) P-C4' energy: -69.249
flat angles C4'-P-C4' energy: -92.534
flat angles P-C4'-P energy: -66.238
tors. eta vs tors. theta energy: -108.136
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1240.389071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.389071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.573347 (E_RNA)
where:
Base-Base interactions energy: -802.903
where: short stacking energy: -337.439
Base-Backbone interact. energy: -0.801
local terms energy: -436.869051
where:
bonds (distance) C4'-P energy: -84.575
bonds (distance) P-C4' energy: -80.332
flat angles C4'-P-C4' energy: -85.666
flat angles P-C4'-P energy: -60.567
tors. eta vs tors. theta energy: -125.729
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: 5
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1203.974508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.974508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.900261 (E_RNA)
where:
Base-Base interactions energy: -804.357
where: short stacking energy: -343.636
Base-Backbone interact. energy: -0.618
local terms energy: -400.924884
where:
bonds (distance) C4'-P energy: -76.138
bonds (distance) P-C4' energy: -64.035
flat angles C4'-P-C4' energy: -81.212
flat angles P-C4'-P energy: -55.839
tors. eta vs tors. theta energy: -123.701
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -1161.067764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.067764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.210369 (E_RNA)
where:
Base-Base interactions energy: -761.480
where: short stacking energy: -314.630
Base-Backbone interact. energy: 0.028
local terms energy: -400.758936
where:
bonds (distance) C4'-P energy: -74.513
bonds (distance) P-C4' energy: -67.886
flat angles C4'-P-C4' energy: -88.258
flat angles P-C4'-P energy: -59.864
tors. eta vs tors. theta energy: -110.239
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: 4
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -1061.375476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.375476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.501933 (E_RNA)
where:
Base-Base interactions energy: -694.650
where: short stacking energy: -281.125
Base-Backbone interact. energy: -0.794
local terms energy: -368.057990
where:
bonds (distance) C4'-P energy: -61.097
bonds (distance) P-C4' energy: -81.372
flat angles C4'-P-C4' energy: -81.400
flat angles P-C4'-P energy: -52.527
tors. eta vs tors. theta energy: -91.662
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -1018.836797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.836797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.221262 (E_RNA)
where:
Base-Base interactions energy: -677.458
where: short stacking energy: -267.243
Base-Backbone interact. energy: -2.604
local terms energy: -346.159932
where:
bonds (distance) C4'-P energy: -71.619
bonds (distance) P-C4' energy: -56.433
flat angles C4'-P-C4' energy: -80.156
flat angles P-C4'-P energy: -53.577
tors. eta vs tors. theta energy: -84.376
Dist. restrs. and SS energy: 7.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -945.412319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.412319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.972725 (E_RNA)
where:
Base-Base interactions energy: -612.875
where: short stacking energy: -253.597
Base-Backbone interact. energy: -0.857
local terms energy: -339.241096
where:
bonds (distance) C4'-P energy: -54.570
bonds (distance) P-C4' energy: -74.162
flat angles C4'-P-C4' energy: -79.739
flat angles P-C4'-P energy: -52.160
tors. eta vs tors. theta energy: -78.610
Dist. restrs. and SS energy: 7.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -915.827092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.827092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.992928 (E_RNA)
where:
Base-Base interactions energy: -596.594
where: short stacking energy: -246.014
Base-Backbone interact. energy: -0.013
local terms energy: -330.386123
where:
bonds (distance) C4'-P energy: -75.051
bonds (distance) P-C4' energy: -64.319
flat angles C4'-P-C4' energy: -72.554
flat angles P-C4'-P energy: -51.195
tors. eta vs tors. theta energy: -67.267
Dist. restrs. and SS energy: 11.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -845.825667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.825667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.376487 (E_RNA)
where:
Base-Base interactions energy: -537.179
where: short stacking energy: -215.346
Base-Backbone interact. energy: 1.230
local terms energy: -316.427230
where:
bonds (distance) C4'-P energy: -60.728
bonds (distance) P-C4' energy: -68.018
flat angles C4'-P-C4' energy: -73.356
flat angles P-C4'-P energy: -46.769
tors. eta vs tors. theta energy: -67.556
Dist. restrs. and SS energy: 6.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -845.472342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.472342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.781226 (E_RNA)
where:
Base-Base interactions energy: -542.796
where: short stacking energy: -216.988
Base-Backbone interact. energy: -0.544
local terms energy: -304.441250
where:
bonds (distance) C4'-P energy: -67.174
bonds (distance) P-C4' energy: -74.733
flat angles C4'-P-C4' energy: -70.951
flat angles P-C4'-P energy: -30.902
tors. eta vs tors. theta energy: -60.681
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1303.035981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.035981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.249242 (E_RNA)
where:
Base-Base interactions energy: -881.403
where: short stacking energy: -376.084
Base-Backbone interact. energy: -2.218
local terms energy: -420.627837
where:
bonds (distance) C4'-P energy: -76.021
bonds (distance) P-C4' energy: -80.454
flat angles C4'-P-C4' energy: -84.307
flat angles P-C4'-P energy: -56.483
tors. eta vs tors. theta energy: -123.364
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: 2, replica: 1
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -1232.825536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.825536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.431670 (E_RNA)
where:
Base-Base interactions energy: -803.639
where: short stacking energy: -324.690
Base-Backbone interact. energy: -1.257
local terms energy: -429.534864
where:
bonds (distance) C4'-P energy: -85.508
bonds (distance) P-C4' energy: -75.695
flat angles C4'-P-C4' energy: -85.860
flat angles P-C4'-P energy: -66.463
tors. eta vs tors. theta energy: -116.009
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: 3, replica: 5
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1220.463194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.463194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.864994 (E_RNA)
where:
Base-Base interactions energy: -816.358
where: short stacking energy: -346.724
Base-Backbone interact. energy: -0.616
local terms energy: -408.891552
where:
bonds (distance) C4'-P energy: -73.200
bonds (distance) P-C4' energy: -66.546
flat angles C4'-P-C4' energy: -88.572
flat angles P-C4'-P energy: -61.737
tors. eta vs tors. theta energy: -118.836
Dist. restrs. and SS energy: 5.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1159.067196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.067196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.536847 (E_RNA)
where:
Base-Base interactions energy: -747.706
where: short stacking energy: -312.431
Base-Backbone interact. energy: 0.935
local terms energy: -413.765731
where:
bonds (distance) C4'-P energy: -78.244
bonds (distance) P-C4' energy: -80.935
flat angles C4'-P-C4' energy: -89.645
flat angles P-C4'-P energy: -50.357
tors. eta vs tors. theta energy: -114.586
Dist. restrs. and SS energy: 1.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -1030.138365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.138365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.996932 (E_RNA)
where:
Base-Base interactions energy: -680.828
where: short stacking energy: -279.329
Base-Backbone interact. energy: 2.599
local terms energy: -355.768127
where:
bonds (distance) C4'-P energy: -58.412
bonds (distance) P-C4' energy: -80.723
flat angles C4'-P-C4' energy: -80.235
flat angles P-C4'-P energy: -53.083
tors. eta vs tors. theta energy: -83.315
Dist. restrs. and SS energy: 3.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -1007.691031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.691031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.691123 (E_RNA)
where:
Base-Base interactions energy: -683.363
where: short stacking energy: -281.367
Base-Backbone interact. energy: -1.819
local terms energy: -330.509089
where:
bonds (distance) C4'-P energy: -72.613
bonds (distance) P-C4' energy: -59.058
flat angles C4'-P-C4' energy: -68.711
flat angles P-C4'-P energy: -47.015
tors. eta vs tors. theta energy: -83.112
Dist. restrs. and SS energy: 8.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -938.345307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.345307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.802531 (E_RNA)
where:
Base-Base interactions energy: -598.810
where: short stacking energy: -256.727
Base-Backbone interact. energy: 0.595
local terms energy: -348.586741
where:
bonds (distance) C4'-P energy: -73.435
bonds (distance) P-C4' energy: -73.962
flat angles C4'-P-C4' energy: -68.932
flat angles P-C4'-P energy: -48.275
tors. eta vs tors. theta energy: -83.983
Dist. restrs. and SS energy: 8.457 (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: 7
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -900.652112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.652112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.512242 (E_RNA)
where:
Base-Base interactions energy: -594.650
where: short stacking energy: -243.140
Base-Backbone interact. energy: 0.186
local terms energy: -314.048024
where:
bonds (distance) C4'-P energy: -59.071
bonds (distance) P-C4' energy: -68.009
flat angles C4'-P-C4' energy: -64.837
flat angles P-C4'-P energy: -49.183
tors. eta vs tors. theta energy: -72.948
Dist. restrs. and SS energy: 7.860 (S_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: 165
Temperature: 1.300000
Total energy: -859.859349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.859349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.687874 (E_RNA)
where:
Base-Base interactions energy: -566.787
where: short stacking energy: -237.946
Base-Backbone interact. energy: -0.375
local terms energy: -294.525485
where:
bonds (distance) C4'-P energy: -53.423
bonds (distance) P-C4' energy: -66.529
flat angles C4'-P-C4' energy: -60.181
flat angles P-C4'-P energy: -34.663
tors. eta vs tors. theta energy: -79.730
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -843.523228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.523228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.259225 (E_RNA)
where:
Base-Base interactions energy: -568.515
where: short stacking energy: -225.025
Base-Backbone interact. energy: 0.560
local terms energy: -284.304280
where:
bonds (distance) C4'-P energy: -66.497
bonds (distance) P-C4' energy: -55.143
flat angles C4'-P-C4' energy: -68.549
flat angles P-C4'-P energy: -40.400
tors. eta vs tors. theta energy: -53.714
Dist. restrs. and SS energy: 8.736 (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: 9
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1299.135613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.135613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.594362 (E_RNA)
where:
Base-Base interactions energy: -879.938
where: short stacking energy: -361.782
Base-Backbone interact. energy: -1.997
local terms energy: -418.658994
where:
bonds (distance) C4'-P energy: -72.879
bonds (distance) P-C4' energy: -80.722
flat angles C4'-P-C4' energy: -91.692
flat angles P-C4'-P energy: -57.733
tors. eta vs tors. theta energy: -115.632
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: 2, replica: 1
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1243.578742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.578742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.422180 (E_RNA)
where:
Base-Base interactions energy: -828.662
where: short stacking energy: -371.351
Base-Backbone interact. energy: -0.330
local terms energy: -415.429545
where:
bonds (distance) C4'-P energy: -80.087
bonds (distance) P-C4' energy: -66.887
flat angles C4'-P-C4' energy: -85.136
flat angles P-C4'-P energy: -55.372
tors. eta vs tors. theta energy: -127.947
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1203.969945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.969945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.980685 (E_RNA)
where:
Base-Base interactions energy: -787.944
where: short stacking energy: -324.919
Base-Backbone interact. energy: -1.302
local terms energy: -415.734892
where:
bonds (distance) C4'-P energy: -76.849
bonds (distance) P-C4' energy: -74.800
flat angles C4'-P-C4' energy: -90.212
flat angles P-C4'-P energy: -51.748
tors. eta vs tors. theta energy: -122.126
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -1170.819103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.819103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.714280 (E_RNA)
where:
Base-Base interactions energy: -761.920
where: short stacking energy: -319.472
Base-Backbone interact. energy: -1.110
local terms energy: -409.684790
where:
bonds (distance) C4'-P energy: -65.435
bonds (distance) P-C4' energy: -82.262
flat angles C4'-P-C4' energy: -85.622
flat angles P-C4'-P energy: -58.766
tors. eta vs tors. theta energy: -117.600
Dist. restrs. and SS energy: 1.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -1003.199633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.199633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.613813 (E_RNA)
where:
Base-Base interactions energy: -656.050
where: short stacking energy: -272.430
Base-Backbone interact. energy: -1.591
local terms energy: -351.972850
where:
bonds (distance) C4'-P energy: -68.449
bonds (distance) P-C4' energy: -69.004
flat angles C4'-P-C4' energy: -72.380
flat angles P-C4'-P energy: -58.817
tors. eta vs tors. theta energy: -83.323
Dist. restrs. and SS energy: 6.414 (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: 166
Temperature: 1.150000
Total energy: -1001.246852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.246852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.055561 (E_RNA)
where:
Base-Base interactions energy: -672.504
where: short stacking energy: -274.758
Base-Backbone interact. energy: -1.810
local terms energy: -333.741859
where:
bonds (distance) C4'-P energy: -59.668
bonds (distance) P-C4' energy: -72.957
flat angles C4'-P-C4' energy: -66.887
flat angles P-C4'-P energy: -49.901
tors. eta vs tors. theta energy: -84.329
Dist. restrs. and SS energy: 6.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -898.755206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.755206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.969583 (E_RNA)
where:
Base-Base interactions energy: -548.648
where: short stacking energy: -239.677
Base-Backbone interact. energy: -0.868
local terms energy: -354.453562
where:
bonds (distance) C4'-P energy: -76.545
bonds (distance) P-C4' energy: -60.862
flat angles C4'-P-C4' energy: -71.197
flat angles P-C4'-P energy: -62.280
tors. eta vs tors. theta energy: -83.570
Dist. restrs. and SS energy: 5.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -942.220082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.220082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.508817 (E_RNA)
where:
Base-Base interactions energy: -611.060
where: short stacking energy: -282.240
Base-Backbone interact. energy: -0.488
local terms energy: -337.960814
where:
bonds (distance) C4'-P energy: -63.179
bonds (distance) P-C4' energy: -72.681
flat angles C4'-P-C4' energy: -80.210
flat angles P-C4'-P energy: -43.102
tors. eta vs tors. theta energy: -78.789
Dist. restrs. and SS energy: 7.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -868.583207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.583207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.471934 (E_RNA)
where:
Base-Base interactions energy: -562.848
where: short stacking energy: -230.287
Base-Backbone interact. energy: -1.075
local terms energy: -314.548858
where:
bonds (distance) C4'-P energy: -73.555
bonds (distance) P-C4' energy: -51.771
flat angles C4'-P-C4' energy: -70.727
flat angles P-C4'-P energy: -47.598
tors. eta vs tors. theta energy: -70.898
Dist. restrs. and SS energy: 9.889 (S_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: 166
Temperature: 1.350000
Total energy: -846.212984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.212984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.697482 (E_RNA)
where:
Base-Base interactions energy: -566.612
where: short stacking energy: -224.959
Base-Backbone interact. energy: -0.005
local terms energy: -285.080322
where:
bonds (distance) C4'-P energy: -46.644
bonds (distance) P-C4' energy: -63.702
flat angles C4'-P-C4' energy: -71.224
flat angles P-C4'-P energy: -38.215
tors. eta vs tors. theta energy: -65.296
Dist. restrs. and SS energy: 5.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1297.662059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.662059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.821111 (E_RNA)
where:
Base-Base interactions energy: -870.600
where: short stacking energy: -362.572
Base-Backbone interact. energy: 5.305
local terms energy: -433.526282
where:
bonds (distance) C4'-P energy: -83.002
bonds (distance) P-C4' energy: -75.004
flat angles C4'-P-C4' energy: -94.627
flat angles P-C4'-P energy: -56.774
tors. eta vs tors. theta energy: -124.118
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: 2, replica: 1
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1253.294422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.294422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.063609 (E_RNA)
where:
Base-Base interactions energy: -848.664
where: short stacking energy: -383.033
Base-Backbone interact. energy: -1.261
local terms energy: -405.139222
where:
bonds (distance) C4'-P energy: -65.871
bonds (distance) P-C4' energy: -79.740
flat angles C4'-P-C4' energy: -78.257
flat angles P-C4'-P energy: -56.922
tors. eta vs tors. theta energy: -124.351
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: 3, replica: 5
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1189.821611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.821611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.681037 (E_RNA)
where:
Base-Base interactions energy: -784.800
where: short stacking energy: -346.134
Base-Backbone interact. energy: -0.385
local terms energy: -406.496067
where:
bonds (distance) C4'-P energy: -72.646
bonds (distance) P-C4' energy: -78.426
flat angles C4'-P-C4' energy: -76.102
flat angles P-C4'-P energy: -59.045
tors. eta vs tors. theta energy: -120.277
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1159.595167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.595167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.436855 (E_RNA)
where:
Base-Base interactions energy: -766.813
where: short stacking energy: -318.783
Base-Backbone interact. energy: -1.306
local terms energy: -392.317026
where:
bonds (distance) C4'-P energy: -77.821
bonds (distance) P-C4' energy: -71.988
flat angles C4'-P-C4' energy: -81.010
flat angles P-C4'-P energy: -51.968
tors. eta vs tors. theta energy: -109.530
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: 5, replica: 4
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -1052.283471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.283471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.098249 (E_RNA)
where:
Base-Base interactions energy: -699.276
where: short stacking energy: -278.865
Base-Backbone interact. energy: 0.294
local terms energy: -357.115298
where:
bonds (distance) C4'-P energy: -63.581
bonds (distance) P-C4' energy: -66.266
flat angles C4'-P-C4' energy: -81.107
flat angles P-C4'-P energy: -54.059
tors. eta vs tors. theta energy: -92.102
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: 6, replica: 3
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -1000.434108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.434108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.579997 (E_RNA)
where:
Base-Base interactions energy: -672.647
where: short stacking energy: -278.559
Base-Backbone interact. energy: -1.537
local terms energy: -330.396023
where:
bonds (distance) C4'-P energy: -50.959
bonds (distance) P-C4' energy: -74.112
flat angles C4'-P-C4' energy: -82.488
flat angles P-C4'-P energy: -41.056
tors. eta vs tors. theta energy: -81.781
Dist. restrs. and SS energy: 4.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -923.276481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.276481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.812311 (E_RNA)
where:
Base-Base interactions energy: -587.791
where: short stacking energy: -254.525
Base-Backbone interact. energy: 0.961
local terms energy: -339.982411
where:
bonds (distance) C4'-P energy: -65.576
bonds (distance) P-C4' energy: -74.166
flat angles C4'-P-C4' energy: -68.862
flat angles P-C4'-P energy: -52.965
tors. eta vs tors. theta energy: -78.414
Dist. restrs. and SS energy: 3.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -896.943426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.943426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.110670 (E_RNA)
where:
Base-Base interactions energy: -575.470
where: short stacking energy: -231.733
Base-Backbone interact. energy: -0.686
local terms energy: -324.955341
where:
bonds (distance) C4'-P energy: -65.834
bonds (distance) P-C4' energy: -66.341
flat angles C4'-P-C4' energy: -69.236
flat angles P-C4'-P energy: -49.622
tors. eta vs tors. theta energy: -73.922
Dist. restrs. and SS energy: 4.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -815.890101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.890101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.220463 (E_RNA)
where:
Base-Base interactions energy: -532.386
where: short stacking energy: -225.887
Base-Backbone interact. energy: 1.316
local terms energy: -288.150610
where:
bonds (distance) C4'-P energy: -64.238
bonds (distance) P-C4' energy: -44.839
flat angles C4'-P-C4' energy: -65.270
flat angles P-C4'-P energy: -36.864
tors. eta vs tors. theta energy: -76.940
Dist. restrs. and SS energy: 3.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -829.551727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.551727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.455231 (E_RNA)
where:
Base-Base interactions energy: -546.629
where: short stacking energy: -203.413
Base-Backbone interact. energy: -1.387
local terms energy: -288.439516
where:
bonds (distance) C4'-P energy: -59.374
bonds (distance) P-C4' energy: -75.081
flat angles C4'-P-C4' energy: -59.126
flat angles P-C4'-P energy: -43.325
tors. eta vs tors. theta energy: -51.533
Dist. restrs. and SS energy: 6.904 (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: 9
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1290.476148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.476148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.052554 (E_RNA)
where:
Base-Base interactions energy: -855.782
where: short stacking energy: -361.123
Base-Backbone interact. energy: -2.798
local terms energy: -433.472018
where:
bonds (distance) C4'-P energy: -80.969
bonds (distance) P-C4' energy: -74.588
flat angles C4'-P-C4' energy: -92.771
flat angles P-C4'-P energy: -61.696
tors. eta vs tors. theta energy: -123.448
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: 2, replica: 1
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1262.701405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.701405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.410791 (E_RNA)
where:
Base-Base interactions energy: -833.337
where: short stacking energy: -365.621
Base-Backbone interact. energy: 3.154
local terms energy: -433.227718
where:
bonds (distance) C4'-P energy: -68.944
bonds (distance) P-C4' energy: -85.210
flat angles C4'-P-C4' energy: -94.386
flat angles P-C4'-P energy: -63.257
tors. eta vs tors. theta energy: -121.430
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: 3, replica: 5
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1180.437071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.437071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.095220 (E_RNA)
where:
Base-Base interactions energy: -782.615
where: short stacking energy: -318.093
Base-Backbone interact. energy: -0.685
local terms energy: -398.795457
where:
bonds (distance) C4'-P energy: -70.401
bonds (distance) P-C4' energy: -73.491
flat angles C4'-P-C4' energy: -82.676
flat angles P-C4'-P energy: -58.472
tors. eta vs tors. theta energy: -113.755
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1137.465915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.465915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.263577 (E_RNA)
where:
Base-Base interactions energy: -775.417
where: short stacking energy: -323.826
Base-Backbone interact. energy: 4.479
local terms energy: -367.325629
where:
bonds (distance) C4'-P energy: -74.210
bonds (distance) P-C4' energy: -51.659
flat angles C4'-P-C4' energy: -74.152
flat angles P-C4'-P energy: -51.806
tors. eta vs tors. theta energy: -115.498
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -1021.469724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.469724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.866935 (E_RNA)
where:
Base-Base interactions energy: -666.055
where: short stacking energy: -262.935
Base-Backbone interact. energy: 1.270
local terms energy: -369.082498
where:
bonds (distance) C4'-P energy: -71.280
bonds (distance) P-C4' energy: -68.826
flat angles C4'-P-C4' energy: -83.194
flat angles P-C4'-P energy: -57.827
tors. eta vs tors. theta energy: -87.956
Dist. restrs. and SS energy: 12.397 (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: 3
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -1004.664767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.664767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.413871 (E_RNA)
where:
Base-Base interactions energy: -666.759
where: short stacking energy: -262.827
Base-Backbone interact. energy: -0.432
local terms energy: -344.223203
where:
bonds (distance) C4'-P energy: -72.418
bonds (distance) P-C4' energy: -64.275
flat angles C4'-P-C4' energy: -83.607
flat angles P-C4'-P energy: -51.670
tors. eta vs tors. theta energy: -72.253
Dist. restrs. and SS energy: 6.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -938.019601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.019601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.640932 (E_RNA)
where:
Base-Base interactions energy: -634.259
where: short stacking energy: -268.422
Base-Backbone interact. energy: -0.404
local terms energy: -306.978178
where:
bonds (distance) C4'-P energy: -55.943
bonds (distance) P-C4' energy: -61.825
flat angles C4'-P-C4' energy: -69.055
flat angles P-C4'-P energy: -32.864
tors. eta vs tors. theta energy: -87.292
Dist. restrs. and SS energy: 3.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -870.808138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.808138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.162207 (E_RNA)
where:
Base-Base interactions energy: -569.649
where: short stacking energy: -224.516
Base-Backbone interact. energy: 0.344
local terms energy: -306.856825
where:
bonds (distance) C4'-P energy: -74.502
bonds (distance) P-C4' energy: -58.200
flat angles C4'-P-C4' energy: -67.511
flat angles P-C4'-P energy: -50.078
tors. eta vs tors. theta energy: -56.565
Dist. restrs. and SS energy: 5.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -833.857516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.857516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.636176 (E_RNA)
where:
Base-Base interactions energy: -514.600
where: short stacking energy: -208.958
Base-Backbone interact. energy: -0.563
local terms energy: -322.473563
where:
bonds (distance) C4'-P energy: -70.676
bonds (distance) P-C4' energy: -75.655
flat angles C4'-P-C4' energy: -67.708
flat angles P-C4'-P energy: -43.064
tors. eta vs tors. theta energy: -65.370
Dist. restrs. and SS energy: 3.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -809.672832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.672832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.296839 (E_RNA)
where:
Base-Base interactions energy: -541.092
where: short stacking energy: -209.695
Base-Backbone interact. energy: 1.126
local terms energy: -278.330946
where:
bonds (distance) C4'-P energy: -49.096
bonds (distance) P-C4' energy: -59.700
flat angles C4'-P-C4' energy: -50.572
flat angles P-C4'-P energy: -49.657
tors. eta vs tors. theta energy: -69.306
Dist. restrs. and SS energy: 8.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1305.511249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.511249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.367567 (E_RNA)
where:
Base-Base interactions energy: -890.319
where: short stacking energy: -352.349
Base-Backbone interact. energy: 2.875
local terms energy: -418.923929
where:
bonds (distance) C4'-P energy: -84.587
bonds (distance) P-C4' energy: -76.202
flat angles C4'-P-C4' energy: -86.983
flat angles P-C4'-P energy: -52.628
tors. eta vs tors. theta energy: -118.524
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1266.228030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.228030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.553376 (E_RNA)
where:
Base-Base interactions energy: -841.044
where: short stacking energy: -367.057
Base-Backbone interact. energy: 5.139
local terms energy: -433.648092
where:
bonds (distance) C4'-P energy: -80.937
bonds (distance) P-C4' energy: -77.257
flat angles C4'-P-C4' energy: -92.305
flat angles P-C4'-P energy: -62.057
tors. eta vs tors. theta energy: -121.092
Dist. restrs. and SS energy: 3.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1193.031127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.031127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.839942 (E_RNA)
where:
Base-Base interactions energy: -792.053
where: short stacking energy: -340.011
Base-Backbone interact. energy: -0.507
local terms energy: -403.279842
where:
bonds (distance) C4'-P energy: -71.107
bonds (distance) P-C4' energy: -73.138
flat angles C4'-P-C4' energy: -84.654
flat angles P-C4'-P energy: -53.260
tors. eta vs tors. theta energy: -121.121
Dist. restrs. and SS energy: 2.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -1170.110094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.110094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.827497 (E_RNA)
where:
Base-Base interactions energy: -773.199
where: short stacking energy: -334.863
Base-Backbone interact. energy: -0.651
local terms energy: -396.977706
where:
bonds (distance) C4'-P energy: -69.101
bonds (distance) P-C4' energy: -67.032
flat angles C4'-P-C4' energy: -85.880
flat angles P-C4'-P energy: -55.358
tors. eta vs tors. theta energy: -119.606
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: 5, replica: 4
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -1085.970563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.970563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.203558 (E_RNA)
where:
Base-Base interactions energy: -719.917
where: short stacking energy: -294.225
Base-Backbone interact. energy: -1.404
local terms energy: -367.882351
where:
bonds (distance) C4'-P energy: -80.236
bonds (distance) P-C4' energy: -79.450
flat angles C4'-P-C4' energy: -74.891
flat angles P-C4'-P energy: -44.908
tors. eta vs tors. theta energy: -88.397
Dist. restrs. and SS energy: 3.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -1001.129944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.129944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.453959 (E_RNA)
where:
Base-Base interactions energy: -681.391
where: short stacking energy: -271.355
Base-Backbone interact. energy: -0.873
local terms energy: -321.189983
where:
bonds (distance) C4'-P energy: -55.350
bonds (distance) P-C4' energy: -73.003
flat angles C4'-P-C4' energy: -70.367
flat angles P-C4'-P energy: -50.011
tors. eta vs tors. theta energy: -72.460
Dist. restrs. and SS energy: 2.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -974.969912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.969912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.758246 (E_RNA)
where:
Base-Base interactions energy: -625.473
where: short stacking energy: -238.076
Base-Backbone interact. energy: -1.444
local terms energy: -358.840997
where:
bonds (distance) C4'-P energy: -84.521
bonds (distance) P-C4' energy: -76.164
flat angles C4'-P-C4' energy: -73.744
flat angles P-C4'-P energy: -54.040
tors. eta vs tors. theta energy: -70.372
Dist. restrs. and SS energy: 10.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -877.006381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.006381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.067313 (E_RNA)
where:
Base-Base interactions energy: -575.090
where: short stacking energy: -226.295
Base-Backbone interact. energy: -1.365
local terms energy: -310.612792
where:
bonds (distance) C4'-P energy: -46.931
bonds (distance) P-C4' energy: -67.837
flat angles C4'-P-C4' energy: -81.339
flat angles P-C4'-P energy: -46.716
tors. eta vs tors. theta energy: -67.789
Dist. restrs. and SS energy: 10.061 (S_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: 169
Temperature: 1.300000
Total energy: -831.623957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.623957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.797337 (E_RNA)
where:
Base-Base interactions energy: -536.014
where: short stacking energy: -208.823
Base-Backbone interact. energy: 0.982
local terms energy: -303.765477
where:
bonds (distance) C4'-P energy: -71.367
bonds (distance) P-C4' energy: -64.021
flat angles C4'-P-C4' energy: -65.289
flat angles P-C4'-P energy: -46.169
tors. eta vs tors. theta energy: -56.919
Dist. restrs. and SS energy: 7.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -800.109738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.109738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.369164 (E_RNA)
where:
Base-Base interactions energy: -525.532
where: short stacking energy: -194.446
Base-Backbone interact. energy: 0.655
local terms energy: -282.492258
where:
bonds (distance) C4'-P energy: -53.248
bonds (distance) P-C4' energy: -72.302
flat angles C4'-P-C4' energy: -68.935
flat angles P-C4'-P energy: -31.833
tors. eta vs tors. theta energy: -56.175
Dist. restrs. and SS energy: 7.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1276.133274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.133274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.410645 (E_RNA)
where:
Base-Base interactions energy: -842.735
where: short stacking energy: -356.413
Base-Backbone interact. energy: -0.022
local terms energy: -435.653296
where:
bonds (distance) C4'-P energy: -78.376
bonds (distance) P-C4' energy: -86.053
flat angles C4'-P-C4' energy: -92.620
flat angles P-C4'-P energy: -60.208
tors. eta vs tors. theta energy: -118.397
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1262.190762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.190762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.777516 (E_RNA)
where:
Base-Base interactions energy: -849.741
where: short stacking energy: -336.209
Base-Backbone interact. energy: -1.651
local terms energy: -412.385398
where:
bonds (distance) C4'-P energy: -81.660
bonds (distance) P-C4' energy: -76.252
flat angles C4'-P-C4' energy: -94.218
flat angles P-C4'-P energy: -48.793
tors. eta vs tors. theta energy: -111.462
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: 3, replica: 2
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1184.903032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.903032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.355420 (E_RNA)
where:
Base-Base interactions energy: -786.811
where: short stacking energy: -333.002
Base-Backbone interact. energy: -0.687
local terms energy: -398.857437
where:
bonds (distance) C4'-P energy: -73.886
bonds (distance) P-C4' energy: -62.092
flat angles C4'-P-C4' energy: -81.713
flat angles P-C4'-P energy: -65.443
tors. eta vs tors. theta energy: -115.723
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: 4, replica: 5
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1168.606254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.606254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.366070 (E_RNA)
where:
Base-Base interactions energy: -779.547
where: short stacking energy: -313.363
Base-Backbone interact. energy: 3.240
local terms energy: -393.058463
where:
bonds (distance) C4'-P energy: -75.998
bonds (distance) P-C4' energy: -67.973
flat angles C4'-P-C4' energy: -84.621
flat angles P-C4'-P energy: -52.992
tors. eta vs tors. theta energy: -111.474
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -1078.421709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.421709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.313060 (E_RNA)
where:
Base-Base interactions energy: -725.338
where: short stacking energy: -298.504
Base-Backbone interact. energy: 3.251
local terms energy: -362.225914
where:
bonds (distance) C4'-P energy: -69.530
bonds (distance) P-C4' energy: -67.940
flat angles C4'-P-C4' energy: -72.764
flat angles P-C4'-P energy: -53.747
tors. eta vs tors. theta energy: -98.245
Dist. restrs. and SS energy: 5.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -1040.819593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.819593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.268235 (E_RNA)
where:
Base-Base interactions energy: -696.306
where: short stacking energy: -264.038
Base-Backbone interact. energy: 0.639
local terms energy: -346.600572
where:
bonds (distance) C4'-P energy: -67.943
bonds (distance) P-C4' energy: -69.665
flat angles C4'-P-C4' energy: -68.456
flat angles P-C4'-P energy: -57.952
tors. eta vs tors. theta energy: -82.584
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: 7, replica: 7
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -901.520547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.520547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.052301 (E_RNA)
where:
Base-Base interactions energy: -572.686
where: short stacking energy: -234.745
Base-Backbone interact. energy: 0.492
local terms energy: -334.857611
where:
bonds (distance) C4'-P energy: -65.779
bonds (distance) P-C4' energy: -77.117
flat angles C4'-P-C4' energy: -68.351
flat angles P-C4'-P energy: -54.403
tors. eta vs tors. theta energy: -69.208
Dist. restrs. and SS energy: 5.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -914.459842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.459842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.140055 (E_RNA)
where:
Base-Base interactions energy: -602.615
where: short stacking energy: -227.075
Base-Backbone interact. energy: -2.655
local terms energy: -320.869866
where:
bonds (distance) C4'-P energy: -60.415
bonds (distance) P-C4' energy: -71.349
flat angles C4'-P-C4' energy: -73.415
flat angles P-C4'-P energy: -45.138
tors. eta vs tors. theta energy: -70.553
Dist. restrs. and SS energy: 11.680 (S_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: 170
Temperature: 1.300000
Total energy: -828.486544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.486544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.496651 (E_RNA)
where:
Base-Base interactions energy: -565.112
where: short stacking energy: -218.906
Base-Backbone interact. energy: 1.950
local terms energy: -271.334782
where:
bonds (distance) C4'-P energy: -53.332
bonds (distance) P-C4' energy: -58.462
flat angles C4'-P-C4' energy: -58.567
flat angles P-C4'-P energy: -42.167
tors. eta vs tors. theta energy: -58.808
Dist. restrs. and SS energy: 6.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -784.090593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.090593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.111532 (E_RNA)
where:
Base-Base interactions energy: -519.883
where: short stacking energy: -230.225
Base-Backbone interact. energy: 0.751
local terms energy: -271.979462
where:
bonds (distance) C4'-P energy: -54.319
bonds (distance) P-C4' energy: -52.083
flat angles C4'-P-C4' energy: -67.633
flat angles P-C4'-P energy: -39.595
tors. eta vs tors. theta energy: -58.349
Dist. restrs. and SS energy: 7.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1295.000465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.000465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.502641 (E_RNA)
where:
Base-Base interactions energy: -854.420
where: short stacking energy: -383.464
Base-Backbone interact. energy: -0.234
local terms energy: -441.848278
where:
bonds (distance) C4'-P energy: -81.149
bonds (distance) P-C4' energy: -76.988
flat angles C4'-P-C4' energy: -92.026
flat angles P-C4'-P energy: -59.021
tors. eta vs tors. theta energy: -132.664
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1251.398551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.398551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.217893 (E_RNA)
where:
Base-Base interactions energy: -839.769
where: short stacking energy: -348.002
Base-Backbone interact. energy: 2.358
local terms energy: -414.806692
where:
bonds (distance) C4'-P energy: -70.356
bonds (distance) P-C4' energy: -80.568
flat angles C4'-P-C4' energy: -88.598
flat angles P-C4'-P energy: -55.792
tors. eta vs tors. theta energy: -119.494
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1205.585690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.585690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.538563 (E_RNA)
where:
Base-Base interactions energy: -798.809
where: short stacking energy: -344.278
Base-Backbone interact. energy: -2.579
local terms energy: -405.150951
where:
bonds (distance) C4'-P energy: -66.733
bonds (distance) P-C4' energy: -77.544
flat angles C4'-P-C4' energy: -86.909
flat angles P-C4'-P energy: -57.362
tors. eta vs tors. theta energy: -116.603
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -1156.677165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.677165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.648347 (E_RNA)
where:
Base-Base interactions energy: -746.734
where: short stacking energy: -312.005
Base-Backbone interact. energy: -0.221
local terms energy: -410.692794
where:
bonds (distance) C4'-P energy: -79.027
bonds (distance) P-C4' energy: -78.866
flat angles C4'-P-C4' energy: -88.160
flat angles P-C4'-P energy: -57.533
tors. eta vs tors. theta energy: -107.106
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: 5, replica: 4
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -1016.586261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.586261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.365763 (E_RNA)
where:
Base-Base interactions energy: -670.730
where: short stacking energy: -262.331
Base-Backbone interact. energy: -2.361
local terms energy: -352.274695
where:
bonds (distance) C4'-P energy: -71.210
bonds (distance) P-C4' energy: -78.000
flat angles C4'-P-C4' energy: -78.953
flat angles P-C4'-P energy: -38.354
tors. eta vs tors. theta energy: -85.758
Dist. restrs. and SS energy: 8.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -1040.959473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.959473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.995096 (E_RNA)
where:
Base-Base interactions energy: -680.022
where: short stacking energy: -277.403
Base-Backbone interact. energy: 1.391
local terms energy: -363.364312
where:
bonds (distance) C4'-P energy: -59.625
bonds (distance) P-C4' energy: -80.849
flat angles C4'-P-C4' energy: -80.009
flat angles P-C4'-P energy: -54.262
tors. eta vs tors. theta energy: -88.620
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -888.382776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.382776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.510381 (E_RNA)
where:
Base-Base interactions energy: -584.467
where: short stacking energy: -236.454
Base-Backbone interact. energy: -1.436
local terms energy: -304.607457
where:
bonds (distance) C4'-P energy: -71.788
bonds (distance) P-C4' energy: -66.594
flat angles C4'-P-C4' energy: -61.597
flat angles P-C4'-P energy: -39.953
tors. eta vs tors. theta energy: -64.676
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -894.625250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.625250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.844283 (E_RNA)
where:
Base-Base interactions energy: -586.800
where: short stacking energy: -241.837
Base-Backbone interact. energy: 0.041
local terms energy: -316.085644
where:
bonds (distance) C4'-P energy: -57.520
bonds (distance) P-C4' energy: -72.239
flat angles C4'-P-C4' energy: -74.741
flat angles P-C4'-P energy: -40.569
tors. eta vs tors. theta energy: -71.016
Dist. restrs. and SS energy: 8.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -850.365406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.365406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.570716 (E_RNA)
where:
Base-Base interactions energy: -598.330
where: short stacking energy: -228.771
Base-Backbone interact. energy: 0.753
local terms energy: -262.994142
where:
bonds (distance) C4'-P energy: -54.368
bonds (distance) P-C4' energy: -54.456
flat angles C4'-P-C4' energy: -67.908
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -65.336
Dist. restrs. and SS energy: 10.205 (S_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: 171
Temperature: 1.350000
Total energy: -820.327824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.327824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.606219 (E_RNA)
where:
Base-Base interactions energy: -523.158
where: short stacking energy: -207.979
Base-Backbone interact. energy: 2.759
local terms energy: -307.207677
where:
bonds (distance) C4'-P energy: -60.964
bonds (distance) P-C4' energy: -82.910
flat angles C4'-P-C4' energy: -66.016
flat angles P-C4'-P energy: -40.011
tors. eta vs tors. theta energy: -57.307
Dist. restrs. and SS energy: 7.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1311.254570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.254570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.283696 (E_RNA)
where:
Base-Base interactions energy: -864.034
where: short stacking energy: -370.737
Base-Backbone interact. energy: -0.551
local terms energy: -447.698778
where:
bonds (distance) C4'-P energy: -80.602
bonds (distance) P-C4' energy: -85.858
flat angles C4'-P-C4' energy: -83.661
flat angles P-C4'-P energy: -65.168
tors. eta vs tors. theta energy: -132.410
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1257.771936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.771936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.716932 (E_RNA)
where:
Base-Base interactions energy: -860.907
where: short stacking energy: -344.979
Base-Backbone interact. energy: 2.032
local terms energy: -399.841977
where:
bonds (distance) C4'-P energy: -72.381
bonds (distance) P-C4' energy: -72.316
flat angles C4'-P-C4' energy: -83.539
flat angles P-C4'-P energy: -56.515
tors. eta vs tors. theta energy: -115.090
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1213.156525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.156525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.261883 (E_RNA)
where:
Base-Base interactions energy: -816.744
where: short stacking energy: -339.649
Base-Backbone interact. energy: -1.052
local terms energy: -396.466375
where:
bonds (distance) C4'-P energy: -59.085
bonds (distance) P-C4' energy: -77.470
flat angles C4'-P-C4' energy: -88.642
flat angles P-C4'-P energy: -60.124
tors. eta vs tors. theta energy: -111.145
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: 4, replica: 5
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1148.212057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.212057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.249005 (E_RNA)
where:
Base-Base interactions energy: -766.037
where: short stacking energy: -304.519
Base-Backbone interact. energy: 4.547
local terms energy: -387.758950
where:
bonds (distance) C4'-P energy: -73.903
bonds (distance) P-C4' energy: -72.174
flat angles C4'-P-C4' energy: -79.699
flat angles P-C4'-P energy: -50.113
tors. eta vs tors. theta energy: -111.870
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: 4
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -1022.037079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.037079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.649276 (E_RNA)
where:
Base-Base interactions energy: -669.706
where: short stacking energy: -278.536
Base-Backbone interact. energy: -0.159
local terms energy: -363.784374
where:
bonds (distance) C4'-P energy: -54.960
bonds (distance) P-C4' energy: -72.630
flat angles C4'-P-C4' energy: -85.544
flat angles P-C4'-P energy: -48.983
tors. eta vs tors. theta energy: -101.669
Dist. restrs. and SS energy: 11.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -1001.808080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.808080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.238820 (E_RNA)
where:
Base-Base interactions energy: -679.894
where: short stacking energy: -272.841
Base-Backbone interact. energy: -0.459
local terms energy: -323.885903
where:
bonds (distance) C4'-P energy: -63.847
bonds (distance) P-C4' energy: -56.197
flat angles C4'-P-C4' energy: -73.832
flat angles P-C4'-P energy: -49.572
tors. eta vs tors. theta energy: -80.438
Dist. restrs. and SS energy: 2.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -906.882087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.882087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.697744 (E_RNA)
where:
Base-Base interactions energy: -577.911
where: short stacking energy: -216.552
Base-Backbone interact. energy: -2.899
local terms energy: -331.887857
where:
bonds (distance) C4'-P energy: -71.184
bonds (distance) P-C4' energy: -63.014
flat angles C4'-P-C4' energy: -74.042
flat angles P-C4'-P energy: -56.155
tors. eta vs tors. theta energy: -67.492
Dist. restrs. and SS energy: 5.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -886.382121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.382121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.022118 (E_RNA)
where:
Base-Base interactions energy: -567.951
where: short stacking energy: -233.887
Base-Backbone interact. energy: 0.110
local terms energy: -327.181726
where:
bonds (distance) C4'-P energy: -77.419
bonds (distance) P-C4' energy: -68.397
flat angles C4'-P-C4' energy: -63.260
flat angles P-C4'-P energy: -39.782
tors. eta vs tors. theta energy: -78.325
Dist. restrs. and SS energy: 8.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -833.323329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.323329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.981441 (E_RNA)
where:
Base-Base interactions energy: -560.426
where: short stacking energy: -225.856
Base-Backbone interact. energy: 3.026
local terms energy: -284.581363
where:
bonds (distance) C4'-P energy: -66.648
bonds (distance) P-C4' energy: -46.690
flat angles C4'-P-C4' energy: -65.928
flat angles P-C4'-P energy: -43.613
tors. eta vs tors. theta energy: -61.702
Dist. restrs. and SS energy: 8.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -795.095883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.095883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.113906 (E_RNA)
where:
Base-Base interactions energy: -534.625
where: short stacking energy: -214.821
Base-Backbone interact. energy: 3.090
local terms energy: -268.578695
where:
bonds (distance) C4'-P energy: -56.673
bonds (distance) P-C4' energy: -55.283
flat angles C4'-P-C4' energy: -76.359
flat angles P-C4'-P energy: -32.385
tors. eta vs tors. theta energy: -47.879
Dist. restrs. and SS energy: 5.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1305.836709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.836709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.499479 (E_RNA)
where:
Base-Base interactions energy: -862.603
where: short stacking energy: -380.133
Base-Backbone interact. energy: -1.764
local terms energy: -442.133217
where:
bonds (distance) C4'-P energy: -71.614
bonds (distance) P-C4' energy: -78.106
flat angles C4'-P-C4' energy: -91.151
flat angles P-C4'-P energy: -64.428
tors. eta vs tors. theta energy: -136.834
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: 9
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1251.387921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.387921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.881685 (E_RNA)
where:
Base-Base interactions energy: -852.023
where: short stacking energy: -368.964
Base-Backbone interact. energy: -3.704
local terms energy: -397.154458
where:
bonds (distance) C4'-P energy: -75.902
bonds (distance) P-C4' energy: -68.075
flat angles C4'-P-C4' energy: -83.339
flat angles P-C4'-P energy: -52.902
tors. eta vs tors. theta energy: -116.936
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -1185.924551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.924551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.181664 (E_RNA)
where:
Base-Base interactions energy: -770.205
where: short stacking energy: -335.692
Base-Backbone interact. energy: 0.289
local terms energy: -420.266193
where:
bonds (distance) C4'-P energy: -76.521
bonds (distance) P-C4' energy: -80.718
flat angles C4'-P-C4' energy: -89.029
flat angles P-C4'-P energy: -58.317
tors. eta vs tors. theta energy: -115.681
Dist. restrs. and SS energy: 4.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1145.035249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.035249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.391019 (E_RNA)
where:
Base-Base interactions energy: -748.882
where: short stacking energy: -322.832
Base-Backbone interact. energy: 1.136
local terms energy: -398.644889
where:
bonds (distance) C4'-P energy: -78.239
bonds (distance) P-C4' energy: -78.703
flat angles C4'-P-C4' energy: -84.467
flat angles P-C4'-P energy: -54.645
tors. eta vs tors. theta energy: -102.591
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: 5, replica: 4
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -1022.214220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.214220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.439194 (E_RNA)
where:
Base-Base interactions energy: -693.547
where: short stacking energy: -283.559
Base-Backbone interact. energy: -0.391
local terms energy: -337.502014
where:
bonds (distance) C4'-P energy: -61.603
bonds (distance) P-C4' energy: -66.455
flat angles C4'-P-C4' energy: -74.367
flat angles P-C4'-P energy: -44.028
tors. eta vs tors. theta energy: -91.049
Dist. restrs. and SS energy: 9.225 (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: 6
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -1004.336758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.336758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.890984 (E_RNA)
where:
Base-Base interactions energy: -666.051
where: short stacking energy: -255.562
Base-Backbone interact. energy: 3.257
local terms energy: -344.096810
where:
bonds (distance) C4'-P energy: -68.115
bonds (distance) P-C4' energy: -64.034
flat angles C4'-P-C4' energy: -83.007
flat angles P-C4'-P energy: -48.178
tors. eta vs tors. theta energy: -80.763
Dist. restrs. and SS energy: 2.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -918.611492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.611492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.414722 (E_RNA)
where:
Base-Base interactions energy: -577.054
where: short stacking energy: -228.599
Base-Backbone interact. energy: 2.065
local terms energy: -350.425930
where:
bonds (distance) C4'-P energy: -59.831
bonds (distance) P-C4' energy: -72.814
flat angles C4'-P-C4' energy: -74.706
flat angles P-C4'-P energy: -54.528
tors. eta vs tors. theta energy: -88.546
Dist. restrs. and SS energy: 6.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -885.621403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.621403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.537260 (E_RNA)
where:
Base-Base interactions energy: -567.287
where: short stacking energy: -225.884
Base-Backbone interact. energy: 0.416
local terms energy: -327.665886
where:
bonds (distance) C4'-P energy: -67.765
bonds (distance) P-C4' energy: -68.897
flat angles C4'-P-C4' energy: -75.782
flat angles P-C4'-P energy: -53.954
tors. eta vs tors. theta energy: -61.268
Dist. restrs. and SS energy: 8.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -866.222105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.222105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.437399 (E_RNA)
where:
Base-Base interactions energy: -565.830
where: short stacking energy: -216.189
Base-Backbone interact. energy: -0.034
local terms energy: -306.573628
where:
bonds (distance) C4'-P energy: -53.358
bonds (distance) P-C4' energy: -61.470
flat angles C4'-P-C4' energy: -70.203
flat angles P-C4'-P energy: -55.452
tors. eta vs tors. theta energy: -66.091
Dist. restrs. and SS energy: 6.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -849.762933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.762933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.504986 (E_RNA)
where:
Base-Base interactions energy: -542.499
where: short stacking energy: -220.161
Base-Backbone interact. energy: 2.714
local terms energy: -311.719882
where:
bonds (distance) C4'-P energy: -67.523
bonds (distance) P-C4' energy: -70.536
flat angles C4'-P-C4' energy: -59.885
flat angles P-C4'-P energy: -45.428
tors. eta vs tors. theta energy: -68.348
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1302.612624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.612624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.868729 (E_RNA)
where:
Base-Base interactions energy: -859.703
where: short stacking energy: -366.289
Base-Backbone interact. energy: -0.984
local terms energy: -444.181511
where:
bonds (distance) C4'-P energy: -75.307
bonds (distance) P-C4' energy: -82.710
flat angles C4'-P-C4' energy: -95.125
flat angles P-C4'-P energy: -65.090
tors. eta vs tors. theta energy: -125.948
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1265.577701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.577701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.956367 (E_RNA)
where:
Base-Base interactions energy: -861.822
where: short stacking energy: -353.254
Base-Backbone interact. energy: -1.637
local terms energy: -404.497410
where:
bonds (distance) C4'-P energy: -75.676
bonds (distance) P-C4' energy: -69.902
flat angles C4'-P-C4' energy: -85.884
flat angles P-C4'-P energy: -54.824
tors. eta vs tors. theta energy: -118.211
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1202.260185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.260185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.928725 (E_RNA)
where:
Base-Base interactions energy: -793.653
where: short stacking energy: -339.672
Base-Backbone interact. energy: 0.096
local terms energy: -410.371582
where:
bonds (distance) C4'-P energy: -73.847
bonds (distance) P-C4' energy: -74.039
flat angles C4'-P-C4' energy: -82.649
flat angles P-C4'-P energy: -59.325
tors. eta vs tors. theta energy: -120.511
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1117.816716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.816716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.090593 (E_RNA)
where:
Base-Base interactions energy: -737.392
where: short stacking energy: -319.730
Base-Backbone interact. energy: -0.565
local terms energy: -381.133189
where:
bonds (distance) C4'-P energy: -59.471
bonds (distance) P-C4' energy: -74.966
flat angles C4'-P-C4' energy: -73.397
flat angles P-C4'-P energy: -59.735
tors. eta vs tors. theta energy: -113.564
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: 174
Temperature: 1.100000
Total energy: -1056.224425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.224425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.187647 (E_RNA)
where:
Base-Base interactions energy: -686.190
where: short stacking energy: -297.806
Base-Backbone interact. energy: -0.734
local terms energy: -371.263597
where:
bonds (distance) C4'-P energy: -63.241
bonds (distance) P-C4' energy: -77.561
flat angles C4'-P-C4' energy: -83.089
flat angles P-C4'-P energy: -49.859
tors. eta vs tors. theta energy: -97.514
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -979.988545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.988545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.180954 (E_RNA)
where:
Base-Base interactions energy: -648.555
where: short stacking energy: -280.862
Base-Backbone interact. energy: -1.978
local terms energy: -338.648035
where:
bonds (distance) C4'-P energy: -60.529
bonds (distance) P-C4' energy: -71.175
flat angles C4'-P-C4' energy: -69.949
flat angles P-C4'-P energy: -50.263
tors. eta vs tors. theta energy: -86.733
Dist. restrs. and SS energy: 9.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -938.669316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.669316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.829576 (E_RNA)
where:
Base-Base interactions energy: -605.659
where: short stacking energy: -236.948
Base-Backbone interact. energy: 2.788
local terms energy: -340.958829
where:
bonds (distance) C4'-P energy: -71.441
bonds (distance) P-C4' energy: -61.117
flat angles C4'-P-C4' energy: -83.994
flat angles P-C4'-P energy: -59.458
tors. eta vs tors. theta energy: -64.949
Dist. restrs. and SS energy: 5.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -876.285316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.285316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.881018 (E_RNA)
where:
Base-Base interactions energy: -550.896
where: short stacking energy: -224.379
Base-Backbone interact. energy: -0.068
local terms energy: -334.916860
where:
bonds (distance) C4'-P energy: -69.392
bonds (distance) P-C4' energy: -67.446
flat angles C4'-P-C4' energy: -65.353
flat angles P-C4'-P energy: -48.090
tors. eta vs tors. theta energy: -84.635
Dist. restrs. and SS energy: 9.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -859.270813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.270813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.648273 (E_RNA)
where:
Base-Base interactions energy: -550.886
where: short stacking energy: -217.698
Base-Backbone interact. energy: -0.516
local terms energy: -313.246341
where:
bonds (distance) C4'-P energy: -59.629
bonds (distance) P-C4' energy: -70.099
flat angles C4'-P-C4' energy: -73.834
flat angles P-C4'-P energy: -44.498
tors. eta vs tors. theta energy: -65.186
Dist. restrs. and SS energy: 5.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -826.091291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.091291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.192038 (E_RNA)
where:
Base-Base interactions energy: -542.942
where: short stacking energy: -212.751
Base-Backbone interact. energy: -1.493
local terms energy: -283.756154
where:
bonds (distance) C4'-P energy: -69.698
bonds (distance) P-C4' energy: -56.821
flat angles C4'-P-C4' energy: -52.584
flat angles P-C4'-P energy: -34.201
tors. eta vs tors. theta energy: -70.452
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: 1, replica: 1
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1295.369154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.369154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.119454 (E_RNA)
where:
Base-Base interactions energy: -851.911
where: short stacking energy: -377.004
Base-Backbone interact. energy: 1.476
local terms energy: -447.684525
where:
bonds (distance) C4'-P energy: -85.793
bonds (distance) P-C4' energy: -75.352
flat angles C4'-P-C4' energy: -90.433
flat angles P-C4'-P energy: -65.925
tors. eta vs tors. theta energy: -130.182
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1257.845669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.845669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.592223 (E_RNA)
where:
Base-Base interactions energy: -854.758
where: short stacking energy: -345.362
Base-Backbone interact. energy: -1.141
local terms energy: -403.692700
where:
bonds (distance) C4'-P energy: -62.065
bonds (distance) P-C4' energy: -83.984
flat angles C4'-P-C4' energy: -91.046
flat angles P-C4'-P energy: -48.485
tors. eta vs tors. theta energy: -118.113
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1199.520583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.520583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.137905 (E_RNA)
where:
Base-Base interactions energy: -794.484
where: short stacking energy: -329.172
Base-Backbone interact. energy: -1.271
local terms energy: -405.382982
where:
bonds (distance) C4'-P energy: -74.780
bonds (distance) P-C4' energy: -68.519
flat angles C4'-P-C4' energy: -86.331
flat angles P-C4'-P energy: -61.360
tors. eta vs tors. theta energy: -114.393
Dist. restrs. and SS energy: 1.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1118.734839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.734839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.123707 (E_RNA)
where:
Base-Base interactions energy: -720.575
where: short stacking energy: -318.017
Base-Backbone interact. energy: -0.926
local terms energy: -398.622349
where:
bonds (distance) C4'-P energy: -71.602
bonds (distance) P-C4' energy: -76.370
flat angles C4'-P-C4' energy: -77.738
flat angles P-C4'-P energy: -66.550
tors. eta vs tors. theta energy: -106.364
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: 5, replica: 5
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -1102.305984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.305984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.519774 (E_RNA)
where:
Base-Base interactions energy: -742.953
where: short stacking energy: -313.517
Base-Backbone interact. energy: 0.775
local terms energy: -363.341528
where:
bonds (distance) C4'-P energy: -65.586
bonds (distance) P-C4' energy: -76.454
flat angles C4'-P-C4' energy: -71.449
flat angles P-C4'-P energy: -46.178
tors. eta vs tors. theta energy: -103.674
Dist. restrs. and SS energy: 3.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -990.867855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.867855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.595626 (E_RNA)
where:
Base-Base interactions energy: -636.478
where: short stacking energy: -255.552
Base-Backbone interact. energy: -0.358
local terms energy: -360.759457
where:
bonds (distance) C4'-P energy: -73.661
bonds (distance) P-C4' energy: -79.838
flat angles C4'-P-C4' energy: -72.471
flat angles P-C4'-P energy: -57.552
tors. eta vs tors. theta energy: -77.236
Dist. restrs. and SS energy: 6.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -980.079457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.079457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.251627 (E_RNA)
where:
Base-Base interactions energy: -608.046
where: short stacking energy: -244.162
Base-Backbone interact. energy: 0.586
local terms energy: -383.792030
where:
bonds (distance) C4'-P energy: -74.712
bonds (distance) P-C4' energy: -73.338
flat angles C4'-P-C4' energy: -79.626
flat angles P-C4'-P energy: -62.865
tors. eta vs tors. theta energy: -93.251
Dist. restrs. and SS energy: 11.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -859.834786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.834786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.923968 (E_RNA)
where:
Base-Base interactions energy: -560.676
where: short stacking energy: -223.192
Base-Backbone interact. energy: -0.171
local terms energy: -305.076978
where:
bonds (distance) C4'-P energy: -59.572
bonds (distance) P-C4' energy: -65.864
flat angles C4'-P-C4' energy: -71.187
flat angles P-C4'-P energy: -51.224
tors. eta vs tors. theta energy: -57.230
Dist. restrs. and SS energy: 6.089 (S_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: 175
Temperature: 1.300000
Total energy: -877.542755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.542755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.592810 (E_RNA)
where:
Base-Base interactions energy: -581.456
where: short stacking energy: -234.735
Base-Backbone interact. energy: -0.226
local terms energy: -302.910635
where:
bonds (distance) C4'-P energy: -51.199
bonds (distance) P-C4' energy: -61.070
flat angles C4'-P-C4' energy: -74.011
flat angles P-C4'-P energy: -41.289
tors. eta vs tors. theta energy: -75.341
Dist. restrs. and SS energy: 7.050 (S_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: -874.843627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.843627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.628297 (E_RNA)
where:
Base-Base interactions energy: -560.917
where: short stacking energy: -238.630
Base-Backbone interact. energy: 0.017
local terms energy: -322.728249
where:
bonds (distance) C4'-P energy: -67.473
bonds (distance) P-C4' energy: -68.784
flat angles C4'-P-C4' energy: -72.672
flat angles P-C4'-P energy: -41.882
tors. eta vs tors. theta energy: -71.917
Dist. restrs. and SS energy: 8.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1298.544352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.544352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.159277 (E_RNA)
where:
Base-Base interactions energy: -858.485
where: short stacking energy: -368.644
Base-Backbone interact. energy: -1.641
local terms energy: -441.033083
where:
bonds (distance) C4'-P energy: -81.776
bonds (distance) P-C4' energy: -74.404
flat angles C4'-P-C4' energy: -95.559
flat angles P-C4'-P energy: -60.875
tors. eta vs tors. theta energy: -128.419
Dist. restrs. and SS energy: 2.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1261.952828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.952828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.875756 (E_RNA)
where:
Base-Base interactions energy: -847.811
where: short stacking energy: -349.574
Base-Backbone interact. energy: 2.223
local terms energy: -417.287779
where:
bonds (distance) C4'-P energy: -73.171
bonds (distance) P-C4' energy: -74.424
flat angles C4'-P-C4' energy: -91.299
flat angles P-C4'-P energy: -62.286
tors. eta vs tors. theta energy: -116.108
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1206.045088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.045088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.090846 (E_RNA)
where:
Base-Base interactions energy: -790.896
where: short stacking energy: -347.138
Base-Backbone interact. energy: 3.341
local terms energy: -419.535864
where:
bonds (distance) C4'-P energy: -70.133
bonds (distance) P-C4' energy: -84.450
flat angles C4'-P-C4' energy: -88.476
flat angles P-C4'-P energy: -52.539
tors. eta vs tors. theta energy: -123.939
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: 4, replica: 6
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1106.333922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.333922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.046706 (E_RNA)
where:
Base-Base interactions energy: -720.587
where: short stacking energy: -317.155
Base-Backbone interact. energy: 0.537
local terms energy: -389.996652
where:
bonds (distance) C4'-P energy: -84.832
bonds (distance) P-C4' energy: -70.223
flat angles C4'-P-C4' energy: -75.185
flat angles P-C4'-P energy: -62.779
tors. eta vs tors. theta energy: -96.979
Dist. restrs. and SS energy: 3.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -1129.443742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.443742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.721934 (E_RNA)
where:
Base-Base interactions energy: -745.922
where: short stacking energy: -298.098
Base-Backbone interact. energy: 0.555
local terms energy: -385.355015
where:
bonds (distance) C4'-P energy: -72.544
bonds (distance) P-C4' energy: -77.497
flat angles C4'-P-C4' energy: -81.719
flat angles P-C4'-P energy: -53.951
tors. eta vs tors. theta energy: -99.644
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: 6, replica: 10
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -959.991560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.991560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.026976 (E_RNA)
where:
Base-Base interactions energy: -626.993
where: short stacking energy: -261.595
Base-Backbone interact. energy: -0.500
local terms energy: -336.534063
where:
bonds (distance) C4'-P energy: -66.667
bonds (distance) P-C4' energy: -76.622
flat angles C4'-P-C4' energy: -66.737
flat angles P-C4'-P energy: -44.257
tors. eta vs tors. theta energy: -82.251
Dist. restrs. and SS energy: 4.035 (S_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: 176
Temperature: 1.200000
Total energy: -929.332875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.332875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.076422 (E_RNA)
where:
Base-Base interactions energy: -592.879
where: short stacking energy: -246.410
Base-Backbone interact. energy: -1.257
local terms energy: -340.940075
where:
bonds (distance) C4'-P energy: -63.454
bonds (distance) P-C4' energy: -62.434
flat angles C4'-P-C4' energy: -76.549
flat angles P-C4'-P energy: -57.020
tors. eta vs tors. theta energy: -81.484
Dist. restrs. and SS energy: 5.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -893.793185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.793185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.846866 (E_RNA)
where:
Base-Base interactions energy: -567.980
where: short stacking energy: -240.231
Base-Backbone interact. energy: -1.568
local terms energy: -330.299355
where:
bonds (distance) C4'-P energy: -55.887
bonds (distance) P-C4' energy: -78.343
flat angles C4'-P-C4' energy: -74.350
flat angles P-C4'-P energy: -52.768
tors. eta vs tors. theta energy: -68.951
Dist. restrs. and SS energy: 6.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -864.592036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.592036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.081290 (E_RNA)
where:
Base-Base interactions energy: -574.247
where: short stacking energy: -209.057
Base-Backbone interact. energy: -1.368
local terms energy: -293.465790
where:
bonds (distance) C4'-P energy: -65.824
bonds (distance) P-C4' energy: -50.102
flat angles C4'-P-C4' energy: -64.059
flat angles P-C4'-P energy: -50.635
tors. eta vs tors. theta energy: -62.846
Dist. restrs. and SS energy: 4.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -834.406989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.406989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.761869 (E_RNA)
where:
Base-Base interactions energy: -540.561
where: short stacking energy: -215.032
Base-Backbone interact. energy: 1.699
local terms energy: -306.899408
where:
bonds (distance) C4'-P energy: -68.749
bonds (distance) P-C4' energy: -65.762
flat angles C4'-P-C4' energy: -60.959
flat angles P-C4'-P energy: -44.865
tors. eta vs tors. theta energy: -66.565
Dist. restrs. and SS energy: 11.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1308.929145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.929145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.505572 (E_RNA)
where:
Base-Base interactions energy: -873.463
where: short stacking energy: -387.454
Base-Backbone interact. energy: 0.007
local terms energy: -437.049259
where:
bonds (distance) C4'-P energy: -77.587
bonds (distance) P-C4' energy: -72.025
flat angles C4'-P-C4' energy: -88.797
flat angles P-C4'-P energy: -65.336
tors. eta vs tors. theta energy: -133.304
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: 2, replica: 9
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1248.778049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.778049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.732900 (E_RNA)
where:
Base-Base interactions energy: -839.975
where: short stacking energy: -344.718
Base-Backbone interact. energy: -0.602
local terms energy: -410.156182
where:
bonds (distance) C4'-P energy: -70.023
bonds (distance) P-C4' energy: -79.266
flat angles C4'-P-C4' energy: -89.385
flat angles P-C4'-P energy: -56.954
tors. eta vs tors. theta energy: -114.528
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1207.615852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.615852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.032199 (E_RNA)
where:
Base-Base interactions energy: -804.235
where: short stacking energy: -343.186
Base-Backbone interact. energy: -0.357
local terms energy: -403.440704
where:
bonds (distance) C4'-P energy: -69.962
bonds (distance) P-C4' energy: -67.004
flat angles C4'-P-C4' energy: -88.653
flat angles P-C4'-P energy: -59.115
tors. eta vs tors. theta energy: -118.707
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -1185.620813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.620813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.708270 (E_RNA)
where:
Base-Base interactions energy: -790.985
where: short stacking energy: -358.803
Base-Backbone interact. energy: -1.110
local terms energy: -397.613183
where:
bonds (distance) C4'-P energy: -69.024
bonds (distance) P-C4' energy: -63.931
flat angles C4'-P-C4' energy: -83.430
flat angles P-C4'-P energy: -57.589
tors. eta vs tors. theta energy: -123.640
Dist. restrs. and SS energy: 4.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -1090.316452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.316452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.877502 (E_RNA)
where:
Base-Base interactions energy: -709.473
where: short stacking energy: -296.615
Base-Backbone interact. energy: -0.745
local terms energy: -380.659541
where:
bonds (distance) C4'-P energy: -75.196
bonds (distance) P-C4' energy: -81.983
flat angles C4'-P-C4' energy: -66.166
flat angles P-C4'-P energy: -58.662
tors. eta vs tors. theta energy: -98.653
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -967.613324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.613324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.600441 (E_RNA)
where:
Base-Base interactions energy: -638.402
where: short stacking energy: -254.861
Base-Backbone interact. energy: -1.152
local terms energy: -331.046710
where:
bonds (distance) C4'-P energy: -60.646
bonds (distance) P-C4' energy: -61.059
flat angles C4'-P-C4' energy: -68.304
flat angles P-C4'-P energy: -53.124
tors. eta vs tors. theta energy: -87.914
Dist. restrs. and SS energy: 2.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -955.104755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.104755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.180465 (E_RNA)
where:
Base-Base interactions energy: -620.429
where: short stacking energy: -282.028
Base-Backbone interact. energy: -1.298
local terms energy: -338.454134
where:
bonds (distance) C4'-P energy: -59.834
bonds (distance) P-C4' energy: -72.101
flat angles C4'-P-C4' energy: -77.108
flat angles P-C4'-P energy: -49.021
tors. eta vs tors. theta energy: -80.390
Dist. restrs. and SS energy: 5.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -906.249188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.249188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.521380 (E_RNA)
where:
Base-Base interactions energy: -590.823
where: short stacking energy: -250.412
Base-Backbone interact. energy: -0.261
local terms energy: -320.436923
where:
bonds (distance) C4'-P energy: -67.192
bonds (distance) P-C4' energy: -57.868
flat angles C4'-P-C4' energy: -70.184
flat angles P-C4'-P energy: -52.343
tors. eta vs tors. theta energy: -72.849
Dist. restrs. and SS energy: 5.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -845.407408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.407408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.246254 (E_RNA)
where:
Base-Base interactions energy: -580.199
where: short stacking energy: -243.259
Base-Backbone interact. energy: 4.396
local terms energy: -273.444003
where:
bonds (distance) C4'-P energy: -56.052
bonds (distance) P-C4' energy: -62.321
flat angles C4'-P-C4' energy: -47.214
flat angles P-C4'-P energy: -41.635
tors. eta vs tors. theta energy: -66.222
Dist. restrs. and SS energy: 3.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -835.692732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.692732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.492858 (E_RNA)
where:
Base-Base interactions energy: -538.864
where: short stacking energy: -217.399
Base-Backbone interact. energy: -1.272
local terms energy: -302.356106
where:
bonds (distance) C4'-P energy: -48.248
bonds (distance) P-C4' energy: -75.055
flat angles C4'-P-C4' energy: -80.494
flat angles P-C4'-P energy: -41.409
tors. eta vs tors. theta energy: -57.150
Dist. restrs. and SS energy: 6.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1286.398582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.398582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.781371 (E_RNA)
where:
Base-Base interactions energy: -858.898
where: short stacking energy: -360.777
Base-Backbone interact. energy: -1.692
local terms energy: -427.192163
where:
bonds (distance) C4'-P energy: -70.348
bonds (distance) P-C4' energy: -77.581
flat angles C4'-P-C4' energy: -95.645
flat angles P-C4'-P energy: -65.290
tors. eta vs tors. theta energy: -118.328
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1258.791918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.791918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.307966 (E_RNA)
where:
Base-Base interactions energy: -852.840
where: short stacking energy: -349.878
Base-Backbone interact. energy: -3.912
local terms energy: -402.555511
where:
bonds (distance) C4'-P energy: -65.979
bonds (distance) P-C4' energy: -71.758
flat angles C4'-P-C4' energy: -90.293
flat angles P-C4'-P energy: -56.563
tors. eta vs tors. theta energy: -117.962
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -1184.460142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.460142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.011281 (E_RNA)
where:
Base-Base interactions energy: -792.515
where: short stacking energy: -344.488
Base-Backbone interact. energy: -0.750
local terms energy: -391.746698
where:
bonds (distance) C4'-P energy: -72.961
bonds (distance) P-C4' energy: -62.429
flat angles C4'-P-C4' energy: -89.792
flat angles P-C4'-P energy: -53.938
tors. eta vs tors. theta energy: -112.627
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: 4, replica: 2
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1174.095927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.095927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.288348 (E_RNA)
where:
Base-Base interactions energy: -778.919
where: short stacking energy: -336.174
Base-Backbone interact. energy: -1.933
local terms energy: -395.436251
where:
bonds (distance) C4'-P energy: -61.730
bonds (distance) P-C4' energy: -70.478
flat angles C4'-P-C4' energy: -84.800
flat angles P-C4'-P energy: -60.186
tors. eta vs tors. theta energy: -118.241
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -1056.828774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.828774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.479616 (E_RNA)
where:
Base-Base interactions energy: -701.635
where: short stacking energy: -321.832
Base-Backbone interact. energy: -0.029
local terms energy: -355.815870
where:
bonds (distance) C4'-P energy: -66.903
bonds (distance) P-C4' energy: -64.906
flat angles C4'-P-C4' energy: -69.335
flat angles P-C4'-P energy: -57.407
tors. eta vs tors. theta energy: -97.266
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: 10
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -1002.354666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.354666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.309958 (E_RNA)
where:
Base-Base interactions energy: -656.738
where: short stacking energy: -271.497
Base-Backbone interact. energy: 0.797
local terms energy: -350.368710
where:
bonds (distance) C4'-P energy: -65.894
bonds (distance) P-C4' energy: -67.295
flat angles C4'-P-C4' energy: -80.907
flat angles P-C4'-P energy: -49.369
tors. eta vs tors. theta energy: -86.903
Dist. restrs. and SS energy: 3.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -960.349485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.349485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.293182 (E_RNA)
where:
Base-Base interactions energy: -627.423
where: short stacking energy: -253.241
Base-Backbone interact. energy: -2.282
local terms energy: -338.588086
where:
bonds (distance) C4'-P energy: -73.282
bonds (distance) P-C4' energy: -53.329
flat angles C4'-P-C4' energy: -76.849
flat angles P-C4'-P energy: -54.325
tors. eta vs tors. theta energy: -80.803
Dist. restrs. and SS energy: 7.944 (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: 4
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -905.574502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.574502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.127573 (E_RNA)
where:
Base-Base interactions energy: -604.420
where: short stacking energy: -255.434
Base-Backbone interact. energy: -0.614
local terms energy: -308.093684
where:
bonds (distance) C4'-P energy: -52.180
bonds (distance) P-C4' energy: -68.654
flat angles C4'-P-C4' energy: -70.288
flat angles P-C4'-P energy: -38.752
tors. eta vs tors. theta energy: -78.221
Dist. restrs. and SS energy: 7.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -842.558158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.558158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.969622 (E_RNA)
where:
Base-Base interactions energy: -534.139
where: short stacking energy: -199.113
Base-Backbone interact. energy: -2.426
local terms energy: -312.404667
where:
bonds (distance) C4'-P energy: -74.753
bonds (distance) P-C4' energy: -66.701
flat angles C4'-P-C4' energy: -70.397
flat angles P-C4'-P energy: -39.285
tors. eta vs tors. theta energy: -61.269
Dist. restrs. and SS energy: 6.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -838.225184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.225184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.541247 (E_RNA)
where:
Base-Base interactions energy: -536.254
where: short stacking energy: -210.446
Base-Backbone interact. energy: 0.960
local terms energy: -308.247312
where:
bonds (distance) C4'-P energy: -71.947
bonds (distance) P-C4' energy: -59.481
flat angles C4'-P-C4' energy: -60.812
flat angles P-C4'-P energy: -50.183
tors. eta vs tors. theta energy: -65.823
Dist. restrs. and SS energy: 5.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1298.212298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.212298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.106724 (E_RNA)
where:
Base-Base interactions energy: -868.605
where: short stacking energy: -346.443
Base-Backbone interact. energy: 0.451
local terms energy: -431.952591
where:
bonds (distance) C4'-P energy: -80.571
bonds (distance) P-C4' energy: -84.380
flat angles C4'-P-C4' energy: -91.541
flat angles P-C4'-P energy: -60.128
tors. eta vs tors. theta energy: -115.333
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1252.857639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.857639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.666676 (E_RNA)
where:
Base-Base interactions energy: -831.114
where: short stacking energy: -361.305
Base-Backbone interact. energy: -1.644
local terms energy: -421.908090
where:
bonds (distance) C4'-P energy: -82.922
bonds (distance) P-C4' energy: -69.720
flat angles C4'-P-C4' energy: -85.769
flat angles P-C4'-P energy: -59.040
tors. eta vs tors. theta energy: -124.457
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: 3, replica: 5
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -1177.390412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.390412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.821076 (E_RNA)
where:
Base-Base interactions energy: -796.352
where: short stacking energy: -323.414
Base-Backbone interact. energy: -0.173
local terms energy: -381.295893
where:
bonds (distance) C4'-P energy: -74.986
bonds (distance) P-C4' energy: -66.809
flat angles C4'-P-C4' energy: -69.031
flat angles P-C4'-P energy: -58.626
tors. eta vs tors. theta energy: -111.845
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1149.200320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.200320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.939408 (E_RNA)
where:
Base-Base interactions energy: -757.729
where: short stacking energy: -333.839
Base-Backbone interact. energy: 1.482
local terms energy: -394.692046
where:
bonds (distance) C4'-P energy: -72.508
bonds (distance) P-C4' energy: -72.753
flat angles C4'-P-C4' energy: -82.224
flat angles P-C4'-P energy: -49.763
tors. eta vs tors. theta energy: -117.444
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: 5, replica: 6
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -1065.034195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.034195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.007445 (E_RNA)
where:
Base-Base interactions energy: -698.316
where: short stacking energy: -293.636
Base-Backbone interact. energy: 0.030
local terms energy: -367.721615
where:
bonds (distance) C4'-P energy: -74.275
bonds (distance) P-C4' energy: -67.293
flat angles C4'-P-C4' energy: -75.429
flat angles P-C4'-P energy: -50.720
tors. eta vs tors. theta energy: -100.005
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: 6, replica: 3
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -981.119834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.119834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.443945 (E_RNA)
where:
Base-Base interactions energy: -655.724
where: short stacking energy: -268.200
Base-Backbone interact. energy: 0.230
local terms energy: -331.949473
where:
bonds (distance) C4'-P energy: -67.245
bonds (distance) P-C4' energy: -47.257
flat angles C4'-P-C4' energy: -82.886
flat angles P-C4'-P energy: -56.712
tors. eta vs tors. theta energy: -77.849
Dist. restrs. and SS energy: 6.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -948.451367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.451367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.443951 (E_RNA)
where:
Base-Base interactions energy: -616.843
where: short stacking energy: -262.428
Base-Backbone interact. energy: -0.188
local terms energy: -334.412800
where:
bonds (distance) C4'-P energy: -70.896
bonds (distance) P-C4' energy: -64.529
flat angles C4'-P-C4' energy: -75.703
flat angles P-C4'-P energy: -39.061
tors. eta vs tors. theta energy: -84.224
Dist. restrs. and SS energy: 2.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -895.079825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.079825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.039648 (E_RNA)
where:
Base-Base interactions energy: -562.308
where: short stacking energy: -241.203
Base-Backbone interact. energy: 2.969
local terms energy: -345.700823
where:
bonds (distance) C4'-P energy: -72.067
bonds (distance) P-C4' energy: -71.847
flat angles C4'-P-C4' energy: -65.555
flat angles P-C4'-P energy: -48.908
tors. eta vs tors. theta energy: -87.324
Dist. restrs. and SS energy: 9.960 (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: 7
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -828.754045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.754045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.272592 (E_RNA)
where:
Base-Base interactions energy: -537.765
where: short stacking energy: -208.746
Base-Backbone interact. energy: -1.290
local terms energy: -293.216876
where:
bonds (distance) C4'-P energy: -48.835
bonds (distance) P-C4' energy: -55.083
flat angles C4'-P-C4' energy: -80.040
flat angles P-C4'-P energy: -34.518
tors. eta vs tors. theta energy: -74.740
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -828.612764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.612764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.176910 (E_RNA)
where:
Base-Base interactions energy: -521.647
where: short stacking energy: -212.933
Base-Backbone interact. energy: 0.184
local terms energy: -313.714105
where:
bonds (distance) C4'-P energy: -69.509
bonds (distance) P-C4' energy: -57.932
flat angles C4'-P-C4' energy: -68.530
flat angles P-C4'-P energy: -48.090
tors. eta vs tors. theta energy: -69.654
Dist. restrs. and SS energy: 6.564 (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: 9
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1313.079838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.079838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.669690 (E_RNA)
where:
Base-Base interactions energy: -875.677
where: short stacking energy: -358.882
Base-Backbone interact. energy: -2.266
local terms energy: -435.727264
where:
bonds (distance) C4'-P energy: -82.953
bonds (distance) P-C4' energy: -80.285
flat angles C4'-P-C4' energy: -93.459
flat angles P-C4'-P energy: -59.723
tors. eta vs tors. theta energy: -119.307
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: 1
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1259.195348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.195348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.010378 (E_RNA)
where:
Base-Base interactions energy: -827.668
where: short stacking energy: -370.755
Base-Backbone interact. energy: -1.807
local terms energy: -430.535486
where:
bonds (distance) C4'-P energy: -84.667
bonds (distance) P-C4' energy: -72.770
flat angles C4'-P-C4' energy: -88.981
flat angles P-C4'-P energy: -62.976
tors. eta vs tors. theta energy: -121.141
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: 5
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1198.125523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.125523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.134344 (E_RNA)
where:
Base-Base interactions energy: -799.187
where: short stacking energy: -337.422
Base-Backbone interact. energy: 0.458
local terms energy: -400.406257
where:
bonds (distance) C4'-P energy: -74.342
bonds (distance) P-C4' energy: -73.963
flat angles C4'-P-C4' energy: -80.203
flat angles P-C4'-P energy: -59.986
tors. eta vs tors. theta energy: -111.911
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: 180
Temperature: 1.050000
Total energy: -1114.766997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.766997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.876519 (E_RNA)
where:
Base-Base interactions energy: -739.708
where: short stacking energy: -314.578
Base-Backbone interact. energy: 1.580
local terms energy: -377.748892
where:
bonds (distance) C4'-P energy: -63.140
bonds (distance) P-C4' energy: -77.102
flat angles C4'-P-C4' energy: -84.605
flat angles P-C4'-P energy: -50.854
tors. eta vs tors. theta energy: -102.047
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: 5, replica: 6
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -1061.402189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.402189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.876454 (E_RNA)
where:
Base-Base interactions energy: -695.872
where: short stacking energy: -292.591
Base-Backbone interact. energy: -1.030
local terms energy: -365.974941
where:
bonds (distance) C4'-P energy: -73.065
bonds (distance) P-C4' energy: -73.611
flat angles C4'-P-C4' energy: -77.284
flat angles P-C4'-P energy: -50.718
tors. eta vs tors. theta energy: -91.297
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: 6, replica: 3
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -974.282190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.282190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.150794 (E_RNA)
where:
Base-Base interactions energy: -642.398
where: short stacking energy: -264.725
Base-Backbone interact. energy: -3.349
local terms energy: -332.403940
where:
bonds (distance) C4'-P energy: -65.306
bonds (distance) P-C4' energy: -66.530
flat angles C4'-P-C4' energy: -73.626
flat angles P-C4'-P energy: -55.593
tors. eta vs tors. theta energy: -71.349
Dist. restrs. and SS energy: 3.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -971.945516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.945516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.666396 (E_RNA)
where:
Base-Base interactions energy: -605.952
where: short stacking energy: -251.348
Base-Backbone interact. energy: 1.327
local terms energy: -373.041890
where:
bonds (distance) C4'-P energy: -74.798
bonds (distance) P-C4' energy: -74.807
flat angles C4'-P-C4' energy: -82.318
flat angles P-C4'-P energy: -51.248
tors. eta vs tors. theta energy: -89.871
Dist. restrs. and SS energy: 5.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -903.494995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.494995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.819601 (E_RNA)
where:
Base-Base interactions energy: -595.155
where: short stacking energy: -241.276
Base-Backbone interact. energy: -1.398
local terms energy: -311.266200
where:
bonds (distance) C4'-P energy: -61.240
bonds (distance) P-C4' energy: -57.350
flat angles C4'-P-C4' energy: -71.736
flat angles P-C4'-P energy: -47.918
tors. eta vs tors. theta energy: -73.023
Dist. restrs. and SS energy: 4.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -829.073957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.073957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.565301 (E_RNA)
where:
Base-Base interactions energy: -529.203
where: short stacking energy: -221.725
Base-Backbone interact. energy: 2.094
local terms energy: -308.456181
where:
bonds (distance) C4'-P energy: -63.081
bonds (distance) P-C4' energy: -66.747
flat angles C4'-P-C4' energy: -68.142
flat angles P-C4'-P energy: -46.494
tors. eta vs tors. theta energy: -63.992
Dist. restrs. and SS energy: 6.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -828.992976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.992976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.910634 (E_RNA)
where:
Base-Base interactions energy: -537.191
where: short stacking energy: -205.608
Base-Backbone interact. energy: 2.467
local terms energy: -300.185937
where:
bonds (distance) C4'-P energy: -73.780
bonds (distance) P-C4' energy: -59.872
flat angles C4'-P-C4' energy: -64.275
flat angles P-C4'-P energy: -47.315
tors. eta vs tors. theta energy: -54.945
Dist. restrs. and SS energy: 5.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1327.211934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.211934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.682765 (E_RNA)
where:
Base-Base interactions energy: -895.125
where: short stacking energy: -371.535
Base-Backbone interact. energy: -0.839
local terms energy: -431.718938
where:
bonds (distance) C4'-P energy: -85.471
bonds (distance) P-C4' energy: -70.298
flat angles C4'-P-C4' energy: -93.605
flat angles P-C4'-P energy: -58.390
tors. eta vs tors. theta energy: -123.955
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: 2, replica: 1
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1226.537076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.537076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.372306 (E_RNA)
where:
Base-Base interactions energy: -812.904
where: short stacking energy: -335.279
Base-Backbone interact. energy: 2.541
local terms energy: -417.009317
where:
bonds (distance) C4'-P energy: -81.605
bonds (distance) P-C4' energy: -75.796
flat angles C4'-P-C4' energy: -85.883
flat angles P-C4'-P energy: -59.396
tors. eta vs tors. theta energy: -114.329
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: 3, replica: 5
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1221.199727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.199727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.401234 (E_RNA)
where:
Base-Base interactions energy: -810.665
where: short stacking energy: -338.874
Base-Backbone interact. energy: -0.574
local terms energy: -411.162016
where:
bonds (distance) C4'-P energy: -76.585
bonds (distance) P-C4' energy: -64.594
flat angles C4'-P-C4' energy: -88.233
flat angles P-C4'-P energy: -68.957
tors. eta vs tors. theta energy: -112.793
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: 4, replica: 2
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1157.505026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.505026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.490665 (E_RNA)
where:
Base-Base interactions energy: -753.686
where: short stacking energy: -321.272
Base-Backbone interact. energy: 1.450
local terms energy: -406.255074
where:
bonds (distance) C4'-P energy: -67.243
bonds (distance) P-C4' energy: -84.919
flat angles C4'-P-C4' energy: -82.999
flat angles P-C4'-P energy: -56.142
tors. eta vs tors. theta energy: -114.953
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -1054.447243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.447243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.315666 (E_RNA)
where:
Base-Base interactions energy: -691.232
where: short stacking energy: -295.636
Base-Backbone interact. energy: -1.723
local terms energy: -364.360967
where:
bonds (distance) C4'-P energy: -61.040
bonds (distance) P-C4' energy: -67.695
flat angles C4'-P-C4' energy: -86.425
flat angles P-C4'-P energy: -56.340
tors. eta vs tors. theta energy: -92.861
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -1012.805317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.805317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.795402 (E_RNA)
where:
Base-Base interactions energy: -680.160
where: short stacking energy: -294.648
Base-Backbone interact. energy: 0.259
local terms energy: -337.894521
where:
bonds (distance) C4'-P energy: -70.883
bonds (distance) P-C4' energy: -64.604
flat angles C4'-P-C4' energy: -69.140
flat angles P-C4'-P energy: -48.395
tors. eta vs tors. theta energy: -84.873
Dist. restrs. and SS energy: 4.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -961.078940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.078940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.266882 (E_RNA)
where:
Base-Base interactions energy: -624.133
where: short stacking energy: -257.561
Base-Backbone interact. energy: -2.295
local terms energy: -341.838336
where:
bonds (distance) C4'-P energy: -62.445
bonds (distance) P-C4' energy: -63.797
flat angles C4'-P-C4' energy: -83.977
flat angles P-C4'-P energy: -43.806
tors. eta vs tors. theta energy: -87.814
Dist. restrs. and SS energy: 7.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -899.806970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.806970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.510529 (E_RNA)
where:
Base-Base interactions energy: -568.667
where: short stacking energy: -235.270
Base-Backbone interact. energy: 0.896
local terms energy: -334.738731
where:
bonds (distance) C4'-P energy: -77.612
bonds (distance) P-C4' energy: -69.383
flat angles C4'-P-C4' energy: -75.050
flat angles P-C4'-P energy: -40.666
tors. eta vs tors. theta energy: -72.027
Dist. restrs. and SS energy: 2.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -852.872869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.872869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.570028 (E_RNA)
where:
Base-Base interactions energy: -553.384
where: short stacking energy: -239.984
Base-Backbone interact. energy: 0.573
local terms energy: -304.759584
where:
bonds (distance) C4'-P energy: -60.077
bonds (distance) P-C4' energy: -75.330
flat angles C4'-P-C4' energy: -59.413
flat angles P-C4'-P energy: -40.112
tors. eta vs tors. theta energy: -69.827
Dist. restrs. and SS energy: 4.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -781.366041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.366041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.070170 (E_RNA)
where:
Base-Base interactions energy: -519.275
where: short stacking energy: -189.497
Base-Backbone interact. energy: 3.698
local terms energy: -268.493020
where:
bonds (distance) C4'-P energy: -60.704
bonds (distance) P-C4' energy: -57.003
flat angles C4'-P-C4' energy: -55.573
flat angles P-C4'-P energy: -31.796
tors. eta vs tors. theta energy: -63.417
Dist. restrs. and SS energy: 2.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1313.701835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.701835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.782835 (E_RNA)
where:
Base-Base interactions energy: -888.831
where: short stacking energy: -358.983
Base-Backbone interact. energy: 1.767
local terms energy: -428.718916
where:
bonds (distance) C4'-P energy: -69.592
bonds (distance) P-C4' energy: -81.524
flat angles C4'-P-C4' energy: -92.675
flat angles P-C4'-P energy: -61.023
tors. eta vs tors. theta energy: -123.905
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1249.920147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.920147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.982339 (E_RNA)
where:
Base-Base interactions energy: -824.328
where: short stacking energy: -367.209
Base-Backbone interact. energy: -0.594
local terms energy: -426.060613
where:
bonds (distance) C4'-P energy: -72.215
bonds (distance) P-C4' energy: -75.145
flat angles C4'-P-C4' energy: -92.556
flat angles P-C4'-P energy: -60.967
tors. eta vs tors. theta energy: -125.177
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1166.520702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.520702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.412304 (E_RNA)
where:
Base-Base interactions energy: -768.476
where: short stacking energy: -307.779
Base-Backbone interact. energy: -0.474
local terms energy: -398.462505
where:
bonds (distance) C4'-P energy: -76.333
bonds (distance) P-C4' energy: -72.574
flat angles C4'-P-C4' energy: -83.854
flat angles P-C4'-P energy: -61.737
tors. eta vs tors. theta energy: -103.964
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -1178.147112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.147112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.018913 (E_RNA)
where:
Base-Base interactions energy: -787.221
where: short stacking energy: -319.656
Base-Backbone interact. energy: -1.271
local terms energy: -390.526466
where:
bonds (distance) C4'-P energy: -78.144
bonds (distance) P-C4' energy: -68.293
flat angles C4'-P-C4' energy: -82.601
flat angles P-C4'-P energy: -58.543
tors. eta vs tors. theta energy: -102.945
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: 182
Temperature: 1.100000
Total energy: -1052.995605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.995605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.214584 (E_RNA)
where:
Base-Base interactions energy: -709.246
where: short stacking energy: -306.882
Base-Backbone interact. energy: -0.168
local terms energy: -345.800255
where:
bonds (distance) C4'-P energy: -68.296
bonds (distance) P-C4' energy: -63.010
flat angles C4'-P-C4' energy: -72.326
flat angles P-C4'-P energy: -38.460
tors. eta vs tors. theta energy: -103.709
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -977.330592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.330592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.180675 (E_RNA)
where:
Base-Base interactions energy: -635.381
where: short stacking energy: -254.785
Base-Backbone interact. energy: 2.677
local terms energy: -350.476218
where:
bonds (distance) C4'-P energy: -64.241
bonds (distance) P-C4' energy: -69.455
flat angles C4'-P-C4' energy: -88.677
flat angles P-C4'-P energy: -48.489
tors. eta vs tors. theta energy: -79.614
Dist. restrs. and SS energy: 5.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -916.197810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.197810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.656517 (E_RNA)
where:
Base-Base interactions energy: -587.177
where: short stacking energy: -246.534
Base-Backbone interact. energy: 1.254
local terms energy: -333.733422
where:
bonds (distance) C4'-P energy: -62.604
bonds (distance) P-C4' energy: -77.579
flat angles C4'-P-C4' energy: -73.055
flat angles P-C4'-P energy: -50.016
tors. eta vs tors. theta energy: -70.479
Dist. restrs. and SS energy: 3.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -935.115446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.115446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.041518 (E_RNA)
where:
Base-Base interactions energy: -631.472
where: short stacking energy: -238.583
Base-Backbone interact. energy: 1.708
local terms energy: -309.277284
where:
bonds (distance) C4'-P energy: -62.824
bonds (distance) P-C4' energy: -68.908
flat angles C4'-P-C4' energy: -65.117
flat angles P-C4'-P energy: -39.231
tors. eta vs tors. theta energy: -73.198
Dist. restrs. and SS energy: 3.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -859.905019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.905019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.295970 (E_RNA)
where:
Base-Base interactions energy: -569.486
where: short stacking energy: -222.788
Base-Backbone interact. energy: 3.254
local terms energy: -300.064169
where:
bonds (distance) C4'-P energy: -58.544
bonds (distance) P-C4' energy: -73.775
flat angles C4'-P-C4' energy: -71.117
flat angles P-C4'-P energy: -30.165
tors. eta vs tors. theta energy: -66.463
Dist. restrs. and SS energy: 6.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -823.379033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.379033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.870455 (E_RNA)
where:
Base-Base interactions energy: -545.245
where: short stacking energy: -239.430
Base-Backbone interact. energy: -0.703
local terms energy: -292.922494
where:
bonds (distance) C4'-P energy: -67.724
bonds (distance) P-C4' energy: -68.916
flat angles C4'-P-C4' energy: -61.001
flat angles P-C4'-P energy: -35.247
tors. eta vs tors. theta energy: -60.035
Dist. restrs. and SS energy: 15.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1299.117702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.117702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.560641 (E_RNA)
where:
Base-Base interactions energy: -870.221
where: short stacking energy: -353.605
Base-Backbone interact. energy: 1.297
local terms energy: -431.636592
where:
bonds (distance) C4'-P energy: -76.787
bonds (distance) P-C4' energy: -84.346
flat angles C4'-P-C4' energy: -90.971
flat angles P-C4'-P energy: -63.021
tors. eta vs tors. theta energy: -116.511
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: 2, replica: 1
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1250.831277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.831277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.232321 (E_RNA)
where:
Base-Base interactions energy: -822.924
where: short stacking energy: -354.740
Base-Backbone interact. energy: -2.034
local terms energy: -427.274371
where:
bonds (distance) C4'-P energy: -78.808
bonds (distance) P-C4' energy: -76.647
flat angles C4'-P-C4' energy: -88.739
flat angles P-C4'-P energy: -58.360
tors. eta vs tors. theta energy: -124.721
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -1189.163380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.163380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.603553 (E_RNA)
where:
Base-Base interactions energy: -761.142
where: short stacking energy: -317.958
Base-Backbone interact. energy: 0.976
local terms energy: -430.437083
where:
bonds (distance) C4'-P energy: -73.601
bonds (distance) P-C4' energy: -89.264
flat angles C4'-P-C4' energy: -88.662
flat angles P-C4'-P energy: -66.000
tors. eta vs tors. theta energy: -112.911
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: 4, replica: 6
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1112.882255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.882255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.794575 (E_RNA)
where:
Base-Base interactions energy: -723.869
where: short stacking energy: -310.955
Base-Backbone interact. energy: -1.015
local terms energy: -389.910012
where:
bonds (distance) C4'-P energy: -61.529
bonds (distance) P-C4' energy: -83.192
flat angles C4'-P-C4' energy: -85.523
flat angles P-C4'-P energy: -50.983
tors. eta vs tors. theta energy: -108.683
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: 5, replica: 5
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1136.137788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.137788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.516510 (E_RNA)
where:
Base-Base interactions energy: -750.706
where: short stacking energy: -308.611
Base-Backbone interact. energy: 0.093
local terms energy: -386.903472
where:
bonds (distance) C4'-P energy: -53.850
bonds (distance) P-C4' energy: -76.829
flat angles C4'-P-C4' energy: -78.310
flat angles P-C4'-P energy: -62.374
tors. eta vs tors. theta energy: -115.541
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: 6, replica: 10
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -942.541923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.541923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.070393 (E_RNA)
where:
Base-Base interactions energy: -601.366
where: short stacking energy: -251.140
Base-Backbone interact. energy: -1.795
local terms energy: -345.909605
where:
bonds (distance) C4'-P energy: -67.167
bonds (distance) P-C4' energy: -77.125
flat angles C4'-P-C4' energy: -78.497
flat angles P-C4'-P energy: -46.043
tors. eta vs tors. theta energy: -77.079
Dist. restrs. and SS energy: 6.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -925.321288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.321288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.708110 (E_RNA)
where:
Base-Base interactions energy: -595.459
where: short stacking energy: -246.151
Base-Backbone interact. energy: 1.202
local terms energy: -338.450954
where:
bonds (distance) C4'-P energy: -71.230
bonds (distance) P-C4' energy: -72.804
flat angles C4'-P-C4' energy: -77.631
flat angles P-C4'-P energy: -48.491
tors. eta vs tors. theta energy: -68.294
Dist. restrs. and SS energy: 7.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -889.033323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.033323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.831809 (E_RNA)
where:
Base-Base interactions energy: -592.760
where: short stacking energy: -254.362
Base-Backbone interact. energy: -1.010
local terms energy: -303.062056
where:
bonds (distance) C4'-P energy: -66.129
bonds (distance) P-C4' energy: -60.300
flat angles C4'-P-C4' energy: -54.369
flat angles P-C4'-P energy: -46.174
tors. eta vs tors. theta energy: -76.090
Dist. restrs. and SS energy: 7.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -850.180415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.180415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.680484 (E_RNA)
where:
Base-Base interactions energy: -546.396
where: short stacking energy: -213.495
Base-Backbone interact. energy: -1.592
local terms energy: -310.691953
where:
bonds (distance) C4'-P energy: -69.948
bonds (distance) P-C4' energy: -69.654
flat angles C4'-P-C4' energy: -55.913
flat angles P-C4'-P energy: -54.438
tors. eta vs tors. theta energy: -60.740
Dist. restrs. and SS energy: 8.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -774.141742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.141742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.439685 (E_RNA)
where:
Base-Base interactions energy: -513.755
where: short stacking energy: -205.301
Base-Backbone interact. energy: -3.294
local terms energy: -262.390269
where:
bonds (distance) C4'-P energy: -59.634
bonds (distance) P-C4' energy: -56.933
flat angles C4'-P-C4' energy: -64.712
flat angles P-C4'-P energy: -28.788
tors. eta vs tors. theta energy: -52.323
Dist. restrs. and SS energy: 5.298 (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: 9
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1304.428744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.428744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.628008 (E_RNA)
where:
Base-Base interactions energy: -862.006
where: short stacking energy: -362.491
Base-Backbone interact. energy: -4.204
local terms energy: -440.418123
where:
bonds (distance) C4'-P energy: -83.990
bonds (distance) P-C4' energy: -75.708
flat angles C4'-P-C4' energy: -95.277
flat angles P-C4'-P energy: -65.268
tors. eta vs tors. theta energy: -120.176
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1211.869908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.869908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.733755 (E_RNA)
where:
Base-Base interactions energy: -805.338
where: short stacking energy: -356.648
Base-Backbone interact. energy: 0.738
local terms energy: -408.134351
where:
bonds (distance) C4'-P energy: -65.359
bonds (distance) P-C4' energy: -77.444
flat angles C4'-P-C4' energy: -85.691
flat angles P-C4'-P energy: -57.856
tors. eta vs tors. theta energy: -121.784
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1200.603483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.603483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.945954 (E_RNA)
where:
Base-Base interactions energy: -810.399
where: short stacking energy: -349.715
Base-Backbone interact. energy: -0.725
local terms energy: -390.822218
where:
bonds (distance) C4'-P energy: -67.614
bonds (distance) P-C4' energy: -69.650
flat angles C4'-P-C4' energy: -81.940
flat angles P-C4'-P energy: -47.809
tors. eta vs tors. theta energy: -123.809
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -1120.980091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.980091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.108243 (E_RNA)
where:
Base-Base interactions energy: -725.848
where: short stacking energy: -307.519
Base-Backbone interact. energy: -0.131
local terms energy: -396.129259
where:
bonds (distance) C4'-P energy: -72.472
bonds (distance) P-C4' energy: -78.064
flat angles C4'-P-C4' energy: -83.690
flat angles P-C4'-P energy: -59.144
tors. eta vs tors. theta energy: -102.759
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: 5, replica: 5
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1156.909871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.909871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.140102 (E_RNA)
where:
Base-Base interactions energy: -759.460
where: short stacking energy: -307.419
Base-Backbone interact. energy: 0.771
local terms energy: -400.452056
where:
bonds (distance) C4'-P energy: -78.121
bonds (distance) P-C4' energy: -77.676
flat angles C4'-P-C4' energy: -70.533
flat angles P-C4'-P energy: -69.660
tors. eta vs tors. theta energy: -104.461
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -972.463649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.463649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.955513 (E_RNA)
where:
Base-Base interactions energy: -631.288
where: short stacking energy: -261.055
Base-Backbone interact. energy: -1.177
local terms energy: -342.490428
where:
bonds (distance) C4'-P energy: -61.661
bonds (distance) P-C4' energy: -70.460
flat angles C4'-P-C4' energy: -77.452
flat angles P-C4'-P energy: -45.726
tors. eta vs tors. theta energy: -87.191
Dist. restrs. and SS energy: 2.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -913.415498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.415498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.582286 (E_RNA)
where:
Base-Base interactions energy: -586.064
where: short stacking energy: -252.975
Base-Backbone interact. energy: -1.883
local terms energy: -330.635012
where:
bonds (distance) C4'-P energy: -58.380
bonds (distance) P-C4' energy: -74.644
flat angles C4'-P-C4' energy: -78.926
flat angles P-C4'-P energy: -44.643
tors. eta vs tors. theta energy: -74.043
Dist. restrs. and SS energy: 5.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -877.122940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.122940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.241431 (E_RNA)
where:
Base-Base interactions energy: -577.074
where: short stacking energy: -234.786
Base-Backbone interact. energy: -0.536
local terms energy: -309.631655
where:
bonds (distance) C4'-P energy: -55.984
bonds (distance) P-C4' energy: -69.552
flat angles C4'-P-C4' energy: -73.562
flat angles P-C4'-P energy: -48.799
tors. eta vs tors. theta energy: -61.734
Dist. restrs. and SS energy: 10.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -872.712369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.712369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.877666 (E_RNA)
where:
Base-Base interactions energy: -575.050
where: short stacking energy: -221.000
Base-Backbone interact. energy: -1.533
local terms energy: -304.294670
where:
bonds (distance) C4'-P energy: -65.908
bonds (distance) P-C4' energy: -69.434
flat angles C4'-P-C4' energy: -56.918
flat angles P-C4'-P energy: -43.579
tors. eta vs tors. theta energy: -68.455
Dist. restrs. and SS energy: 8.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -781.897866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.897866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.659245 (E_RNA)
where:
Base-Base interactions energy: -513.165
where: short stacking energy: -199.091
Base-Backbone interact. energy: -0.971
local terms energy: -279.522726
where:
bonds (distance) C4'-P energy: -67.723
bonds (distance) P-C4' energy: -57.765
flat angles C4'-P-C4' energy: -70.674
flat angles P-C4'-P energy: -29.866
tors. eta vs tors. theta energy: -53.495
Dist. restrs. and SS energy: 11.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1300.741875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.741875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.155505 (E_RNA)
where:
Base-Base interactions energy: -875.476
where: short stacking energy: -377.742
Base-Backbone interact. energy: -1.788
local terms energy: -424.891453
where:
bonds (distance) C4'-P energy: -79.581
bonds (distance) P-C4' energy: -77.381
flat angles C4'-P-C4' energy: -78.898
flat angles P-C4'-P energy: -59.663
tors. eta vs tors. theta energy: -129.369
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: 2, replica: 1
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1236.450925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.450925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.143254 (E_RNA)
where:
Base-Base interactions energy: -810.996
where: short stacking energy: -358.372
Base-Backbone interact. energy: 0.650
local terms energy: -426.797138
where:
bonds (distance) C4'-P energy: -80.843
bonds (distance) P-C4' energy: -78.181
flat angles C4'-P-C4' energy: -92.069
flat angles P-C4'-P energy: -55.887
tors. eta vs tors. theta energy: -119.817
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -1196.180576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.180576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.418892 (E_RNA)
where:
Base-Base interactions energy: -786.081
where: short stacking energy: -336.988
Base-Backbone interact. energy: 0.180
local terms energy: -411.518199
where:
bonds (distance) C4'-P energy: -72.964
bonds (distance) P-C4' energy: -84.756
flat angles C4'-P-C4' energy: -80.578
flat angles P-C4'-P energy: -55.429
tors. eta vs tors. theta energy: -117.791
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -1170.560770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.560770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.437730 (E_RNA)
where:
Base-Base interactions energy: -767.363
where: short stacking energy: -319.745
Base-Backbone interact. energy: -0.689
local terms energy: -404.385049
where:
bonds (distance) C4'-P energy: -74.634
bonds (distance) P-C4' energy: -78.893
flat angles C4'-P-C4' energy: -76.363
flat angles P-C4'-P energy: -54.273
tors. eta vs tors. theta energy: -120.222
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: 5, replica: 6
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -1077.058109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.058109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.415519 (E_RNA)
where:
Base-Base interactions energy: -701.742
where: short stacking energy: -298.577
Base-Backbone interact. energy: -0.520
local terms energy: -376.153514
where:
bonds (distance) C4'-P energy: -77.272
bonds (distance) P-C4' energy: -66.459
flat angles C4'-P-C4' energy: -85.031
flat angles P-C4'-P energy: -46.614
tors. eta vs tors. theta energy: -100.778
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -996.602331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.602331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.774036 (E_RNA)
where:
Base-Base interactions energy: -650.201
where: short stacking energy: -286.322
Base-Backbone interact. energy: -0.820
local terms energy: -349.752760
where:
bonds (distance) C4'-P energy: -68.634
bonds (distance) P-C4' energy: -69.147
flat angles C4'-P-C4' energy: -78.717
flat angles P-C4'-P energy: -39.655
tors. eta vs tors. theta energy: -93.600
Dist. restrs. and SS energy: 4.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -944.571132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.571132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.011585 (E_RNA)
where:
Base-Base interactions energy: -614.412
where: short stacking energy: -246.867
Base-Backbone interact. energy: -0.976
local terms energy: -335.623123
where:
bonds (distance) C4'-P energy: -65.560
bonds (distance) P-C4' energy: -80.515
flat angles C4'-P-C4' energy: -73.584
flat angles P-C4'-P energy: -48.961
tors. eta vs tors. theta energy: -67.004
Dist. restrs. and SS energy: 6.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -914.976759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.976759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.385967 (E_RNA)
where:
Base-Base interactions energy: -588.783
where: short stacking energy: -226.690
Base-Backbone interact. energy: 4.699
local terms energy: -337.301369
where:
bonds (distance) C4'-P energy: -68.272
bonds (distance) P-C4' energy: -76.396
flat angles C4'-P-C4' energy: -67.541
flat angles P-C4'-P energy: -46.636
tors. eta vs tors. theta energy: -78.456
Dist. restrs. and SS energy: 6.409 (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: 185
Temperature: 1.300000
Total energy: -841.432646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.432646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.484600 (E_RNA)
where:
Base-Base interactions energy: -529.226
where: short stacking energy: -226.033
Base-Backbone interact. energy: 3.898
local terms energy: -322.156602
where:
bonds (distance) C4'-P energy: -71.954
bonds (distance) P-C4' energy: -64.861
flat angles C4'-P-C4' energy: -67.928
flat angles P-C4'-P energy: -47.420
tors. eta vs tors. theta energy: -69.994
Dist. restrs. and SS energy: 6.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -825.994300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.994300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.760323 (E_RNA)
where:
Base-Base interactions energy: -534.837
where: short stacking energy: -220.411
Base-Backbone interact. energy: -0.527
local terms energy: -297.396640
where:
bonds (distance) C4'-P energy: -60.922
bonds (distance) P-C4' energy: -60.869
flat angles C4'-P-C4' energy: -66.708
flat angles P-C4'-P energy: -43.575
tors. eta vs tors. theta energy: -65.323
Dist. restrs. and SS energy: 6.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1293.779447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.779447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.449201 (E_RNA)
where:
Base-Base interactions energy: -868.231
where: short stacking energy: -361.759
Base-Backbone interact. energy: -2.266
local terms energy: -424.951911
where:
bonds (distance) C4'-P energy: -81.652
bonds (distance) P-C4' energy: -82.811
flat angles C4'-P-C4' energy: -87.667
flat angles P-C4'-P energy: -55.720
tors. eta vs tors. theta energy: -117.101
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1242.101979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.101979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.433216 (E_RNA)
where:
Base-Base interactions energy: -805.578
where: short stacking energy: -359.085
Base-Backbone interact. energy: -1.477
local terms energy: -436.377745
where:
bonds (distance) C4'-P energy: -83.642
bonds (distance) P-C4' energy: -83.382
flat angles C4'-P-C4' energy: -89.226
flat angles P-C4'-P energy: -59.732
tors. eta vs tors. theta energy: -120.396
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1207.605051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.605051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.750067 (E_RNA)
where:
Base-Base interactions energy: -808.204
where: short stacking energy: -340.365
Base-Backbone interact. energy: 1.224
local terms energy: -402.770255
where:
bonds (distance) C4'-P energy: -73.700
bonds (distance) P-C4' energy: -74.559
flat angles C4'-P-C4' energy: -76.745
flat angles P-C4'-P energy: -53.065
tors. eta vs tors. theta energy: -124.702
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1182.205438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.205438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.386430 (E_RNA)
where:
Base-Base interactions energy: -774.177
where: short stacking energy: -338.621
Base-Backbone interact. energy: -0.720
local terms energy: -408.489007
where:
bonds (distance) C4'-P energy: -65.364
bonds (distance) P-C4' energy: -71.408
flat angles C4'-P-C4' energy: -86.550
flat angles P-C4'-P energy: -64.582
tors. eta vs tors. theta energy: -120.585
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: 6
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -1093.064935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.064935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.834533 (E_RNA)
where:
Base-Base interactions energy: -719.170
where: short stacking energy: -292.170
Base-Backbone interact. energy: -0.659
local terms energy: -375.006013
where:
bonds (distance) C4'-P energy: -76.812
bonds (distance) P-C4' energy: -67.071
flat angles C4'-P-C4' energy: -76.919
flat angles P-C4'-P energy: -54.707
tors. eta vs tors. theta energy: -99.497
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: 6, replica: 10
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -1003.487452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.487452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.456657 (E_RNA)
where:
Base-Base interactions energy: -663.631
where: short stacking energy: -265.158
Base-Backbone interact. energy: -1.726
local terms energy: -347.100080
where:
bonds (distance) C4'-P energy: -63.090
bonds (distance) P-C4' energy: -77.531
flat angles C4'-P-C4' energy: -62.127
flat angles P-C4'-P energy: -53.094
tors. eta vs tors. theta energy: -91.257
Dist. restrs. and SS energy: 8.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -948.379185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.379185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.343397 (E_RNA)
where:
Base-Base interactions energy: -626.073
where: short stacking energy: -252.850
Base-Backbone interact. energy: 0.395
local terms energy: -328.665432
where:
bonds (distance) C4'-P energy: -65.143
bonds (distance) P-C4' energy: -74.202
flat angles C4'-P-C4' energy: -65.498
flat angles P-C4'-P energy: -56.740
tors. eta vs tors. theta energy: -67.082
Dist. restrs. and SS energy: 5.964 (S_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: 186
Temperature: 1.250000
Total energy: -866.231442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.231442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.676639 (E_RNA)
where:
Base-Base interactions energy: -579.595
where: short stacking energy: -226.998
Base-Backbone interact. energy: -2.297
local terms energy: -291.784016
where:
bonds (distance) C4'-P energy: -51.370
bonds (distance) P-C4' energy: -72.783
flat angles C4'-P-C4' energy: -56.431
flat angles P-C4'-P energy: -48.909
tors. eta vs tors. theta energy: -62.290
Dist. restrs. and SS energy: 7.445 (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: 8
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -891.619662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.619662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.506749 (E_RNA)
where:
Base-Base interactions energy: -589.620
where: short stacking energy: -238.378
Base-Backbone interact. energy: -0.657
local terms energy: -307.229677
where:
bonds (distance) C4'-P energy: -53.605
bonds (distance) P-C4' energy: -67.422
flat angles C4'-P-C4' energy: -71.813
flat angles P-C4'-P energy: -46.184
tors. eta vs tors. theta energy: -68.207
Dist. restrs. and SS energy: 5.887 (S_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: 186
Temperature: 1.350000
Total energy: -837.544346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.544346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.145417 (E_RNA)
where:
Base-Base interactions energy: -543.715
where: short stacking energy: -223.017
Base-Backbone interact. energy: 1.445
local terms energy: -299.874759
where:
bonds (distance) C4'-P energy: -47.931
bonds (distance) P-C4' energy: -71.457
flat angles C4'-P-C4' energy: -63.572
flat angles P-C4'-P energy: -39.359
tors. eta vs tors. theta energy: -77.556
Dist. restrs. and SS energy: 4.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1302.344593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.344593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.405050 (E_RNA)
where:
Base-Base interactions energy: -871.321
where: short stacking energy: -356.144
Base-Backbone interact. energy: -3.218
local terms energy: -428.866074
where:
bonds (distance) C4'-P energy: -71.585
bonds (distance) P-C4' energy: -80.721
flat angles C4'-P-C4' energy: -94.692
flat angles P-C4'-P energy: -61.321
tors. eta vs tors. theta energy: -120.547
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1220.384097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.384097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.535120 (E_RNA)
where:
Base-Base interactions energy: -802.439
where: short stacking energy: -354.305
Base-Backbone interact. energy: -1.180
local terms energy: -417.916596
where:
bonds (distance) C4'-P energy: -82.488
bonds (distance) P-C4' energy: -68.387
flat angles C4'-P-C4' energy: -97.267
flat angles P-C4'-P energy: -54.631
tors. eta vs tors. theta energy: -115.144
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: 3, replica: 5
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1205.166350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.166350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.151948 (E_RNA)
where:
Base-Base interactions energy: -809.153
where: short stacking energy: -334.077
Base-Backbone interact. energy: 1.425
local terms energy: -398.423488
where:
bonds (distance) C4'-P energy: -67.851
bonds (distance) P-C4' energy: -68.926
flat angles C4'-P-C4' energy: -84.318
flat angles P-C4'-P energy: -57.323
tors. eta vs tors. theta energy: -120.005
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: 4, replica: 6
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1137.489174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.489174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.322494 (E_RNA)
where:
Base-Base interactions energy: -737.197
where: short stacking energy: -315.915
Base-Backbone interact. energy: -1.103
local terms energy: -400.022541
where:
bonds (distance) C4'-P energy: -75.484
bonds (distance) P-C4' energy: -68.001
flat angles C4'-P-C4' energy: -89.659
flat angles P-C4'-P energy: -59.946
tors. eta vs tors. theta energy: -106.932
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: 5, replica: 2
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1137.575051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.575051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.936533 (E_RNA)
where:
Base-Base interactions energy: -755.444
where: short stacking energy: -313.115
Base-Backbone interact. energy: -1.366
local terms energy: -382.126333
where:
bonds (distance) C4'-P energy: -64.736
bonds (distance) P-C4' energy: -66.177
flat angles C4'-P-C4' energy: -90.967
flat angles P-C4'-P energy: -49.069
tors. eta vs tors. theta energy: -111.177
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: 6, replica: 10
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -972.260663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.260663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.467101 (E_RNA)
where:
Base-Base interactions energy: -623.198
where: short stacking energy: -267.677
Base-Backbone interact. energy: -0.699
local terms energy: -351.569714
where:
bonds (distance) C4'-P energy: -70.056
bonds (distance) P-C4' energy: -63.221
flat angles C4'-P-C4' energy: -79.542
flat angles P-C4'-P energy: -43.501
tors. eta vs tors. theta energy: -95.249
Dist. restrs. and SS energy: 3.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -884.633042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.633042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.566903 (E_RNA)
where:
Base-Base interactions energy: -586.173
where: short stacking energy: -239.940
Base-Backbone interact. energy: 1.362
local terms energy: -302.755104
where:
bonds (distance) C4'-P energy: -62.715
bonds (distance) P-C4' energy: -61.479
flat angles C4'-P-C4' energy: -69.896
flat angles P-C4'-P energy: -30.814
tors. eta vs tors. theta energy: -77.851
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -876.419361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.419361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.953047 (E_RNA)
where:
Base-Base interactions energy: -560.574
where: short stacking energy: -237.474
Base-Backbone interact. energy: -1.390
local terms energy: -324.989273
where:
bonds (distance) C4'-P energy: -71.421
bonds (distance) P-C4' energy: -63.825
flat angles C4'-P-C4' energy: -78.307
flat angles P-C4'-P energy: -40.090
tors. eta vs tors. theta energy: -71.345
Dist. restrs. and SS energy: 10.534 (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: 3
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -859.614637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.614637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.896996 (E_RNA)
where:
Base-Base interactions energy: -562.000
where: short stacking energy: -226.809
Base-Backbone interact. energy: -0.400
local terms energy: -301.496075
where:
bonds (distance) C4'-P energy: -62.217
bonds (distance) P-C4' energy: -63.091
flat angles C4'-P-C4' energy: -70.423
flat angles P-C4'-P energy: -53.291
tors. eta vs tors. theta energy: -52.474
Dist. restrs. and SS energy: 4.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -805.211343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.211343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.724013 (E_RNA)
where:
Base-Base interactions energy: -542.959
where: short stacking energy: -216.142
Base-Backbone interact. energy: 2.213
local terms energy: -269.978158
where:
bonds (distance) C4'-P energy: -57.829
bonds (distance) P-C4' energy: -61.777
flat angles C4'-P-C4' energy: -56.639
flat angles P-C4'-P energy: -28.094
tors. eta vs tors. theta energy: -65.639
Dist. restrs. and SS energy: 5.513 (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: 188
Temperature: 0.900000
Total energy: -1350.209512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.209512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.835814 (E_RNA)
where:
Base-Base interactions energy: -904.895
where: short stacking energy: -359.243
Base-Backbone interact. energy: -2.043
local terms energy: -444.898253
where:
bonds (distance) C4'-P energy: -79.950
bonds (distance) P-C4' energy: -85.962
flat angles C4'-P-C4' energy: -91.454
flat angles P-C4'-P energy: -65.248
tors. eta vs tors. theta energy: -122.284
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1223.802409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.802409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.577365 (E_RNA)
where:
Base-Base interactions energy: -797.835
where: short stacking energy: -335.962
Base-Backbone interact. energy: -2.112
local terms energy: -424.630909
where:
bonds (distance) C4'-P energy: -80.461
bonds (distance) P-C4' energy: -71.779
flat angles C4'-P-C4' energy: -85.509
flat angles P-C4'-P energy: -64.673
tors. eta vs tors. theta energy: -122.209
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1208.794826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.794826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.908758 (E_RNA)
where:
Base-Base interactions energy: -809.588
where: short stacking energy: -351.279
Base-Backbone interact. energy: 0.015
local terms energy: -400.336328
where:
bonds (distance) C4'-P energy: -82.872
bonds (distance) P-C4' energy: -70.186
flat angles C4'-P-C4' energy: -85.486
flat angles P-C4'-P energy: -49.550
tors. eta vs tors. theta energy: -112.241
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: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -1154.866103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.866103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.109864 (E_RNA)
where:
Base-Base interactions energy: -764.543
where: short stacking energy: -325.122
Base-Backbone interact. energy: -1.107
local terms energy: -392.459920
where:
bonds (distance) C4'-P energy: -68.342
bonds (distance) P-C4' energy: -74.166
flat angles C4'-P-C4' energy: -79.967
flat angles P-C4'-P energy: -55.599
tors. eta vs tors. theta energy: -114.386
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -1093.450288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.450288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.266555 (E_RNA)
where:
Base-Base interactions energy: -712.492
where: short stacking energy: -294.540
Base-Backbone interact. energy: -1.993
local terms energy: -380.781431
where:
bonds (distance) C4'-P energy: -75.123
bonds (distance) P-C4' energy: -75.470
flat angles C4'-P-C4' energy: -78.924
flat angles P-C4'-P energy: -59.069
tors. eta vs tors. theta energy: -92.196
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -963.206097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.206097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.378560 (E_RNA)
where:
Base-Base interactions energy: -638.683
where: short stacking energy: -280.813
Base-Backbone interact. energy: -1.977
local terms energy: -327.718299
where:
bonds (distance) C4'-P energy: -59.342
bonds (distance) P-C4' energy: -73.866
flat angles C4'-P-C4' energy: -63.322
flat angles P-C4'-P energy: -49.954
tors. eta vs tors. theta energy: -81.235
Dist. restrs. and SS energy: 5.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -881.788928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.788928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.359711 (E_RNA)
where:
Base-Base interactions energy: -567.505
where: short stacking energy: -247.304
Base-Backbone interact. energy: 3.308
local terms energy: -327.162122
where:
bonds (distance) C4'-P energy: -71.283
bonds (distance) P-C4' energy: -75.439
flat angles C4'-P-C4' energy: -66.514
flat angles P-C4'-P energy: -48.987
tors. eta vs tors. theta energy: -64.940
Dist. restrs. and SS energy: 9.571 (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: 188
Temperature: 1.250000
Total energy: -913.606764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.606764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.707788 (E_RNA)
where:
Base-Base interactions energy: -606.301
where: short stacking energy: -253.035
Base-Backbone interact. energy: 3.664
local terms energy: -321.069826
where:
bonds (distance) C4'-P energy: -54.639
bonds (distance) P-C4' energy: -68.974
flat angles C4'-P-C4' energy: -63.490
flat angles P-C4'-P energy: -51.119
tors. eta vs tors. theta energy: -82.848
Dist. restrs. and SS energy: 10.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -823.567774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.567774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.603600 (E_RNA)
where:
Base-Base interactions energy: -546.535
where: short stacking energy: -227.465
Base-Backbone interact. energy: -1.222
local terms energy: -280.846294
where:
bonds (distance) C4'-P energy: -65.819
bonds (distance) P-C4' energy: -57.749
flat angles C4'-P-C4' energy: -63.580
flat angles P-C4'-P energy: -33.437
tors. eta vs tors. theta energy: -60.261
Dist. restrs. and SS energy: 5.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -830.701719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.701719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.571266 (E_RNA)
where:
Base-Base interactions energy: -545.790
where: short stacking energy: -217.255
Base-Backbone interact. energy: -0.833
local terms energy: -297.948249
where:
bonds (distance) C4'-P energy: -60.426
bonds (distance) P-C4' energy: -68.444
flat angles C4'-P-C4' energy: -68.529
flat angles P-C4'-P energy: -31.557
tors. eta vs tors. theta energy: -68.992
Dist. restrs. and SS energy: 13.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1336.652763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.652763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.651276 (E_RNA)
where:
Base-Base interactions energy: -898.173
where: short stacking energy: -370.369
Base-Backbone interact. energy: -0.716
local terms energy: -441.762106
where:
bonds (distance) C4'-P energy: -76.908
bonds (distance) P-C4' energy: -80.948
flat angles C4'-P-C4' energy: -93.523
flat angles P-C4'-P energy: -64.072
tors. eta vs tors. theta energy: -126.311
Dist. restrs. and SS energy: 3.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -1224.787342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.787342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.102266 (E_RNA)
where:
Base-Base interactions energy: -814.058
where: short stacking energy: -351.151
Base-Backbone interact. energy: -1.298
local terms energy: -410.746590
where:
bonds (distance) C4'-P energy: -66.209
bonds (distance) P-C4' energy: -83.882
flat angles C4'-P-C4' energy: -84.941
flat angles P-C4'-P energy: -61.877
tors. eta vs tors. theta energy: -113.839
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: 3, replica: 5
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1221.046197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.046197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.244503 (E_RNA)
where:
Base-Base interactions energy: -802.393
where: short stacking energy: -345.721
Base-Backbone interact. energy: -0.291
local terms energy: -421.560262
where:
bonds (distance) C4'-P energy: -69.156
bonds (distance) P-C4' energy: -81.305
flat angles C4'-P-C4' energy: -92.271
flat angles P-C4'-P energy: -56.667
tors. eta vs tors. theta energy: -122.161
Dist. restrs. and SS energy: 3.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1135.622619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.622619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.740963 (E_RNA)
where:
Base-Base interactions energy: -751.271
where: short stacking energy: -312.175
Base-Backbone interact. energy: 1.550
local terms energy: -387.020865
where:
bonds (distance) C4'-P energy: -63.570
bonds (distance) P-C4' energy: -71.506
flat angles C4'-P-C4' energy: -81.317
flat angles P-C4'-P energy: -60.972
tors. eta vs tors. theta energy: -109.656
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -1108.788290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.788290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.821255 (E_RNA)
where:
Base-Base interactions energy: -724.476
where: short stacking energy: -293.322
Base-Backbone interact. energy: -1.445
local terms energy: -383.899834
where:
bonds (distance) C4'-P energy: -79.345
bonds (distance) P-C4' energy: -72.949
flat angles C4'-P-C4' energy: -80.707
flat angles P-C4'-P energy: -49.143
tors. eta vs tors. theta energy: -101.757
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: 4
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -942.248222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.248222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.741436 (E_RNA)
where:
Base-Base interactions energy: -599.648
where: short stacking energy: -250.728
Base-Backbone interact. energy: -0.957
local terms energy: -344.136516
where:
bonds (distance) C4'-P energy: -56.529
bonds (distance) P-C4' energy: -80.319
flat angles C4'-P-C4' energy: -84.283
flat angles P-C4'-P energy: -42.515
tors. eta vs tors. theta energy: -80.490
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: 7, replica: 10
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -945.797717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.797717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.954049 (E_RNA)
where:
Base-Base interactions energy: -611.287
where: short stacking energy: -267.349
Base-Backbone interact. energy: 1.610
local terms energy: -339.276912
where:
bonds (distance) C4'-P energy: -55.160
bonds (distance) P-C4' energy: -76.159
flat angles C4'-P-C4' energy: -78.502
flat angles P-C4'-P energy: -43.094
tors. eta vs tors. theta energy: -86.362
Dist. restrs. and SS energy: 3.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -892.067902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.067902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.740227 (E_RNA)
where:
Base-Base interactions energy: -583.029
where: short stacking energy: -250.853
Base-Backbone interact. energy: -0.542
local terms energy: -316.169432
where:
bonds (distance) C4'-P energy: -60.404
bonds (distance) P-C4' energy: -64.157
flat angles C4'-P-C4' energy: -75.211
flat angles P-C4'-P energy: -42.913
tors. eta vs tors. theta energy: -73.485
Dist. restrs. and SS energy: 7.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -819.193066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.193066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.984485 (E_RNA)
where:
Base-Base interactions energy: -517.494
where: short stacking energy: -211.090
Base-Backbone interact. energy: 1.843
local terms energy: -311.333753
where:
bonds (distance) C4'-P energy: -74.778
bonds (distance) P-C4' energy: -69.105
flat angles C4'-P-C4' energy: -60.120
flat angles P-C4'-P energy: -40.873
tors. eta vs tors. theta energy: -66.457
Dist. restrs. and SS energy: 7.791 (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: 189
Temperature: 1.350000
Total energy: -844.123095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.123095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.005522 (E_RNA)
where:
Base-Base interactions energy: -572.451
where: short stacking energy: -236.138
Base-Backbone interact. energy: -0.789
local terms energy: -276.765141
where:
bonds (distance) C4'-P energy: -60.791
bonds (distance) P-C4' energy: -47.740
flat angles C4'-P-C4' energy: -73.741
flat angles P-C4'-P energy: -28.782
tors. eta vs tors. theta energy: -65.711
Dist. restrs. and SS energy: 5.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1322.072237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.072237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.535194 (E_RNA)
where:
Base-Base interactions energy: -887.902
where: short stacking energy: -361.136
Base-Backbone interact. energy: -0.149
local terms energy: -435.484408
where:
bonds (distance) C4'-P energy: -77.156
bonds (distance) P-C4' energy: -85.135
flat angles C4'-P-C4' energy: -89.647
flat angles P-C4'-P energy: -57.192
tors. eta vs tors. theta energy: -126.355
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: 2, replica: 1
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1227.830721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.830721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.797243 (E_RNA)
where:
Base-Base interactions energy: -808.076
where: short stacking energy: -347.075
Base-Backbone interact. energy: -0.361
local terms energy: -421.360337
where:
bonds (distance) C4'-P energy: -68.779
bonds (distance) P-C4' energy: -81.645
flat angles C4'-P-C4' energy: -87.229
flat angles P-C4'-P energy: -59.549
tors. eta vs tors. theta energy: -124.159
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1213.780227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.780227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.247014 (E_RNA)
where:
Base-Base interactions energy: -808.702
where: short stacking energy: -348.181
Base-Backbone interact. energy: 0.230
local terms energy: -406.774877
where:
bonds (distance) C4'-P energy: -69.408
bonds (distance) P-C4' energy: -73.283
flat angles C4'-P-C4' energy: -85.929
flat angles P-C4'-P energy: -52.801
tors. eta vs tors. theta energy: -125.354
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: 4, replica: 6
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1169.616104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.616104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.928604 (E_RNA)
where:
Base-Base interactions energy: -775.051
where: short stacking energy: -342.896
Base-Backbone interact. energy: 0.094
local terms energy: -395.971650
where:
bonds (distance) C4'-P energy: -76.274
bonds (distance) P-C4' energy: -75.935
flat angles C4'-P-C4' energy: -77.058
flat angles P-C4'-P energy: -58.395
tors. eta vs tors. theta energy: -108.311
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: 5, replica: 2
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -1077.834971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.834971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.459938 (E_RNA)
where:
Base-Base interactions energy: -721.924
where: short stacking energy: -295.128
Base-Backbone interact. energy: -0.194
local terms energy: -357.341984
where:
bonds (distance) C4'-P energy: -75.085
bonds (distance) P-C4' energy: -71.794
flat angles C4'-P-C4' energy: -72.730
flat angles P-C4'-P energy: -44.917
tors. eta vs tors. theta energy: -92.816
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -958.353141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.353141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.699416 (E_RNA)
where:
Base-Base interactions energy: -615.349
where: short stacking energy: -238.282
Base-Backbone interact. energy: -1.872
local terms energy: -345.479038
where:
bonds (distance) C4'-P energy: -76.934
bonds (distance) P-C4' energy: -58.363
flat angles C4'-P-C4' energy: -88.071
flat angles P-C4'-P energy: -45.209
tors. eta vs tors. theta energy: -76.902
Dist. restrs. and SS energy: 4.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -943.668096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.668096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.035811 (E_RNA)
where:
Base-Base interactions energy: -611.035
where: short stacking energy: -246.764
Base-Backbone interact. energy: -0.863
local terms energy: -338.137543
where:
bonds (distance) C4'-P energy: -75.059
bonds (distance) P-C4' energy: -66.860
flat angles C4'-P-C4' energy: -69.164
flat angles P-C4'-P energy: -48.740
tors. eta vs tors. theta energy: -78.315
Dist. restrs. and SS energy: 6.368 (S_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: 190
Temperature: 1.250000
Total energy: -895.084342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.084342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.593366 (E_RNA)
where:
Base-Base interactions energy: -594.886
where: short stacking energy: -232.059
Base-Backbone interact. energy: -0.471
local terms energy: -304.236109
where:
bonds (distance) C4'-P energy: -71.470
bonds (distance) P-C4' energy: -58.544
flat angles C4'-P-C4' energy: -67.983
flat angles P-C4'-P energy: -38.381
tors. eta vs tors. theta energy: -67.859
Dist. restrs. and SS energy: 4.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -819.958580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.958580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.659531 (E_RNA)
where:
Base-Base interactions energy: -545.021
where: short stacking energy: -212.945
Base-Backbone interact. energy: 0.585
local terms energy: -281.224114
where:
bonds (distance) C4'-P energy: -62.208
bonds (distance) P-C4' energy: -65.057
flat angles C4'-P-C4' energy: -64.158
flat angles P-C4'-P energy: -35.309
tors. eta vs tors. theta energy: -54.492
Dist. restrs. and SS energy: 5.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -811.582469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.582469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.148285 (E_RNA)
where:
Base-Base interactions energy: -514.365
where: short stacking energy: -191.078
Base-Backbone interact. energy: 0.792
local terms energy: -304.575183
where:
bonds (distance) C4'-P energy: -66.835
bonds (distance) P-C4' energy: -64.289
flat angles C4'-P-C4' energy: -77.228
flat angles P-C4'-P energy: -37.474
tors. eta vs tors. theta energy: -58.750
Dist. restrs. and SS energy: 6.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1330.385460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.385460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.773207 (E_RNA)
where:
Base-Base interactions energy: -886.322
where: short stacking energy: -357.229
Base-Backbone interact. energy: -6.848
local terms energy: -438.603203
where:
bonds (distance) C4'-P energy: -78.899
bonds (distance) P-C4' energy: -74.235
flat angles C4'-P-C4' energy: -95.205
flat angles P-C4'-P energy: -69.222
tors. eta vs tors. theta energy: -121.042
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: 2, replica: 5
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1271.589928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.589928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.793677 (E_RNA)
where:
Base-Base interactions energy: -833.616
where: short stacking energy: -354.011
Base-Backbone interact. energy: 0.306
local terms energy: -439.483654
where:
bonds (distance) C4'-P energy: -75.998
bonds (distance) P-C4' energy: -82.997
flat angles C4'-P-C4' energy: -89.022
flat angles P-C4'-P energy: -63.318
tors. eta vs tors. theta energy: -128.148
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: 3, replica: 1
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1194.363509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.363509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.698791 (E_RNA)
where:
Base-Base interactions energy: -797.958
where: short stacking energy: -338.557
Base-Backbone interact. energy: 1.067
local terms energy: -398.807310
where:
bonds (distance) C4'-P energy: -71.221
bonds (distance) P-C4' energy: -58.658
flat angles C4'-P-C4' energy: -91.974
flat angles P-C4'-P energy: -68.796
tors. eta vs tors. theta energy: -108.159
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1165.361468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.361468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.472451 (E_RNA)
where:
Base-Base interactions energy: -767.139
where: short stacking energy: -344.551
Base-Backbone interact. energy: -1.123
local terms energy: -398.211066
where:
bonds (distance) C4'-P energy: -72.777
bonds (distance) P-C4' energy: -73.028
flat angles C4'-P-C4' energy: -85.636
flat angles P-C4'-P energy: -53.326
tors. eta vs tors. theta energy: -113.444
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: 5, replica: 2
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1096.754136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.754136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.020980 (E_RNA)
where:
Base-Base interactions energy: -707.554
where: short stacking energy: -299.101
Base-Backbone interact. energy: 1.780
local terms energy: -392.247387
where:
bonds (distance) C4'-P energy: -77.845
bonds (distance) P-C4' energy: -77.121
flat angles C4'-P-C4' energy: -85.739
flat angles P-C4'-P energy: -51.111
tors. eta vs tors. theta energy: -100.432
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -958.230611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.230611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.274846 (E_RNA)
where:
Base-Base interactions energy: -618.589
where: short stacking energy: -249.550
Base-Backbone interact. energy: 0.956
local terms energy: -345.642424
where:
bonds (distance) C4'-P energy: -76.754
bonds (distance) P-C4' energy: -63.544
flat angles C4'-P-C4' energy: -73.894
flat angles P-C4'-P energy: -53.008
tors. eta vs tors. theta energy: -78.442
Dist. restrs. and SS energy: 5.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -924.690288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.690288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.654602 (E_RNA)
where:
Base-Base interactions energy: -588.738
where: short stacking energy: -251.242
Base-Backbone interact. energy: -1.203
local terms energy: -338.713600
where:
bonds (distance) C4'-P energy: -69.621
bonds (distance) P-C4' energy: -71.050
flat angles C4'-P-C4' energy: -78.249
flat angles P-C4'-P energy: -40.862
tors. eta vs tors. theta energy: -78.932
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: 8, replica: 7
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -872.041078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.041078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.202093 (E_RNA)
where:
Base-Base interactions energy: -574.266
where: short stacking energy: -238.667
Base-Backbone interact. energy: -1.594
local terms energy: -302.342371
where:
bonds (distance) C4'-P energy: -62.270
bonds (distance) P-C4' energy: -50.941
flat angles C4'-P-C4' energy: -65.678
flat angles P-C4'-P energy: -48.882
tors. eta vs tors. theta energy: -74.571
Dist. restrs. and SS energy: 6.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -849.439711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.439711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.592771 (E_RNA)
where:
Base-Base interactions energy: -536.686
where: short stacking energy: -223.820
Base-Backbone interact. energy: -0.769
local terms energy: -318.138577
where:
bonds (distance) C4'-P energy: -61.230
bonds (distance) P-C4' energy: -63.641
flat angles C4'-P-C4' energy: -74.115
flat angles P-C4'-P energy: -47.480
tors. eta vs tors. theta energy: -71.674
Dist. restrs. and SS energy: 6.153 (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: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -802.151276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.151276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.202036 (E_RNA)
where:
Base-Base interactions energy: -539.590
where: short stacking energy: -206.359
Base-Backbone interact. energy: -0.976
local terms energy: -268.635426
where:
bonds (distance) C4'-P energy: -70.114
bonds (distance) P-C4' energy: -51.398
flat angles C4'-P-C4' energy: -62.065
flat angles P-C4'-P energy: -31.280
tors. eta vs tors. theta energy: -53.779
Dist. restrs. and SS energy: 7.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1344.473704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.473704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.409611 (E_RNA)
where:
Base-Base interactions energy: -911.502
where: short stacking energy: -364.993
Base-Backbone interact. energy: -0.503
local terms energy: -433.404229
where:
bonds (distance) C4'-P energy: -80.694
bonds (distance) P-C4' energy: -78.074
flat angles C4'-P-C4' energy: -90.447
flat angles P-C4'-P energy: -61.952
tors. eta vs tors. theta energy: -122.238
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: 2, replica: 5
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1258.887293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.887293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.974444 (E_RNA)
where:
Base-Base interactions energy: -835.963
where: short stacking energy: -350.859
Base-Backbone interact. energy: -1.005
local terms energy: -423.006419
where:
bonds (distance) C4'-P energy: -78.876
bonds (distance) P-C4' energy: -77.200
flat angles C4'-P-C4' energy: -89.348
flat angles P-C4'-P energy: -61.964
tors. eta vs tors. theta energy: -115.618
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: 3, replica: 1
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1187.947473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.947473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.442517 (E_RNA)
where:
Base-Base interactions energy: -781.492
where: short stacking energy: -332.524
Base-Backbone interact. energy: -0.729
local terms energy: -409.221347
where:
bonds (distance) C4'-P energy: -72.940
bonds (distance) P-C4' energy: -78.865
flat angles C4'-P-C4' energy: -81.941
flat angles P-C4'-P energy: -59.753
tors. eta vs tors. theta energy: -115.722
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1150.781936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.781936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.746512 (E_RNA)
where:
Base-Base interactions energy: -752.416
where: short stacking energy: -306.283
Base-Backbone interact. energy: 0.869
local terms energy: -400.199347
where:
bonds (distance) C4'-P energy: -72.051
bonds (distance) P-C4' energy: -75.816
flat angles C4'-P-C4' energy: -79.663
flat angles P-C4'-P energy: -58.883
tors. eta vs tors. theta energy: -113.787
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: 5, replica: 2
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -1109.024604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.024604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.181087 (E_RNA)
where:
Base-Base interactions energy: -752.345
where: short stacking energy: -311.953
Base-Backbone interact. energy: 7.401
local terms energy: -369.237005
where:
bonds (distance) C4'-P energy: -73.117
bonds (distance) P-C4' energy: -63.487
flat angles C4'-P-C4' energy: -77.874
flat angles P-C4'-P energy: -49.143
tors. eta vs tors. theta energy: -105.616
Dist. restrs. and SS energy: 5.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -950.443199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.443199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.329351 (E_RNA)
where:
Base-Base interactions energy: -624.955
where: short stacking energy: -271.175
Base-Backbone interact. energy: 2.517
local terms energy: -336.891787
where:
bonds (distance) C4'-P energy: -58.451
bonds (distance) P-C4' energy: -62.104
flat angles C4'-P-C4' energy: -72.723
flat angles P-C4'-P energy: -56.316
tors. eta vs tors. theta energy: -87.298
Dist. restrs. and SS energy: 8.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -937.668389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.668389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.952490 (E_RNA)
where:
Base-Base interactions energy: -594.652
where: short stacking energy: -257.687
Base-Backbone interact. energy: -1.710
local terms energy: -346.590838
where:
bonds (distance) C4'-P energy: -57.807
bonds (distance) P-C4' energy: -81.402
flat angles C4'-P-C4' energy: -77.613
flat angles P-C4'-P energy: -51.697
tors. eta vs tors. theta energy: -78.072
Dist. restrs. and SS energy: 5.284 (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: 7
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -913.225157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.225157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.927704 (E_RNA)
where:
Base-Base interactions energy: -581.904
where: short stacking energy: -257.075
Base-Backbone interact. energy: -1.511
local terms energy: -333.513142
where:
bonds (distance) C4'-P energy: -72.211
bonds (distance) P-C4' energy: -68.915
flat angles C4'-P-C4' energy: -69.208
flat angles P-C4'-P energy: -49.232
tors. eta vs tors. theta energy: -73.948
Dist. restrs. and SS energy: 3.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -830.011804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.011804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.796841 (E_RNA)
where:
Base-Base interactions energy: -542.171
where: short stacking energy: -219.424
Base-Backbone interact. energy: 1.744
local terms energy: -300.369823
where:
bonds (distance) C4'-P energy: -67.055
bonds (distance) P-C4' energy: -61.414
flat angles C4'-P-C4' energy: -69.497
flat angles P-C4'-P energy: -39.324
tors. eta vs tors. theta energy: -63.079
Dist. restrs. and SS energy: 10.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -807.853292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.853292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.500032 (E_RNA)
where:
Base-Base interactions energy: -528.324
where: short stacking energy: -207.759
Base-Backbone interact. energy: -2.408
local terms energy: -282.767792
where:
bonds (distance) C4'-P energy: -63.664
bonds (distance) P-C4' energy: -49.764
flat angles C4'-P-C4' energy: -72.169
flat angles P-C4'-P energy: -32.882
tors. eta vs tors. theta energy: -64.288
Dist. restrs. and SS energy: 5.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1327.106067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.106067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.623339 (E_RNA)
where:
Base-Base interactions energy: -905.267
where: short stacking energy: -371.301
Base-Backbone interact. energy: -2.181
local terms energy: -421.175617
where:
bonds (distance) C4'-P energy: -76.459
bonds (distance) P-C4' energy: -80.059
flat angles C4'-P-C4' energy: -87.277
flat angles P-C4'-P energy: -60.532
tors. eta vs tors. theta energy: -116.848
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1245.116680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.116680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.137488 (E_RNA)
where:
Base-Base interactions energy: -841.390
where: short stacking energy: -360.963
Base-Backbone interact. energy: -0.304
local terms energy: -405.444097
where:
bonds (distance) C4'-P energy: -67.062
bonds (distance) P-C4' energy: -70.047
flat angles C4'-P-C4' energy: -85.115
flat angles P-C4'-P energy: -58.078
tors. eta vs tors. theta energy: -125.142
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: 3, replica: 1
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1209.716955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.716955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.785130 (E_RNA)
where:
Base-Base interactions energy: -772.278
where: short stacking energy: -353.934
Base-Backbone interact. energy: -0.946
local terms energy: -439.561385
where:
bonds (distance) C4'-P energy: -83.872
bonds (distance) P-C4' energy: -79.672
flat angles C4'-P-C4' energy: -87.862
flat angles P-C4'-P energy: -59.579
tors. eta vs tors. theta energy: -128.577
Dist. restrs. and SS energy: 3.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1175.093485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.093485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.356798 (E_RNA)
where:
Base-Base interactions energy: -768.748
where: short stacking energy: -341.187
Base-Backbone interact. energy: -1.211
local terms energy: -410.397630
where:
bonds (distance) C4'-P energy: -76.045
bonds (distance) P-C4' energy: -80.033
flat angles C4'-P-C4' energy: -82.579
flat angles P-C4'-P energy: -58.524
tors. eta vs tors. theta energy: -113.217
Dist. restrs. and SS energy: 5.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -1153.555497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.555497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.480184 (E_RNA)
where:
Base-Base interactions energy: -759.222
where: short stacking energy: -326.921
Base-Backbone interact. energy: -0.285
local terms energy: -394.973013
where:
bonds (distance) C4'-P energy: -76.566
bonds (distance) P-C4' energy: -65.055
flat angles C4'-P-C4' energy: -83.543
flat angles P-C4'-P energy: -53.622
tors. eta vs tors. theta energy: -116.188
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -955.309596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.309596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.530395 (E_RNA)
where:
Base-Base interactions energy: -618.321
where: short stacking energy: -255.343
Base-Backbone interact. energy: 1.006
local terms energy: -349.215348
where:
bonds (distance) C4'-P energy: -68.993
bonds (distance) P-C4' energy: -67.267
flat angles C4'-P-C4' energy: -78.031
flat angles P-C4'-P energy: -52.874
tors. eta vs tors. theta energy: -82.051
Dist. restrs. and SS energy: 11.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -901.495966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.495966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.393294 (E_RNA)
where:
Base-Base interactions energy: -578.765
where: short stacking energy: -229.650
Base-Backbone interact. energy: -1.045
local terms energy: -325.583516
where:
bonds (distance) C4'-P energy: -62.668
bonds (distance) P-C4' energy: -66.887
flat angles C4'-P-C4' energy: -67.199
flat angles P-C4'-P energy: -49.909
tors. eta vs tors. theta energy: -78.920
Dist. restrs. and SS energy: 3.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -925.460319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.460319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.865254 (E_RNA)
where:
Base-Base interactions energy: -591.593
where: short stacking energy: -213.988
Base-Backbone interact. energy: -0.397
local terms energy: -338.874615
where:
bonds (distance) C4'-P energy: -68.428
bonds (distance) P-C4' energy: -71.568
flat angles C4'-P-C4' energy: -75.070
flat angles P-C4'-P energy: -52.191
tors. eta vs tors. theta energy: -71.618
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -814.114319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.114319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.173240 (E_RNA)
where:
Base-Base interactions energy: -518.297
where: short stacking energy: -224.679
Base-Backbone interact. energy: 2.879
local terms energy: -307.755328
where:
bonds (distance) C4'-P energy: -71.356
bonds (distance) P-C4' energy: -70.033
flat angles C4'-P-C4' energy: -65.166
flat angles P-C4'-P energy: -34.607
tors. eta vs tors. theta energy: -66.593
Dist. restrs. and SS energy: 9.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -817.358161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.358161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.794816 (E_RNA)
where:
Base-Base interactions energy: -533.499
where: short stacking energy: -202.578
Base-Backbone interact. energy: 1.989
local terms energy: -292.285513
where:
bonds (distance) C4'-P energy: -55.703
bonds (distance) P-C4' energy: -71.678
flat angles C4'-P-C4' energy: -64.256
flat angles P-C4'-P energy: -45.618
tors. eta vs tors. theta energy: -55.031
Dist. restrs. and SS energy: 6.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1317.125753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.125753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.390165 (E_RNA)
where:
Base-Base interactions energy: -879.399
where: short stacking energy: -351.370
Base-Backbone interact. energy: -2.229
local terms energy: -436.762284
where:
bonds (distance) C4'-P energy: -91.676
bonds (distance) P-C4' energy: -75.498
flat angles C4'-P-C4' energy: -85.237
flat angles P-C4'-P energy: -62.027
tors. eta vs tors. theta energy: -122.325
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1294.486812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.486812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.129301 (E_RNA)
where:
Base-Base interactions energy: -845.552
where: short stacking energy: -359.078
Base-Backbone interact. energy: -0.168
local terms energy: -451.409199
where:
bonds (distance) C4'-P energy: -88.767
bonds (distance) P-C4' energy: -77.169
flat angles C4'-P-C4' energy: -92.629
flat angles P-C4'-P energy: -62.497
tors. eta vs tors. theta energy: -130.347
Dist. restrs. and SS energy: 2.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1183.926289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.926289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.188113 (E_RNA)
where:
Base-Base interactions energy: -808.587
where: short stacking energy: -336.872
Base-Backbone interact. energy: -0.430
local terms energy: -376.171601
where:
bonds (distance) C4'-P energy: -58.675
bonds (distance) P-C4' energy: -69.771
flat angles C4'-P-C4' energy: -85.088
flat angles P-C4'-P energy: -52.488
tors. eta vs tors. theta energy: -110.150
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1121.481012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.481012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.004999 (E_RNA)
where:
Base-Base interactions energy: -746.882
where: short stacking energy: -310.516
Base-Backbone interact. energy: -1.941
local terms energy: -380.181690
where:
bonds (distance) C4'-P energy: -73.726
bonds (distance) P-C4' energy: -69.112
flat angles C4'-P-C4' energy: -80.017
flat angles P-C4'-P energy: -54.123
tors. eta vs tors. theta energy: -103.204
Dist. restrs. and SS energy: 7.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -1137.506198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.506198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.488096 (E_RNA)
where:
Base-Base interactions energy: -754.720
where: short stacking energy: -323.434
Base-Backbone interact. energy: -1.585
local terms energy: -382.183199
where:
bonds (distance) C4'-P energy: -59.771
bonds (distance) P-C4' energy: -69.168
flat angles C4'-P-C4' energy: -88.845
flat angles P-C4'-P energy: -52.721
tors. eta vs tors. theta energy: -111.678
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -968.669833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.669833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.166509 (E_RNA)
where:
Base-Base interactions energy: -630.105
where: short stacking energy: -272.166
Base-Backbone interact. energy: -1.666
local terms energy: -343.395257
where:
bonds (distance) C4'-P energy: -70.066
bonds (distance) P-C4' energy: -73.090
flat angles C4'-P-C4' energy: -73.309
flat angles P-C4'-P energy: -45.496
tors. eta vs tors. theta energy: -81.435
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -951.896587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.896587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.651524 (E_RNA)
where:
Base-Base interactions energy: -645.273
where: short stacking energy: -262.554
Base-Backbone interact. energy: -0.309
local terms energy: -311.069525
where:
bonds (distance) C4'-P energy: -53.786
bonds (distance) P-C4' energy: -61.282
flat angles C4'-P-C4' energy: -71.151
flat angles P-C4'-P energy: -37.048
tors. eta vs tors. theta energy: -87.802
Dist. restrs. and SS energy: 4.755 (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: 10
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -898.366109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.366109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.868649 (E_RNA)
where:
Base-Base interactions energy: -571.295
where: short stacking energy: -231.803
Base-Backbone interact. energy: -0.054
local terms energy: -331.520372
where:
bonds (distance) C4'-P energy: -73.827
bonds (distance) P-C4' energy: -60.422
flat angles C4'-P-C4' energy: -72.759
flat angles P-C4'-P energy: -46.488
tors. eta vs tors. theta energy: -78.025
Dist. restrs. and SS energy: 4.503 (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: 8
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -805.475736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.475736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.532400 (E_RNA)
where:
Base-Base interactions energy: -509.607
where: short stacking energy: -198.333
Base-Backbone interact. energy: -0.852
local terms energy: -306.074004
where:
bonds (distance) C4'-P energy: -70.657
bonds (distance) P-C4' energy: -58.442
flat angles C4'-P-C4' energy: -69.960
flat angles P-C4'-P energy: -44.343
tors. eta vs tors. theta energy: -62.672
Dist. restrs. and SS energy: 11.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -813.041683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.041683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.012798 (E_RNA)
where:
Base-Base interactions energy: -535.706
where: short stacking energy: -207.659
Base-Backbone interact. energy: 1.111
local terms energy: -285.418178
where:
bonds (distance) C4'-P energy: -55.444
bonds (distance) P-C4' energy: -59.335
flat angles C4'-P-C4' energy: -74.348
flat angles P-C4'-P energy: -30.513
tors. eta vs tors. theta energy: -65.777
Dist. restrs. and SS energy: 6.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1298.584945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.584945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.749102 (E_RNA)
where:
Base-Base interactions energy: -868.233
where: short stacking energy: -332.563
Base-Backbone interact. energy: -3.162
local terms energy: -429.354034
where:
bonds (distance) C4'-P energy: -77.915
bonds (distance) P-C4' energy: -80.795
flat angles C4'-P-C4' energy: -90.614
flat angles P-C4'-P energy: -59.342
tors. eta vs tors. theta energy: -120.689
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: 2, replica: 5
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1279.168520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.168520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.933317 (E_RNA)
where:
Base-Base interactions energy: -846.497
where: short stacking energy: -355.114
Base-Backbone interact. energy: -0.084
local terms energy: -433.352105
where:
bonds (distance) C4'-P energy: -80.293
bonds (distance) P-C4' energy: -81.275
flat angles C4'-P-C4' energy: -82.366
flat angles P-C4'-P energy: -61.444
tors. eta vs tors. theta energy: -127.974
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -1179.207138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.207138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.319421 (E_RNA)
where:
Base-Base interactions energy: -786.693
where: short stacking energy: -335.349
Base-Backbone interact. energy: -0.984
local terms energy: -392.642595
where:
bonds (distance) C4'-P energy: -74.199
bonds (distance) P-C4' energy: -64.456
flat angles C4'-P-C4' energy: -86.294
flat angles P-C4'-P energy: -54.884
tors. eta vs tors. theta energy: -112.810
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: 6
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1182.278862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.278862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.724121 (E_RNA)
where:
Base-Base interactions energy: -786.524
where: short stacking energy: -338.197
Base-Backbone interact. energy: -0.200
local terms energy: -399.000251
where:
bonds (distance) C4'-P energy: -66.704
bonds (distance) P-C4' energy: -66.094
flat angles C4'-P-C4' energy: -85.791
flat angles P-C4'-P energy: -60.026
tors. eta vs tors. theta energy: -120.385
Dist. restrs. and SS energy: 3.445 (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: 195
Temperature: 1.100000
Total energy: -1124.203548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.203548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.731307 (E_RNA)
where:
Base-Base interactions energy: -754.484
where: short stacking energy: -304.276
Base-Backbone interact. energy: 1.245
local terms energy: -375.491902
where:
bonds (distance) C4'-P energy: -50.306
bonds (distance) P-C4' energy: -75.191
flat angles C4'-P-C4' energy: -86.850
flat angles P-C4'-P energy: -54.837
tors. eta vs tors. theta energy: -108.307
Dist. restrs. and SS energy: 4.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -986.794071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.794071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.918691 (E_RNA)
where:
Base-Base interactions energy: -626.578
where: short stacking energy: -262.916
Base-Backbone interact. energy: -0.707
local terms energy: -366.634024
where:
bonds (distance) C4'-P energy: -73.353
bonds (distance) P-C4' energy: -72.709
flat angles C4'-P-C4' energy: -79.998
flat angles P-C4'-P energy: -55.860
tors. eta vs tors. theta energy: -84.714
Dist. restrs. and SS energy: 7.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -956.421139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.421139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.187194 (E_RNA)
where:
Base-Base interactions energy: -641.696
where: short stacking energy: -256.113
Base-Backbone interact. energy: 4.740
local terms energy: -327.230619
where:
bonds (distance) C4'-P energy: -70.287
bonds (distance) P-C4' energy: -70.096
flat angles C4'-P-C4' energy: -66.103
flat angles P-C4'-P energy: -44.607
tors. eta vs tors. theta energy: -76.137
Dist. restrs. and SS energy: 7.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -877.460899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.460899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.430259 (E_RNA)
where:
Base-Base interactions energy: -581.800
where: short stacking energy: -233.019
Base-Backbone interact. energy: 0.251
local terms energy: -302.881356
where:
bonds (distance) C4'-P energy: -52.375
bonds (distance) P-C4' energy: -63.478
flat angles C4'-P-C4' energy: -71.818
flat angles P-C4'-P energy: -42.808
tors. eta vs tors. theta energy: -72.402
Dist. restrs. and SS energy: 6.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -845.421655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.421655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.958797 (E_RNA)
where:
Base-Base interactions energy: -531.144
where: short stacking energy: -222.892
Base-Backbone interact. energy: -1.897
local terms energy: -320.917341
where:
bonds (distance) C4'-P energy: -66.886
bonds (distance) P-C4' energy: -67.772
flat angles C4'-P-C4' energy: -68.943
flat angles P-C4'-P energy: -43.217
tors. eta vs tors. theta energy: -74.099
Dist. restrs. and SS energy: 8.537 (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: 3
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -796.098283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.098283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.524719 (E_RNA)
where:
Base-Base interactions energy: -520.717
where: short stacking energy: -203.950
Base-Backbone interact. energy: -1.765
local terms energy: -285.043178
where:
bonds (distance) C4'-P energy: -49.191
bonds (distance) P-C4' energy: -77.076
flat angles C4'-P-C4' energy: -62.952
flat angles P-C4'-P energy: -32.727
tors. eta vs tors. theta energy: -63.096
Dist. restrs. and SS energy: 11.426 (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: 196
Temperature: 0.900000
Total energy: -1313.247818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.247818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.510562 (E_RNA)
where:
Base-Base interactions energy: -877.338
where: short stacking energy: -364.464
Base-Backbone interact. energy: -0.768
local terms energy: -436.403759
where:
bonds (distance) C4'-P energy: -84.489
bonds (distance) P-C4' energy: -78.037
flat angles C4'-P-C4' energy: -87.076
flat angles P-C4'-P energy: -59.502
tors. eta vs tors. theta energy: -127.299
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1271.771924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.771924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.253490 (E_RNA)
where:
Base-Base interactions energy: -844.708
where: short stacking energy: -366.565
Base-Backbone interact. energy: -2.327
local terms energy: -427.218256
where:
bonds (distance) C4'-P energy: -78.186
bonds (distance) P-C4' energy: -77.901
flat angles C4'-P-C4' energy: -90.304
flat angles P-C4'-P energy: -47.774
tors. eta vs tors. theta energy: -133.054
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1181.052425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.052425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.713471 (E_RNA)
where:
Base-Base interactions energy: -769.930
where: short stacking energy: -323.672
Base-Backbone interact. energy: -1.163
local terms energy: -411.620567
where:
bonds (distance) C4'-P energy: -72.437
bonds (distance) P-C4' energy: -78.395
flat angles C4'-P-C4' energy: -89.593
flat angles P-C4'-P energy: -56.034
tors. eta vs tors. theta energy: -115.162
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1191.612065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.612065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.917171 (E_RNA)
where:
Base-Base interactions energy: -778.948
where: short stacking energy: -339.155
Base-Backbone interact. energy: -0.691
local terms energy: -413.277915
where:
bonds (distance) C4'-P energy: -73.001
bonds (distance) P-C4' energy: -78.101
flat angles C4'-P-C4' energy: -89.207
flat angles P-C4'-P energy: -56.221
tors. eta vs tors. theta energy: -116.748
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: 5, replica: 2
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1115.675528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.675528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.293533 (E_RNA)
where:
Base-Base interactions energy: -730.796
where: short stacking energy: -297.101
Base-Backbone interact. energy: 2.729
local terms energy: -393.226754
where:
bonds (distance) C4'-P energy: -79.421
bonds (distance) P-C4' energy: -81.595
flat angles C4'-P-C4' energy: -77.993
flat angles P-C4'-P energy: -50.966
tors. eta vs tors. theta energy: -103.252
Dist. restrs. and SS energy: 5.618 (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: 7
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -976.096837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.096837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.767239 (E_RNA)
where:
Base-Base interactions energy: -641.249
where: short stacking energy: -262.527
Base-Backbone interact. energy: -0.611
local terms energy: -342.907544
where:
bonds (distance) C4'-P energy: -56.393
bonds (distance) P-C4' energy: -72.083
flat angles C4'-P-C4' energy: -69.239
flat angles P-C4'-P energy: -56.531
tors. eta vs tors. theta energy: -88.663
Dist. restrs. and SS energy: 8.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -937.647312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.647312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.583996 (E_RNA)
where:
Base-Base interactions energy: -610.875
where: short stacking energy: -261.859
Base-Backbone interact. energy: 0.104
local terms energy: -332.812490
where:
bonds (distance) C4'-P energy: -72.166
bonds (distance) P-C4' energy: -73.555
flat angles C4'-P-C4' energy: -74.376
flat angles P-C4'-P energy: -39.347
tors. eta vs tors. theta energy: -73.369
Dist. restrs. and SS energy: 5.937 (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: 10
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -927.293885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.293885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.455412 (E_RNA)
where:
Base-Base interactions energy: -619.506
where: short stacking energy: -254.329
Base-Backbone interact. energy: 0.031
local terms energy: -312.980104
where:
bonds (distance) C4'-P energy: -50.054
bonds (distance) P-C4' energy: -65.809
flat angles C4'-P-C4' energy: -84.614
flat angles P-C4'-P energy: -41.071
tors. eta vs tors. theta energy: -71.433
Dist. restrs. and SS energy: 5.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -832.111835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.111835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.609699 (E_RNA)
where:
Base-Base interactions energy: -551.483
where: short stacking energy: -218.195
Base-Backbone interact. energy: 0.420
local terms energy: -296.546842
where:
bonds (distance) C4'-P energy: -69.110
bonds (distance) P-C4' energy: -60.634
flat angles C4'-P-C4' energy: -55.504
flat angles P-C4'-P energy: -43.594
tors. eta vs tors. theta energy: -67.705
Dist. restrs. and SS energy: 15.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -790.060991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.060991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.327649 (E_RNA)
where:
Base-Base interactions energy: -509.633
where: short stacking energy: -210.922
Base-Backbone interact. energy: -0.859
local terms energy: -287.835075
where:
bonds (distance) C4'-P energy: -60.055
bonds (distance) P-C4' energy: -56.368
flat angles C4'-P-C4' energy: -72.707
flat angles P-C4'-P energy: -43.843
tors. eta vs tors. theta energy: -54.861
Dist. restrs. and SS energy: 8.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1321.161172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.161172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.310802 (E_RNA)
where:
Base-Base interactions energy: -896.002
where: short stacking energy: -378.054
Base-Backbone interact. energy: -0.868
local terms energy: -426.441311
where:
bonds (distance) C4'-P energy: -72.034
bonds (distance) P-C4' energy: -73.855
flat angles C4'-P-C4' energy: -88.392
flat angles P-C4'-P energy: -67.467
tors. eta vs tors. theta energy: -124.693
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -1273.607952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.607952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.790578 (E_RNA)
where:
Base-Base interactions energy: -833.622
where: short stacking energy: -355.778
Base-Backbone interact. energy: -0.232
local terms energy: -440.935676
where:
bonds (distance) C4'-P energy: -77.018
bonds (distance) P-C4' energy: -76.442
flat angles C4'-P-C4' energy: -92.658
flat angles P-C4'-P energy: -66.044
tors. eta vs tors. theta energy: -128.773
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1204.166006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.166006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.863946 (E_RNA)
where:
Base-Base interactions energy: -792.546
where: short stacking energy: -332.991
Base-Backbone interact. energy: -1.379
local terms energy: -412.939124
where:
bonds (distance) C4'-P energy: -72.033
bonds (distance) P-C4' energy: -76.239
flat angles C4'-P-C4' energy: -83.471
flat angles P-C4'-P energy: -53.519
tors. eta vs tors. theta energy: -127.677
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1181.824577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.824577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.153179 (E_RNA)
where:
Base-Base interactions energy: -768.499
where: short stacking energy: -329.763
Base-Backbone interact. energy: 2.277
local terms energy: -416.931234
where:
bonds (distance) C4'-P energy: -78.526
bonds (distance) P-C4' energy: -72.717
flat angles C4'-P-C4' energy: -85.846
flat angles P-C4'-P energy: -62.366
tors. eta vs tors. theta energy: -117.477
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1097.958056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.958056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.431179 (E_RNA)
where:
Base-Base interactions energy: -722.892
where: short stacking energy: -289.018
Base-Backbone interact. energy: 0.525
local terms energy: -381.063852
where:
bonds (distance) C4'-P energy: -68.432
bonds (distance) P-C4' energy: -78.722
flat angles C4'-P-C4' energy: -76.140
flat angles P-C4'-P energy: -54.379
tors. eta vs tors. theta energy: -103.390
Dist. restrs. and SS energy: 5.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -1025.144924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.144924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.116477 (E_RNA)
where:
Base-Base interactions energy: -662.565
where: short stacking energy: -260.331
Base-Backbone interact. energy: -0.617
local terms energy: -370.933818
where:
bonds (distance) C4'-P energy: -64.936
bonds (distance) P-C4' energy: -81.338
flat angles C4'-P-C4' energy: -73.376
flat angles P-C4'-P energy: -57.389
tors. eta vs tors. theta energy: -93.895
Dist. restrs. and SS energy: 8.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -910.569291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.569291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.314175 (E_RNA)
where:
Base-Base interactions energy: -582.269
where: short stacking energy: -258.629
Base-Backbone interact. energy: -1.381
local terms energy: -334.664888
where:
bonds (distance) C4'-P energy: -65.778
bonds (distance) P-C4' energy: -83.871
flat angles C4'-P-C4' energy: -64.412
flat angles P-C4'-P energy: -39.738
tors. eta vs tors. theta energy: -80.866
Dist. restrs. and SS energy: 7.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -904.568864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.568864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.837603 (E_RNA)
where:
Base-Base interactions energy: -587.486
where: short stacking energy: -242.938
Base-Backbone interact. energy: -0.571
local terms energy: -318.780144
where:
bonds (distance) C4'-P energy: -68.550
bonds (distance) P-C4' energy: -66.036
flat angles C4'-P-C4' energy: -61.216
flat angles P-C4'-P energy: -52.548
tors. eta vs tors. theta energy: -70.430
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -808.378991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.378991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.944966 (E_RNA)
where:
Base-Base interactions energy: -521.625
where: short stacking energy: -205.517
Base-Backbone interact. energy: -2.960
local terms energy: -291.359503
where:
bonds (distance) C4'-P energy: -48.902
bonds (distance) P-C4' energy: -67.492
flat angles C4'-P-C4' energy: -68.408
flat angles P-C4'-P energy: -48.477
tors. eta vs tors. theta energy: -58.080
Dist. restrs. and SS energy: 7.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -816.297396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.297396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.752029 (E_RNA)
where:
Base-Base interactions energy: -515.231
where: short stacking energy: -211.850
Base-Backbone interact. energy: -1.735
local terms energy: -305.785853
where:
bonds (distance) C4'-P energy: -74.534
bonds (distance) P-C4' energy: -54.868
flat angles C4'-P-C4' energy: -77.189
flat angles P-C4'-P energy: -37.601
tors. eta vs tors. theta energy: -61.593
Dist. restrs. and SS energy: 6.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1324.003740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.003740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.578574 (E_RNA)
where:
Base-Base interactions energy: -885.374
where: short stacking energy: -371.193
Base-Backbone interact. energy: -0.937
local terms energy: -438.267026
where:
bonds (distance) C4'-P energy: -83.616
bonds (distance) P-C4' energy: -73.833
flat angles C4'-P-C4' energy: -87.971
flat angles P-C4'-P energy: -70.875
tors. eta vs tors. theta energy: -121.972
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1293.295969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.295969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.771895 (E_RNA)
where:
Base-Base interactions energy: -843.037
where: short stacking energy: -349.975
Base-Backbone interact. energy: -0.073
local terms energy: -451.662680
where:
bonds (distance) C4'-P energy: -82.602
bonds (distance) P-C4' energy: -80.605
flat angles C4'-P-C4' energy: -90.191
flat angles P-C4'-P energy: -63.758
tors. eta vs tors. theta energy: -134.507
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: 3, replica: 6
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1185.126745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.126745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.878205 (E_RNA)
where:
Base-Base interactions energy: -792.064
where: short stacking energy: -324.616
Base-Backbone interact. energy: -0.283
local terms energy: -394.531742
where:
bonds (distance) C4'-P energy: -66.595
bonds (distance) P-C4' energy: -73.480
flat angles C4'-P-C4' energy: -92.082
flat angles P-C4'-P energy: -45.155
tors. eta vs tors. theta energy: -117.221
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1149.314361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.314361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.672141 (E_RNA)
where:
Base-Base interactions energy: -757.755
where: short stacking energy: -334.772
Base-Backbone interact. energy: -1.138
local terms energy: -392.778882
where:
bonds (distance) C4'-P energy: -59.731
bonds (distance) P-C4' energy: -71.586
flat angles C4'-P-C4' energy: -82.139
flat angles P-C4'-P energy: -66.447
tors. eta vs tors. theta energy: -112.877
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -1093.529056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.529056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.417556 (E_RNA)
where:
Base-Base interactions energy: -717.437
where: short stacking energy: -290.594
Base-Backbone interact. energy: 0.204
local terms energy: -381.185216
where:
bonds (distance) C4'-P energy: -76.112
bonds (distance) P-C4' energy: -70.490
flat angles C4'-P-C4' energy: -85.467
flat angles P-C4'-P energy: -50.495
tors. eta vs tors. theta energy: -98.621
Dist. restrs. and SS energy: 4.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -1034.902859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.902859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.431542 (E_RNA)
where:
Base-Base interactions energy: -669.217
where: short stacking energy: -259.096
Base-Backbone interact. energy: -0.400
local terms energy: -372.814639
where:
bonds (distance) C4'-P energy: -72.020
bonds (distance) P-C4' energy: -81.151
flat angles C4'-P-C4' energy: -78.405
flat angles P-C4'-P energy: -53.067
tors. eta vs tors. theta energy: -88.171
Dist. restrs. and SS energy: 7.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -913.918422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.918422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.204595 (E_RNA)
where:
Base-Base interactions energy: -587.964
where: short stacking energy: -241.695
Base-Backbone interact. energy: 2.521
local terms energy: -332.761764
where:
bonds (distance) C4'-P energy: -57.106
bonds (distance) P-C4' energy: -70.999
flat angles C4'-P-C4' energy: -75.255
flat angles P-C4'-P energy: -47.893
tors. eta vs tors. theta energy: -81.508
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -881.406339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.406339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.756771 (E_RNA)
where:
Base-Base interactions energy: -567.083
where: short stacking energy: -220.570
Base-Backbone interact. energy: -0.481
local terms energy: -318.193140
where:
bonds (distance) C4'-P energy: -52.218
bonds (distance) P-C4' energy: -72.006
flat angles C4'-P-C4' energy: -74.296
flat angles P-C4'-P energy: -48.990
tors. eta vs tors. theta energy: -70.684
Dist. restrs. and SS energy: 4.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -816.422714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.422714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.093524 (E_RNA)
where:
Base-Base interactions energy: -571.443
where: short stacking energy: -229.072
Base-Backbone interact. energy: 5.395
local terms energy: -260.046039
where:
bonds (distance) C4'-P energy: -54.780
bonds (distance) P-C4' energy: -63.376
flat angles C4'-P-C4' energy: -66.733
flat angles P-C4'-P energy: -27.113
tors. eta vs tors. theta energy: -48.044
Dist. restrs. and SS energy: 9.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -830.582522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.582522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.405130 (E_RNA)
where:
Base-Base interactions energy: -542.963
where: short stacking energy: -207.452
Base-Backbone interact. energy: 0.979
local terms energy: -295.420700
where:
bonds (distance) C4'-P energy: -60.743
bonds (distance) P-C4' energy: -65.564
flat angles C4'-P-C4' energy: -63.722
flat angles P-C4'-P energy: -40.730
tors. eta vs tors. theta energy: -64.660
Dist. restrs. and SS energy: 6.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1314.573831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.573831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.972680 (E_RNA)
where:
Base-Base interactions energy: -869.930
where: short stacking energy: -347.259
Base-Backbone interact. energy: 1.071
local terms energy: -450.114243
where:
bonds (distance) C4'-P energy: -80.352
bonds (distance) P-C4' energy: -81.492
flat angles C4'-P-C4' energy: -93.579
flat angles P-C4'-P energy: -69.421
tors. eta vs tors. theta energy: -125.270
Dist. restrs. and SS energy: 4.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1290.906928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.906928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.971345 (E_RNA)
where:
Base-Base interactions energy: -853.561
where: short stacking energy: -385.560
Base-Backbone interact. energy: -0.064
local terms energy: -439.347003
where:
bonds (distance) C4'-P energy: -67.641
bonds (distance) P-C4' energy: -78.760
flat angles C4'-P-C4' energy: -89.890
flat angles P-C4'-P energy: -65.967
tors. eta vs tors. theta energy: -137.088
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1204.152923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.152923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.374880 (E_RNA)
where:
Base-Base interactions energy: -814.716
where: short stacking energy: -355.730
Base-Backbone interact. energy: 1.019
local terms energy: -391.677872
where:
bonds (distance) C4'-P energy: -65.269
bonds (distance) P-C4' energy: -79.902
flat angles C4'-P-C4' energy: -80.863
flat angles P-C4'-P energy: -51.119
tors. eta vs tors. theta energy: -114.524
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1178.462942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.462942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.960524 (E_RNA)
where:
Base-Base interactions energy: -777.745
where: short stacking energy: -318.211
Base-Backbone interact. energy: -0.330
local terms energy: -403.885956
where:
bonds (distance) C4'-P energy: -67.322
bonds (distance) P-C4' energy: -82.246
flat angles C4'-P-C4' energy: -78.759
flat angles P-C4'-P energy: -56.737
tors. eta vs tors. theta energy: -118.822
Dist. restrs. and SS energy: 3.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -1074.902016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.902016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.111125 (E_RNA)
where:
Base-Base interactions energy: -716.679
where: short stacking energy: -262.530
Base-Backbone interact. energy: -2.323
local terms energy: -360.109426
where:
bonds (distance) C4'-P energy: -53.507
bonds (distance) P-C4' energy: -70.001
flat angles C4'-P-C4' energy: -86.545
flat angles P-C4'-P energy: -63.111
tors. eta vs tors. theta energy: -86.946
Dist. restrs. and SS energy: 4.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -1118.856873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.856873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.500132 (E_RNA)
where:
Base-Base interactions energy: -751.078
where: short stacking energy: -298.923
Base-Backbone interact. energy: -0.528
local terms energy: -378.893377
where:
bonds (distance) C4'-P energy: -77.017
bonds (distance) P-C4' energy: -63.663
flat angles C4'-P-C4' energy: -83.389
flat angles P-C4'-P energy: -51.106
tors. eta vs tors. theta energy: -103.718
Dist. restrs. and SS energy: 11.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -922.247143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.247143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.755892 (E_RNA)
where:
Base-Base interactions energy: -601.965
where: short stacking energy: -242.412
Base-Backbone interact. energy: -0.339
local terms energy: -327.452013
where:
bonds (distance) C4'-P energy: -67.800
bonds (distance) P-C4' energy: -61.171
flat angles C4'-P-C4' energy: -76.590
flat angles P-C4'-P energy: -45.169
tors. eta vs tors. theta energy: -76.722
Dist. restrs. and SS energy: 7.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -864.779445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.779445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.045890 (E_RNA)
where:
Base-Base interactions energy: -578.090
where: short stacking energy: -225.630
Base-Backbone interact. energy: -1.580
local terms energy: -297.376083
where:
bonds (distance) C4'-P energy: -59.707
bonds (distance) P-C4' energy: -57.345
flat angles C4'-P-C4' energy: -70.895
flat angles P-C4'-P energy: -35.332
tors. eta vs tors. theta energy: -74.097
Dist. restrs. and SS energy: 12.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -826.529551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.529551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.619653 (E_RNA)
where:
Base-Base interactions energy: -544.890
where: short stacking energy: -207.796
Base-Backbone interact. energy: -0.121
local terms energy: -287.608838
where:
bonds (distance) C4'-P energy: -78.303
bonds (distance) P-C4' energy: -53.399
flat angles C4'-P-C4' energy: -71.024
flat angles P-C4'-P energy: -31.110
tors. eta vs tors. theta energy: -53.772
Dist. restrs. and SS energy: 6.090 (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: 8
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -824.506982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.506982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.676837 (E_RNA)
where:
Base-Base interactions energy: -539.626
where: short stacking energy: -211.173
Base-Backbone interact. energy: -1.463
local terms energy: -291.586908
where:
bonds (distance) C4'-P energy: -58.602
bonds (distance) P-C4' energy: -59.864
flat angles C4'-P-C4' energy: -68.695
flat angles P-C4'-P energy: -47.467
tors. eta vs tors. theta energy: -56.958
Dist. restrs. and SS energy: 8.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1304.401315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.401315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.886348 (E_RNA)
where:
Base-Base interactions energy: -866.433
where: short stacking energy: -383.302
Base-Backbone interact. energy: -0.063
local terms energy: -438.389887
where:
bonds (distance) C4'-P energy: -69.971
bonds (distance) P-C4' energy: -80.117
flat angles C4'-P-C4' energy: -87.945
flat angles P-C4'-P energy: -65.219
tors. eta vs tors. theta energy: -135.139
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: 200
Temperature: 0.950000
Total energy: -1265.425436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.425436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.249356 (E_RNA)
where:
Base-Base interactions energy: -851.082
where: short stacking energy: -351.270
Base-Backbone interact. energy: -1.708
local terms energy: -415.458945
where:
bonds (distance) C4'-P energy: -71.312
bonds (distance) P-C4' energy: -74.889
flat angles C4'-P-C4' energy: -92.447
flat angles P-C4'-P energy: -59.749
tors. eta vs tors. theta energy: -117.062
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1173.686518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.686518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.920084 (E_RNA)
where:
Base-Base interactions energy: -776.994
where: short stacking energy: -331.765
Base-Backbone interact. energy: -0.497
local terms energy: -398.428366
where:
bonds (distance) C4'-P energy: -54.246
bonds (distance) P-C4' energy: -89.556
flat angles C4'-P-C4' energy: -81.310
flat angles P-C4'-P energy: -55.221
tors. eta vs tors. theta energy: -118.096
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -1161.948271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.948271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.875329 (E_RNA)
where:
Base-Base interactions energy: -766.156
where: short stacking energy: -328.614
Base-Backbone interact. energy: -2.012
local terms energy: -395.707304
where:
bonds (distance) C4'-P energy: -65.628
bonds (distance) P-C4' energy: -76.357
flat angles C4'-P-C4' energy: -83.356
flat angles P-C4'-P energy: -57.498
tors. eta vs tors. theta energy: -112.868
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1135.427717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.427717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.449559 (E_RNA)
where:
Base-Base interactions energy: -767.322
where: short stacking energy: -309.487
Base-Backbone interact. energy: -0.700
local terms energy: -375.427226
where:
bonds (distance) C4'-P energy: -59.365
bonds (distance) P-C4' energy: -76.001
flat angles C4'-P-C4' energy: -79.598
flat angles P-C4'-P energy: -55.671
tors. eta vs tors. theta energy: -104.792
Dist. restrs. and SS energy: 8.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -1031.184428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.184428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.070075 (E_RNA)
where:
Base-Base interactions energy: -660.806
where: short stacking energy: -259.865
Base-Backbone interact. energy: -0.790
local terms energy: -375.473991
where:
bonds (distance) C4'-P energy: -74.824
bonds (distance) P-C4' energy: -72.021
flat angles C4'-P-C4' energy: -80.190
flat angles P-C4'-P energy: -60.671
tors. eta vs tors. theta energy: -87.768
Dist. restrs. and SS energy: 5.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -917.753800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.753800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.371860 (E_RNA)
where:
Base-Base interactions energy: -600.203
where: short stacking energy: -243.265
Base-Backbone interact. energy: -1.657
local terms energy: -320.511999
where:
bonds (distance) C4'-P energy: -59.930
bonds (distance) P-C4' energy: -75.232
flat angles C4'-P-C4' energy: -70.886
flat angles P-C4'-P energy: -34.898
tors. eta vs tors. theta energy: -79.566
Dist. restrs. and SS energy: 4.618 (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: 4
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -865.831026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.831026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.768948 (E_RNA)
where:
Base-Base interactions energy: -552.333
where: short stacking energy: -222.979
Base-Backbone interact. energy: -0.453
local terms energy: -317.982620
where:
bonds (distance) C4'-P energy: -61.852
bonds (distance) P-C4' energy: -64.066
flat angles C4'-P-C4' energy: -77.398
flat angles P-C4'-P energy: -54.622
tors. eta vs tors. theta energy: -60.045
Dist. restrs. and SS energy: 4.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -844.168509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.168509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.082261 (E_RNA)
where:
Base-Base interactions energy: -544.704
where: short stacking energy: -217.870
Base-Backbone interact. energy: -0.255
local terms energy: -307.124033
where:
bonds (distance) C4'-P energy: -62.290
bonds (distance) P-C4' energy: -54.066
flat angles C4'-P-C4' energy: -78.620
flat angles P-C4'-P energy: -50.657
tors. eta vs tors. theta energy: -61.491
Dist. restrs. and SS energy: 7.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -801.766316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.766316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.040680 (E_RNA)
where:
Base-Base interactions energy: -509.386
where: short stacking energy: -200.910
Base-Backbone interact. energy: -0.991
local terms energy: -306.664083
where:
bonds (distance) C4'-P energy: -57.255
bonds (distance) P-C4' energy: -69.307
flat angles C4'-P-C4' energy: -76.694
flat angles P-C4'-P energy: -45.533
tors. eta vs tors. theta energy: -57.876
Dist. restrs. and SS energy: 15.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1292.466018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.466018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.919364 (E_RNA)
where:
Base-Base interactions energy: -855.685
where: short stacking energy: -364.220
Base-Backbone interact. energy: -0.187
local terms energy: -438.047381
where:
bonds (distance) C4'-P energy: -76.662
bonds (distance) P-C4' energy: -84.501
flat angles C4'-P-C4' energy: -90.620
flat angles P-C4'-P energy: -61.028
tors. eta vs tors. theta energy: -125.237
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: 2, replica: 9
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1270.924575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.924575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.283701 (E_RNA)
where:
Base-Base interactions energy: -848.716
where: short stacking energy: -356.903
Base-Backbone interact. energy: -2.468
local terms energy: -421.100088
where:
bonds (distance) C4'-P energy: -77.367
bonds (distance) P-C4' energy: -73.506
flat angles C4'-P-C4' energy: -92.132
flat angles P-C4'-P energy: -56.844
tors. eta vs tors. theta energy: -121.251
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1197.890606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.890606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.860552 (E_RNA)
where:
Base-Base interactions energy: -802.229
where: short stacking energy: -339.640
Base-Backbone interact. energy: -0.549
local terms energy: -398.083424
where:
bonds (distance) C4'-P energy: -74.951
bonds (distance) P-C4' energy: -79.739
flat angles C4'-P-C4' energy: -78.962
flat angles P-C4'-P energy: -54.453
tors. eta vs tors. theta energy: -109.979
Dist. restrs. and SS energy: 2.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1212.655454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.655454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.829825 (E_RNA)
where:
Base-Base interactions energy: -797.788
where: short stacking energy: -332.368
Base-Backbone interact. energy: 0.425
local terms energy: -417.466368
where:
bonds (distance) C4'-P energy: -63.910
bonds (distance) P-C4' energy: -82.795
flat angles C4'-P-C4' energy: -89.677
flat angles P-C4'-P energy: -56.705
tors. eta vs tors. theta energy: -124.378
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -1068.859616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.859616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.272678 (E_RNA)
where:
Base-Base interactions energy: -706.366
where: short stacking energy: -295.461
Base-Backbone interact. energy: 0.278
local terms energy: -375.184379
where:
bonds (distance) C4'-P energy: -65.183
bonds (distance) P-C4' energy: -78.389
flat angles C4'-P-C4' energy: -76.759
flat angles P-C4'-P energy: -61.479
tors. eta vs tors. theta energy: -93.374
Dist. restrs. and SS energy: 12.413 (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: 2
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -1039.646057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.646057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.142601 (E_RNA)
where:
Base-Base interactions energy: -670.467
where: short stacking energy: -269.484
Base-Backbone interact. energy: 3.041
local terms energy: -378.717043
where:
bonds (distance) C4'-P energy: -78.114
bonds (distance) P-C4' energy: -74.252
flat angles C4'-P-C4' energy: -76.627
flat angles P-C4'-P energy: -56.521
tors. eta vs tors. theta energy: -93.204
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -952.946122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.946122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.071725 (E_RNA)
where:
Base-Base interactions energy: -615.702
where: short stacking energy: -248.041
Base-Backbone interact. energy: -1.560
local terms energy: -344.809057
where:
bonds (distance) C4'-P energy: -70.125
bonds (distance) P-C4' energy: -81.198
flat angles C4'-P-C4' energy: -77.935
flat angles P-C4'-P energy: -43.597
tors. eta vs tors. theta energy: -71.953
Dist. restrs. and SS energy: 9.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -883.655461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.655461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.545837 (E_RNA)
where:
Base-Base interactions energy: -553.508
where: short stacking energy: -216.986
Base-Backbone interact. energy: 0.930
local terms energy: -339.968113
where:
bonds (distance) C4'-P energy: -63.751
bonds (distance) P-C4' energy: -73.265
flat angles C4'-P-C4' energy: -65.705
flat angles P-C4'-P energy: -57.856
tors. eta vs tors. theta energy: -79.391
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: 9, replica: 4
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -809.560437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.560437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.675550 (E_RNA)
where:
Base-Base interactions energy: -543.920
where: short stacking energy: -220.813
Base-Backbone interact. energy: 6.240
local terms energy: -283.995214
where:
bonds (distance) C4'-P energy: -54.410
bonds (distance) P-C4' energy: -70.057
flat angles C4'-P-C4' energy: -71.716
flat angles P-C4'-P energy: -35.634
tors. eta vs tors. theta energy: -52.179
Dist. restrs. and SS energy: 12.115 (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: 3
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -780.488805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.488805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.950121 (E_RNA)
where:
Base-Base interactions energy: -490.094
where: short stacking energy: -177.682
Base-Backbone interact. energy: 1.078
local terms energy: -298.934278
where:
bonds (distance) C4'-P energy: -62.370
bonds (distance) P-C4' energy: -71.359
flat angles C4'-P-C4' energy: -65.914
flat angles P-C4'-P energy: -43.714
tors. eta vs tors. theta energy: -55.577
Dist. restrs. and SS energy: 7.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1311.773386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.773386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.572842 (E_RNA)
where:
Base-Base interactions energy: -866.772
where: short stacking energy: -374.588
Base-Backbone interact. energy: -0.511
local terms energy: -445.289543
where:
bonds (distance) C4'-P energy: -73.682
bonds (distance) P-C4' energy: -80.626
flat angles C4'-P-C4' energy: -92.098
flat angles P-C4'-P energy: -61.832
tors. eta vs tors. theta energy: -137.051
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1298.036511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.036511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.505412 (E_RNA)
where:
Base-Base interactions energy: -889.042
where: short stacking energy: -355.443
Base-Backbone interact. energy: -2.137
local terms energy: -407.326956
where:
bonds (distance) C4'-P energy: -73.152
bonds (distance) P-C4' energy: -62.182
flat angles C4'-P-C4' energy: -92.580
flat angles P-C4'-P energy: -66.370
tors. eta vs tors. theta energy: -113.043
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: 6
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1208.283176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.283176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.355827 (E_RNA)
where:
Base-Base interactions energy: -788.231
where: short stacking energy: -341.905
Base-Backbone interact. energy: 0.380
local terms energy: -421.505049
where:
bonds (distance) C4'-P energy: -77.633
bonds (distance) P-C4' energy: -82.433
flat angles C4'-P-C4' energy: -93.030
flat angles P-C4'-P energy: -48.961
tors. eta vs tors. theta energy: -119.448
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1194.948358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.948358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.600227 (E_RNA)
where:
Base-Base interactions energy: -786.192
where: short stacking energy: -332.545
Base-Backbone interact. energy: 3.373
local terms energy: -414.781038
where:
bonds (distance) C4'-P energy: -75.533
bonds (distance) P-C4' energy: -81.563
flat angles C4'-P-C4' energy: -79.861
flat angles P-C4'-P energy: -68.210
tors. eta vs tors. theta energy: -109.614
Dist. restrs. and SS energy: 2.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1122.270293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.270293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.654288 (E_RNA)
where:
Base-Base interactions energy: -734.517
where: short stacking energy: -300.538
Base-Backbone interact. energy: 0.047
local terms energy: -396.184369
where:
bonds (distance) C4'-P energy: -77.857
bonds (distance) P-C4' energy: -72.355
flat angles C4'-P-C4' energy: -83.019
flat angles P-C4'-P energy: -60.001
tors. eta vs tors. theta energy: -102.953
Dist. restrs. and SS energy: 8.384 (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: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -1020.189840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.189840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.425642 (E_RNA)
where:
Base-Base interactions energy: -669.692
where: short stacking energy: -281.334
Base-Backbone interact. energy: -1.171
local terms energy: -354.563184
where:
bonds (distance) C4'-P energy: -67.356
bonds (distance) P-C4' energy: -63.757
flat angles C4'-P-C4' energy: -73.440
flat angles P-C4'-P energy: -59.906
tors. eta vs tors. theta energy: -90.104
Dist. restrs. and SS energy: 5.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -948.491439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.491439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.424443 (E_RNA)
where:
Base-Base interactions energy: -642.562
where: short stacking energy: -247.791
Base-Backbone interact. energy: -1.460
local terms energy: -314.402907
where:
bonds (distance) C4'-P energy: -67.092
bonds (distance) P-C4' energy: -62.509
flat angles C4'-P-C4' energy: -72.864
flat angles P-C4'-P energy: -42.881
tors. eta vs tors. theta energy: -69.057
Dist. restrs. and SS energy: 9.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -870.736789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.736789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.860246 (E_RNA)
where:
Base-Base interactions energy: -581.768
where: short stacking energy: -252.373
Base-Backbone interact. energy: -0.947
local terms energy: -295.144855
where:
bonds (distance) C4'-P energy: -49.023
bonds (distance) P-C4' energy: -63.732
flat angles C4'-P-C4' energy: -69.710
flat angles P-C4'-P energy: -36.332
tors. eta vs tors. theta energy: -76.347
Dist. restrs. and SS energy: 7.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -830.796802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.796802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.203315 (E_RNA)
where:
Base-Base interactions energy: -545.048
where: short stacking energy: -216.456
Base-Backbone interact. energy: 3.181
local terms energy: -297.336729
where:
bonds (distance) C4'-P energy: -58.142
bonds (distance) P-C4' energy: -69.804
flat angles C4'-P-C4' energy: -73.032
flat angles P-C4'-P energy: -35.130
tors. eta vs tors. theta energy: -61.229
Dist. restrs. and SS energy: 8.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -748.104777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.104777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.756286 (E_RNA)
where:
Base-Base interactions energy: -491.787
where: short stacking energy: -191.765
Base-Backbone interact. energy: -3.511
local terms energy: -265.458365
where:
bonds (distance) C4'-P energy: -42.136
bonds (distance) P-C4' energy: -72.899
flat angles C4'-P-C4' energy: -60.369
flat angles P-C4'-P energy: -34.702
tors. eta vs tors. theta energy: -55.353
Dist. restrs. and SS energy: 12.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1298.175613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.175613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.847425 (E_RNA)
where:
Base-Base interactions energy: -874.317
where: short stacking energy: -375.757
Base-Backbone interact. energy: -0.020
local terms energy: -426.510658
where:
bonds (distance) C4'-P energy: -64.288
bonds (distance) P-C4' energy: -87.091
flat angles C4'-P-C4' energy: -90.052
flat angles P-C4'-P energy: -53.742
tors. eta vs tors. theta energy: -131.338
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -1297.349983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.349983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.102387 (E_RNA)
where:
Base-Base interactions energy: -880.407
where: short stacking energy: -344.909
Base-Backbone interact. energy: -1.038
local terms energy: -416.656702
where:
bonds (distance) C4'-P energy: -76.768
bonds (distance) P-C4' energy: -67.262
flat angles C4'-P-C4' energy: -88.427
flat angles P-C4'-P energy: -60.654
tors. eta vs tors. theta energy: -123.546
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: 3, replica: 6
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -1219.468528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.468528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.890183 (E_RNA)
where:
Base-Base interactions energy: -809.587
where: short stacking energy: -353.215
Base-Backbone interact. energy: 0.241
local terms energy: -411.543682
where:
bonds (distance) C4'-P energy: -69.737
bonds (distance) P-C4' energy: -75.289
flat angles C4'-P-C4' energy: -87.039
flat angles P-C4'-P energy: -54.972
tors. eta vs tors. theta energy: -124.506
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: 4, replica: 1
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1178.482327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.482327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.041117 (E_RNA)
where:
Base-Base interactions energy: -777.227
where: short stacking energy: -324.504
Base-Backbone interact. energy: -1.144
local terms energy: -402.670762
where:
bonds (distance) C4'-P energy: -74.784
bonds (distance) P-C4' energy: -79.307
flat angles C4'-P-C4' energy: -83.965
flat angles P-C4'-P energy: -50.967
tors. eta vs tors. theta energy: -113.648
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1087.587375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.587375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.568028 (E_RNA)
where:
Base-Base interactions energy: -722.365
where: short stacking energy: -285.085
Base-Backbone interact. energy: 3.139
local terms energy: -374.342392
where:
bonds (distance) C4'-P energy: -73.507
bonds (distance) P-C4' energy: -61.694
flat angles C4'-P-C4' energy: -82.701
flat angles P-C4'-P energy: -54.920
tors. eta vs tors. theta energy: -101.521
Dist. restrs. and SS energy: 5.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -1032.963657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.963657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.970417 (E_RNA)
where:
Base-Base interactions energy: -671.183
where: short stacking energy: -260.867
Base-Backbone interact. energy: -0.672
local terms energy: -366.115363
where:
bonds (distance) C4'-P energy: -67.514
bonds (distance) P-C4' energy: -68.178
flat angles C4'-P-C4' energy: -85.874
flat angles P-C4'-P energy: -52.341
tors. eta vs tors. theta energy: -92.209
Dist. restrs. and SS energy: 5.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -918.630067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.630067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.140909 (E_RNA)
where:
Base-Base interactions energy: -574.887
where: short stacking energy: -233.615
Base-Backbone interact. energy: -1.035
local terms energy: -348.218809
where:
bonds (distance) C4'-P energy: -63.801
bonds (distance) P-C4' energy: -72.120
flat angles C4'-P-C4' energy: -69.414
flat angles P-C4'-P energy: -62.604
tors. eta vs tors. theta energy: -80.279
Dist. restrs. and SS energy: 5.511 (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: 4
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -890.954696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.954696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.485869 (E_RNA)
where:
Base-Base interactions energy: -579.855
where: short stacking energy: -236.671
Base-Backbone interact. energy: -3.162
local terms energy: -313.468184
where:
bonds (distance) C4'-P energy: -63.158
bonds (distance) P-C4' energy: -63.293
flat angles C4'-P-C4' energy: -64.621
flat angles P-C4'-P energy: -46.063
tors. eta vs tors. theta energy: -76.333
Dist. restrs. and SS energy: 5.531 (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: 8
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -838.310140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.310140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.615886 (E_RNA)
where:
Base-Base interactions energy: -542.794
where: short stacking energy: -222.901
Base-Backbone interact. energy: 0.037
local terms energy: -299.858883
where:
bonds (distance) C4'-P energy: -60.104
bonds (distance) P-C4' energy: -56.030
flat angles C4'-P-C4' energy: -71.673
flat angles P-C4'-P energy: -44.967
tors. eta vs tors. theta energy: -67.085
Dist. restrs. and SS energy: 4.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -808.248084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.248084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.777234 (E_RNA)
where:
Base-Base interactions energy: -522.974
where: short stacking energy: -203.018
Base-Backbone interact. energy: -2.223
local terms energy: -289.579636
where:
bonds (distance) C4'-P energy: -75.177
bonds (distance) P-C4' energy: -60.826
flat angles C4'-P-C4' energy: -58.725
flat angles P-C4'-P energy: -38.534
tors. eta vs tors. theta energy: -56.317
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1311.678282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.678282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.994787 (E_RNA)
where:
Base-Base interactions energy: -862.805
where: short stacking energy: -390.776
Base-Backbone interact. energy: -0.963
local terms energy: -449.227036
where:
bonds (distance) C4'-P energy: -76.497
bonds (distance) P-C4' energy: -81.565
flat angles C4'-P-C4' energy: -93.800
flat angles P-C4'-P energy: -65.144
tors. eta vs tors. theta energy: -132.221
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: 2, replica: 9
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1276.957846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.957846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.464471 (E_RNA)
where:
Base-Base interactions energy: -859.458
where: short stacking energy: -336.325
Base-Backbone interact. energy: -0.793
local terms energy: -417.213528
where:
bonds (distance) C4'-P energy: -80.108
bonds (distance) P-C4' energy: -73.678
flat angles C4'-P-C4' energy: -88.052
flat angles P-C4'-P energy: -65.809
tors. eta vs tors. theta energy: -109.567
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: 3, replica: 6
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1213.190504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.190504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.864952 (E_RNA)
where:
Base-Base interactions energy: -808.806
where: short stacking energy: -349.059
Base-Backbone interact. energy: -0.211
local terms energy: -404.847535
where:
bonds (distance) C4'-P energy: -62.183
bonds (distance) P-C4' energy: -76.795
flat angles C4'-P-C4' energy: -88.875
flat angles P-C4'-P energy: -62.401
tors. eta vs tors. theta energy: -114.594
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: 4, replica: 1
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1172.028652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.028652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.976457 (E_RNA)
where:
Base-Base interactions energy: -770.599
where: short stacking energy: -322.264
Base-Backbone interact. energy: -1.091
local terms energy: -401.286532
where:
bonds (distance) C4'-P energy: -74.230
bonds (distance) P-C4' energy: -78.650
flat angles C4'-P-C4' energy: -84.508
flat angles P-C4'-P energy: -59.505
tors. eta vs tors. theta energy: -104.394
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: 5, replica: 2
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -1073.040306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.040306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.811126 (E_RNA)
where:
Base-Base interactions energy: -712.464
where: short stacking energy: -292.541
Base-Backbone interact. energy: -1.373
local terms energy: -362.973979
where:
bonds (distance) C4'-P energy: -71.332
bonds (distance) P-C4' energy: -77.041
flat angles C4'-P-C4' energy: -69.448
flat angles P-C4'-P energy: -50.042
tors. eta vs tors. theta energy: -95.111
Dist. restrs. and SS energy: 3.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -1033.606605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.606605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.684310 (E_RNA)
where:
Base-Base interactions energy: -696.539
where: short stacking energy: -277.512
Base-Backbone interact. energy: 2.936
local terms energy: -346.080977
where:
bonds (distance) C4'-P energy: -70.575
bonds (distance) P-C4' energy: -73.953
flat angles C4'-P-C4' energy: -55.308
flat angles P-C4'-P energy: -51.208
tors. eta vs tors. theta energy: -95.037
Dist. restrs. and SS energy: 6.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -915.229752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.229752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.256080 (E_RNA)
where:
Base-Base interactions energy: -598.161
where: short stacking energy: -246.840
Base-Backbone interact. energy: -0.066
local terms energy: -321.028863
where:
bonds (distance) C4'-P energy: -77.603
bonds (distance) P-C4' energy: -58.268
flat angles C4'-P-C4' energy: -77.568
flat angles P-C4'-P energy: -26.666
tors. eta vs tors. theta energy: -80.924
Dist. restrs. and SS energy: 4.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -852.822860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.822860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.943415 (E_RNA)
where:
Base-Base interactions energy: -539.913
where: short stacking energy: -209.756
Base-Backbone interact. energy: 0.141
local terms energy: -316.170951
where:
bonds (distance) C4'-P energy: -70.195
bonds (distance) P-C4' energy: -75.610
flat angles C4'-P-C4' energy: -70.088
flat angles P-C4'-P energy: -38.052
tors. eta vs tors. theta energy: -62.225
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -858.510477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.510477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.884288 (E_RNA)
where:
Base-Base interactions energy: -554.428
where: short stacking energy: -234.680
Base-Backbone interact. energy: -1.009
local terms energy: -308.446547
where:
bonds (distance) C4'-P energy: -57.612
bonds (distance) P-C4' energy: -69.327
flat angles C4'-P-C4' energy: -70.231
flat angles P-C4'-P energy: -48.706
tors. eta vs tors. theta energy: -62.570
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: 10, replica: 3
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -817.472568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.472568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.032529 (E_RNA)
where:
Base-Base interactions energy: -506.165
where: short stacking energy: -209.513
Base-Backbone interact. energy: 2.111
local terms energy: -321.978754
where:
bonds (distance) C4'-P energy: -70.410
bonds (distance) P-C4' energy: -80.781
flat angles C4'-P-C4' energy: -77.289
flat angles P-C4'-P energy: -32.470
tors. eta vs tors. theta energy: -61.030
Dist. restrs. and SS energy: 8.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1279.255553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.255553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.302614 (E_RNA)
where:
Base-Base interactions energy: -850.067
where: short stacking energy: -371.090
Base-Backbone interact. energy: -0.471
local terms energy: -430.764606
where:
bonds (distance) C4'-P energy: -78.313
bonds (distance) P-C4' energy: -79.352
flat angles C4'-P-C4' energy: -87.251
flat angles P-C4'-P energy: -60.782
tors. eta vs tors. theta energy: -125.066
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1265.724122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.724122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.291202 (E_RNA)
where:
Base-Base interactions energy: -852.176
where: short stacking energy: -345.776
Base-Backbone interact. energy: -1.588
local terms energy: -412.527032
where:
bonds (distance) C4'-P energy: -74.834
bonds (distance) P-C4' energy: -75.607
flat angles C4'-P-C4' energy: -84.306
flat angles P-C4'-P energy: -61.073
tors. eta vs tors. theta energy: -116.706
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: 6
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1181.300667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.300667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.664914 (E_RNA)
where:
Base-Base interactions energy: -776.187
where: short stacking energy: -346.794
Base-Backbone interact. energy: -0.881
local terms energy: -406.596301
where:
bonds (distance) C4'-P energy: -70.676
bonds (distance) P-C4' energy: -76.473
flat angles C4'-P-C4' energy: -83.933
flat angles P-C4'-P energy: -56.393
tors. eta vs tors. theta energy: -119.121
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1183.356555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.526683 (E_RNA)
where:
Base-Base interactions energy: -778.103
where: short stacking energy: -316.888
Base-Backbone interact. energy: 3.094
local terms energy: -409.518303
where:
bonds (distance) C4'-P energy: -76.080
bonds (distance) P-C4' energy: -73.332
flat angles C4'-P-C4' energy: -88.037
flat angles P-C4'-P energy: -56.582
tors. eta vs tors. theta energy: -115.487
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1086.122153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.122153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.800780 (E_RNA)
where:
Base-Base interactions energy: -722.967
where: short stacking energy: -308.780
Base-Backbone interact. energy: -1.541
local terms energy: -366.293498
where:
bonds (distance) C4'-P energy: -56.870
bonds (distance) P-C4' energy: -76.287
flat angles C4'-P-C4' energy: -78.556
flat angles P-C4'-P energy: -51.320
tors. eta vs tors. theta energy: -103.260
Dist. restrs. and SS energy: 4.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -1021.133262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.133262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.100081 (E_RNA)
where:
Base-Base interactions energy: -684.170
where: short stacking energy: -271.077
Base-Backbone interact. energy: -2.240
local terms energy: -341.690488
where:
bonds (distance) C4'-P energy: -66.101
bonds (distance) P-C4' energy: -64.914
flat angles C4'-P-C4' energy: -77.545
flat angles P-C4'-P energy: -40.204
tors. eta vs tors. theta energy: -92.927
Dist. restrs. and SS energy: 6.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -929.746833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.746833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.387663 (E_RNA)
where:
Base-Base interactions energy: -593.326
where: short stacking energy: -232.819
Base-Backbone interact. energy: 0.991
local terms energy: -347.052787
where:
bonds (distance) C4'-P energy: -69.070
bonds (distance) P-C4' energy: -73.209
flat angles C4'-P-C4' energy: -81.887
flat angles P-C4'-P energy: -48.402
tors. eta vs tors. theta energy: -74.484
Dist. restrs. and SS energy: 9.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -879.054230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.054230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.015567 (E_RNA)
where:
Base-Base interactions energy: -564.995
where: short stacking energy: -224.782
Base-Backbone interact. energy: -0.372
local terms energy: -318.648514
where:
bonds (distance) C4'-P energy: -68.496
bonds (distance) P-C4' energy: -61.328
flat angles C4'-P-C4' energy: -72.972
flat angles P-C4'-P energy: -47.720
tors. eta vs tors. theta energy: -68.133
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: 4
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -844.964600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.964600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.666187 (E_RNA)
where:
Base-Base interactions energy: -565.702
where: short stacking energy: -219.678
Base-Backbone interact. energy: -1.440
local terms energy: -286.524610
where:
bonds (distance) C4'-P energy: -63.843
bonds (distance) P-C4' energy: -48.311
flat angles C4'-P-C4' energy: -65.180
flat angles P-C4'-P energy: -39.366
tors. eta vs tors. theta energy: -69.824
Dist. restrs. and SS energy: 8.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -779.947890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.947890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.661489 (E_RNA)
where:
Base-Base interactions energy: -522.872
where: short stacking energy: -216.778
Base-Backbone interact. energy: 2.552
local terms energy: -265.341646
where:
bonds (distance) C4'-P energy: -68.433
bonds (distance) P-C4' energy: -57.923
flat angles C4'-P-C4' energy: -53.068
flat angles P-C4'-P energy: -35.691
tors. eta vs tors. theta energy: -50.228
Dist. restrs. and SS energy: 5.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1294.498996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.498996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.477925 (E_RNA)
where:
Base-Base interactions energy: -849.380
where: short stacking energy: -352.058
Base-Backbone interact. energy: -0.149
local terms energy: -445.949497
where:
bonds (distance) C4'-P energy: -88.966
bonds (distance) P-C4' energy: -85.001
flat angles C4'-P-C4' energy: -83.585
flat angles P-C4'-P energy: -60.390
tors. eta vs tors. theta energy: -128.008
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: 2, replica: 9
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1287.278496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.278496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.547675 (E_RNA)
where:
Base-Base interactions energy: -866.475
where: short stacking energy: -359.554
Base-Backbone interact. energy: -0.366
local terms energy: -421.706984
where:
bonds (distance) C4'-P energy: -77.950
bonds (distance) P-C4' energy: -78.672
flat angles C4'-P-C4' energy: -89.051
flat angles P-C4'-P energy: -65.057
tors. eta vs tors. theta energy: -110.977
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1209.339523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.339523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.893412 (E_RNA)
where:
Base-Base interactions energy: -789.049
where: short stacking energy: -332.613
Base-Backbone interact. energy: 0.897
local terms energy: -421.740499
where:
bonds (distance) C4'-P energy: -79.664
bonds (distance) P-C4' energy: -87.251
flat angles C4'-P-C4' energy: -85.512
flat angles P-C4'-P energy: -52.000
tors. eta vs tors. theta energy: -117.314
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1172.418863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.418863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.442862 (E_RNA)
where:
Base-Base interactions energy: -773.546
where: short stacking energy: -327.294
Base-Backbone interact. energy: -0.906
local terms energy: -399.990898
where:
bonds (distance) C4'-P energy: -69.208
bonds (distance) P-C4' energy: -62.197
flat angles C4'-P-C4' energy: -92.103
flat angles P-C4'-P energy: -61.601
tors. eta vs tors. theta energy: -114.882
Dist. restrs. and SS energy: 2.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -1089.620622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.620622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.632583 (E_RNA)
where:
Base-Base interactions energy: -732.973
where: short stacking energy: -301.928
Base-Backbone interact. energy: 2.343
local terms energy: -364.002369
where:
bonds (distance) C4'-P energy: -55.433
bonds (distance) P-C4' energy: -80.234
flat angles C4'-P-C4' energy: -74.366
flat angles P-C4'-P energy: -49.219
tors. eta vs tors. theta energy: -104.751
Dist. restrs. and SS energy: 5.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -1017.041169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.041169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.932966 (E_RNA)
where:
Base-Base interactions energy: -668.072
where: short stacking energy: -282.076
Base-Backbone interact. energy: 0.360
local terms energy: -359.221829
where:
bonds (distance) C4'-P energy: -76.771
bonds (distance) P-C4' energy: -75.900
flat angles C4'-P-C4' energy: -63.454
flat angles P-C4'-P energy: -56.207
tors. eta vs tors. theta energy: -86.890
Dist. restrs. and SS energy: 9.892 (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: 10
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -891.636220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.636220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.619641 (E_RNA)
where:
Base-Base interactions energy: -576.839
where: short stacking energy: -238.040
Base-Backbone interact. energy: 1.457
local terms energy: -323.237807
where:
bonds (distance) C4'-P energy: -61.197
bonds (distance) P-C4' energy: -71.316
flat angles C4'-P-C4' energy: -71.915
flat angles P-C4'-P energy: -48.781
tors. eta vs tors. theta energy: -70.028
Dist. restrs. and SS energy: 6.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -887.779139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.779139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.861199 (E_RNA)
where:
Base-Base interactions energy: -564.997
where: short stacking energy: -234.884
Base-Backbone interact. energy: -0.092
local terms energy: -323.772536
where:
bonds (distance) C4'-P energy: -78.930
bonds (distance) P-C4' energy: -69.622
flat angles C4'-P-C4' energy: -66.834
flat angles P-C4'-P energy: -37.073
tors. eta vs tors. theta energy: -71.314
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: 9, replica: 4
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -870.085857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.085857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.652159 (E_RNA)
where:
Base-Base interactions energy: -569.500
where: short stacking energy: -223.621
Base-Backbone interact. energy: -0.108
local terms energy: -305.044768
where:
bonds (distance) C4'-P energy: -64.183
bonds (distance) P-C4' energy: -58.033
flat angles C4'-P-C4' energy: -63.040
flat angles P-C4'-P energy: -44.827
tors. eta vs tors. theta energy: -74.962
Dist. restrs. and SS energy: 4.566 (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: 3
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -781.124622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.124622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.634240 (E_RNA)
where:
Base-Base interactions energy: -521.393
where: short stacking energy: -224.822
Base-Backbone interact. energy: 2.101
local terms energy: -272.342385
where:
bonds (distance) C4'-P energy: -39.643
bonds (distance) P-C4' energy: -60.526
flat angles C4'-P-C4' energy: -73.044
flat angles P-C4'-P energy: -30.994
tors. eta vs tors. theta energy: -68.135
Dist. restrs. and SS energy: 10.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1308.103409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.103409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.862509 (E_RNA)
where:
Base-Base interactions energy: -856.472
where: short stacking energy: -372.110
Base-Backbone interact. energy: -1.193
local terms energy: -451.197513
where:
bonds (distance) C4'-P energy: -86.180
bonds (distance) P-C4' energy: -76.224
flat angles C4'-P-C4' energy: -86.662
flat angles P-C4'-P energy: -70.142
tors. eta vs tors. theta energy: -131.989
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: 2, replica: 9
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1283.575437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.575437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.470491 (E_RNA)
where:
Base-Base interactions energy: -865.386
where: short stacking energy: -364.917
Base-Backbone interact. energy: -1.853
local terms energy: -417.231311
where:
bonds (distance) C4'-P energy: -70.892
bonds (distance) P-C4' energy: -78.280
flat angles C4'-P-C4' energy: -89.171
flat angles P-C4'-P energy: -60.116
tors. eta vs tors. theta energy: -118.772
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -1225.801830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.801830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.536540 (E_RNA)
where:
Base-Base interactions energy: -818.636
where: short stacking energy: -350.216
Base-Backbone interact. energy: -1.362
local terms energy: -408.538947
where:
bonds (distance) C4'-P energy: -57.999
bonds (distance) P-C4' energy: -88.152
flat angles C4'-P-C4' energy: -86.301
flat angles P-C4'-P energy: -58.250
tors. eta vs tors. theta energy: -117.837
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: 4, replica: 1
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1154.974830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.974830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.951334 (E_RNA)
where:
Base-Base interactions energy: -771.547
where: short stacking energy: -327.696
Base-Backbone interact. energy: -1.787
local terms energy: -382.617579
where:
bonds (distance) C4'-P energy: -69.057
bonds (distance) P-C4' energy: -70.823
flat angles C4'-P-C4' energy: -86.296
flat angles P-C4'-P energy: -45.738
tors. eta vs tors. theta energy: -110.703
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -1090.102678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.102678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.482685 (E_RNA)
where:
Base-Base interactions energy: -731.126
where: short stacking energy: -300.237
Base-Backbone interact. energy: -0.411
local terms energy: -361.945685
where:
bonds (distance) C4'-P energy: -76.012
bonds (distance) P-C4' energy: -53.491
flat angles C4'-P-C4' energy: -84.118
flat angles P-C4'-P energy: -51.253
tors. eta vs tors. theta energy: -97.071
Dist. restrs. and SS energy: 3.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -1066.303883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.303883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.209375 (E_RNA)
where:
Base-Base interactions energy: -712.038
where: short stacking energy: -288.709
Base-Backbone interact. energy: -0.320
local terms energy: -359.851692
where:
bonds (distance) C4'-P energy: -56.309
bonds (distance) P-C4' energy: -68.118
flat angles C4'-P-C4' energy: -73.549
flat angles P-C4'-P energy: -57.759
tors. eta vs tors. theta energy: -104.117
Dist. restrs. and SS energy: 5.905 (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: 10
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -922.195393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.195393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.776356 (E_RNA)
where:
Base-Base interactions energy: -599.317
where: short stacking energy: -251.358
Base-Backbone interact. energy: -0.418
local terms energy: -326.041477
where:
bonds (distance) C4'-P energy: -72.875
bonds (distance) P-C4' energy: -68.162
flat angles C4'-P-C4' energy: -65.174
flat angles P-C4'-P energy: -50.237
tors. eta vs tors. theta energy: -69.593
Dist. restrs. and SS energy: 3.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -872.783780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.783780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.625128 (E_RNA)
where:
Base-Base interactions energy: -566.449
where: short stacking energy: -228.757
Base-Backbone interact. energy: -1.254
local terms energy: -310.922287
where:
bonds (distance) C4'-P energy: -64.767
bonds (distance) P-C4' energy: -65.327
flat angles C4'-P-C4' energy: -58.702
flat angles P-C4'-P energy: -47.065
tors. eta vs tors. theta energy: -75.060
Dist. restrs. and SS energy: 5.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -856.203498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.203498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.108586 (E_RNA)
where:
Base-Base interactions energy: -548.471
where: short stacking energy: -210.598
Base-Backbone interact. energy: -1.766
local terms energy: -314.871744
where:
bonds (distance) C4'-P energy: -60.719
bonds (distance) P-C4' energy: -70.663
flat angles C4'-P-C4' energy: -62.204
flat angles P-C4'-P energy: -48.262
tors. eta vs tors. theta energy: -73.023
Dist. restrs. and SS energy: 8.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -790.202012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.202012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.494214 (E_RNA)
where:
Base-Base interactions energy: -513.774
where: short stacking energy: -194.149
Base-Backbone interact. energy: 0.761
local terms energy: -284.481294
where:
bonds (distance) C4'-P energy: -57.177
bonds (distance) P-C4' energy: -58.842
flat angles C4'-P-C4' energy: -64.877
flat angles P-C4'-P energy: -42.024
tors. eta vs tors. theta energy: -61.561
Dist. restrs. and SS energy: 7.292 (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: 5
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1303.958907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.958907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.169862 (E_RNA)
where:
Base-Base interactions energy: -867.839
where: short stacking energy: -371.509
Base-Backbone interact. energy: -0.150
local terms energy: -437.180251
where:
bonds (distance) C4'-P energy: -78.539
bonds (distance) P-C4' energy: -77.039
flat angles C4'-P-C4' energy: -88.430
flat angles P-C4'-P energy: -59.527
tors. eta vs tors. theta energy: -133.645
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1285.291898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.291898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.101246 (E_RNA)
where:
Base-Base interactions energy: -863.233
where: short stacking energy: -356.132
Base-Backbone interact. energy: -1.381
local terms energy: -421.487495
where:
bonds (distance) C4'-P energy: -82.581
bonds (distance) P-C4' energy: -73.106
flat angles C4'-P-C4' energy: -84.981
flat angles P-C4'-P energy: -67.507
tors. eta vs tors. theta energy: -113.312
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: 6
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1252.961287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.961287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.715671 (E_RNA)
where:
Base-Base interactions energy: -827.608
where: short stacking energy: -359.642
Base-Backbone interact. energy: -3.264
local terms energy: -422.843164
where:
bonds (distance) C4'-P energy: -62.215
bonds (distance) P-C4' energy: -77.733
flat angles C4'-P-C4' energy: -86.823
flat angles P-C4'-P energy: -69.011
tors. eta vs tors. theta energy: -127.062
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: 4, replica: 1
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -1147.548899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.548899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.292943 (E_RNA)
where:
Base-Base interactions energy: -755.874
where: short stacking energy: -315.754
Base-Backbone interact. energy: 3.041
local terms energy: -396.460256
where:
bonds (distance) C4'-P energy: -85.751
bonds (distance) P-C4' energy: -72.563
flat angles C4'-P-C4' energy: -83.375
flat angles P-C4'-P energy: -51.741
tors. eta vs tors. theta energy: -103.030
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: 5, replica: 7
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -1068.939140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.939140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.156118 (E_RNA)
where:
Base-Base interactions energy: -717.280
where: short stacking energy: -286.007
Base-Backbone interact. energy: -0.393
local terms energy: -356.482489
where:
bonds (distance) C4'-P energy: -61.640
bonds (distance) P-C4' energy: -64.940
flat angles C4'-P-C4' energy: -80.189
flat angles P-C4'-P energy: -48.119
tors. eta vs tors. theta energy: -101.594
Dist. restrs. and SS energy: 5.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -1045.822251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.822251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.648170 (E_RNA)
where:
Base-Base interactions energy: -691.538
where: short stacking energy: -300.287
Base-Backbone interact. energy: -1.298
local terms energy: -357.812092
where:
bonds (distance) C4'-P energy: -62.584
bonds (distance) P-C4' energy: -66.686
flat angles C4'-P-C4' energy: -81.793
flat angles P-C4'-P energy: -50.297
tors. eta vs tors. theta energy: -96.453
Dist. restrs. and SS energy: 4.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -923.569384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.569384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.731273 (E_RNA)
where:
Base-Base interactions energy: -601.096
where: short stacking energy: -236.407
Base-Backbone interact. energy: 0.425
local terms energy: -335.060405
where:
bonds (distance) C4'-P energy: -74.922
bonds (distance) P-C4' energy: -66.982
flat angles C4'-P-C4' energy: -77.993
flat angles P-C4'-P energy: -37.755
tors. eta vs tors. theta energy: -77.409
Dist. restrs. and SS energy: 12.162 (S_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: 208
Temperature: 1.250000
Total energy: -924.698472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.698472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.356579 (E_RNA)
where:
Base-Base interactions energy: -590.523
where: short stacking energy: -235.148
Base-Backbone interact. energy: -1.237
local terms energy: -338.596726
where:
bonds (distance) C4'-P energy: -57.516
bonds (distance) P-C4' energy: -73.657
flat angles C4'-P-C4' energy: -79.155
flat angles P-C4'-P energy: -46.898
tors. eta vs tors. theta energy: -81.372
Dist. restrs. and SS energy: 5.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -822.933211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.933211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.404433 (E_RNA)
where:
Base-Base interactions energy: -528.547
where: short stacking energy: -243.014
Base-Backbone interact. energy: 5.505
local terms energy: -313.362527
where:
bonds (distance) C4'-P energy: -70.085
bonds (distance) P-C4' energy: -82.602
flat angles C4'-P-C4' energy: -52.064
flat angles P-C4'-P energy: -41.329
tors. eta vs tors. theta energy: -67.283
Dist. restrs. and SS energy: 13.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -842.529635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.529635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.926520 (E_RNA)
where:
Base-Base interactions energy: -564.080
where: short stacking energy: -229.654
Base-Backbone interact. energy: 0.078
local terms energy: -288.924043
where:
bonds (distance) C4'-P energy: -60.207
bonds (distance) P-C4' energy: -61.549
flat angles C4'-P-C4' energy: -60.013
flat angles P-C4'-P energy: -37.027
tors. eta vs tors. theta energy: -70.127
Dist. restrs. and SS energy: 10.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1326.591145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.591145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.681155 (E_RNA)
where:
Base-Base interactions energy: -878.263
where: short stacking energy: -370.461
Base-Backbone interact. energy: 0.067
local terms energy: -449.485302
where:
bonds (distance) C4'-P energy: -81.604
bonds (distance) P-C4' energy: -78.073
flat angles C4'-P-C4' energy: -93.838
flat angles P-C4'-P energy: -64.991
tors. eta vs tors. theta energy: -130.979
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: 2, replica: 9
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1272.433179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.433179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.783236 (E_RNA)
where:
Base-Base interactions energy: -859.792
where: short stacking energy: -345.527
Base-Backbone interact. energy: -0.487
local terms energy: -412.504106
where:
bonds (distance) C4'-P energy: -79.169
bonds (distance) P-C4' energy: -77.094
flat angles C4'-P-C4' energy: -85.741
flat angles P-C4'-P energy: -55.930
tors. eta vs tors. theta energy: -114.569
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1205.574979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.574979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.222617 (E_RNA)
where:
Base-Base interactions energy: -793.437
where: short stacking energy: -339.645
Base-Backbone interact. energy: -0.791
local terms energy: -411.994969
where:
bonds (distance) C4'-P energy: -82.333
bonds (distance) P-C4' energy: -63.436
flat angles C4'-P-C4' energy: -83.828
flat angles P-C4'-P energy: -62.639
tors. eta vs tors. theta energy: -119.759
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: 1
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1158.710375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.710375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.920895 (E_RNA)
where:
Base-Base interactions energy: -751.778
where: short stacking energy: -328.818
Base-Backbone interact. energy: -0.049
local terms energy: -408.093853
where:
bonds (distance) C4'-P energy: -68.480
bonds (distance) P-C4' energy: -78.345
flat angles C4'-P-C4' energy: -88.264
flat angles P-C4'-P energy: -60.721
tors. eta vs tors. theta energy: -112.284
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: 7
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1111.102240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.102240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.555814 (E_RNA)
where:
Base-Base interactions energy: -736.863
where: short stacking energy: -304.111
Base-Backbone interact. energy: -1.727
local terms energy: -378.965695
where:
bonds (distance) C4'-P energy: -74.356
bonds (distance) P-C4' energy: -74.536
flat angles C4'-P-C4' energy: -86.567
flat angles P-C4'-P energy: -46.602
tors. eta vs tors. theta energy: -96.904
Dist. restrs. and SS energy: 6.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -1028.819916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.819916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.600044 (E_RNA)
where:
Base-Base interactions energy: -671.104
where: short stacking energy: -298.006
Base-Backbone interact. energy: -0.786
local terms energy: -363.709344
where:
bonds (distance) C4'-P energy: -72.596
bonds (distance) P-C4' energy: -71.474
flat angles C4'-P-C4' energy: -74.917
flat angles P-C4'-P energy: -44.714
tors. eta vs tors. theta energy: -100.008
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -957.736499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.736499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.655603 (E_RNA)
where:
Base-Base interactions energy: -610.527
where: short stacking energy: -235.036
Base-Backbone interact. energy: -0.347
local terms energy: -349.781658
where:
bonds (distance) C4'-P energy: -74.191
bonds (distance) P-C4' energy: -82.211
flat angles C4'-P-C4' energy: -68.913
flat angles P-C4'-P energy: -47.297
tors. eta vs tors. theta energy: -77.170
Dist. restrs. and SS energy: 2.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -898.283875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.283875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.113483 (E_RNA)
where:
Base-Base interactions energy: -597.252
where: short stacking energy: -234.119
Base-Backbone interact. energy: 3.209
local terms energy: -310.069815
where:
bonds (distance) C4'-P energy: -60.057
bonds (distance) P-C4' energy: -57.238
flat angles C4'-P-C4' energy: -70.936
flat angles P-C4'-P energy: -44.434
tors. eta vs tors. theta energy: -77.405
Dist. restrs. and SS energy: 5.830 (S_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: 209
Temperature: 1.300000
Total energy: -798.663973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.663973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.767686 (E_RNA)
where:
Base-Base interactions energy: -498.421
where: short stacking energy: -192.757
Base-Backbone interact. energy: 1.775
local terms energy: -313.121578
where:
bonds (distance) C4'-P energy: -73.094
bonds (distance) P-C4' energy: -66.596
flat angles C4'-P-C4' energy: -75.872
flat angles P-C4'-P energy: -50.194
tors. eta vs tors. theta energy: -47.365
Dist. restrs. and SS energy: 11.104 (S_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: 209
Temperature: 1.350000
Total energy: -843.607989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.607989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.649327 (E_RNA)
where:
Base-Base interactions energy: -525.128
where: short stacking energy: -212.822
Base-Backbone interact. energy: 2.492
local terms energy: -327.014044
where:
bonds (distance) C4'-P energy: -58.350
bonds (distance) P-C4' energy: -74.140
flat angles C4'-P-C4' energy: -71.218
flat angles P-C4'-P energy: -53.394
tors. eta vs tors. theta energy: -69.912
Dist. restrs. and SS energy: 6.041 (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: 5
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1306.290023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.290023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.008971 (E_RNA)
where:
Base-Base interactions energy: -874.825
where: short stacking energy: -366.308
Base-Backbone interact. energy: 0.268
local terms energy: -434.452323
where:
bonds (distance) C4'-P energy: -72.862
bonds (distance) P-C4' energy: -75.306
flat angles C4'-P-C4' energy: -85.902
flat angles P-C4'-P energy: -62.843
tors. eta vs tors. theta energy: -137.539
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: 2, replica: 9
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1268.603386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.603386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.493943 (E_RNA)
where:
Base-Base interactions energy: -847.682
where: short stacking energy: -341.496
Base-Backbone interact. energy: -1.495
local terms energy: -421.316650
where:
bonds (distance) C4'-P energy: -80.214
bonds (distance) P-C4' energy: -76.364
flat angles C4'-P-C4' energy: -92.837
flat angles P-C4'-P energy: -55.211
tors. eta vs tors. theta energy: -116.691
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1213.742379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.742379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.508302 (E_RNA)
where:
Base-Base interactions energy: -817.951
where: short stacking energy: -367.416
Base-Backbone interact. energy: 0.812
local terms energy: -397.369356
where:
bonds (distance) C4'-P energy: -64.870
bonds (distance) P-C4' energy: -57.162
flat angles C4'-P-C4' energy: -90.103
flat angles P-C4'-P energy: -58.067
tors. eta vs tors. theta energy: -127.167
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: 1
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1148.904352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.904352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.362774 (E_RNA)
where:
Base-Base interactions energy: -768.991
where: short stacking energy: -322.324
Base-Backbone interact. energy: -1.372
local terms energy: -379.998936
where:
bonds (distance) C4'-P energy: -70.052
bonds (distance) P-C4' energy: -68.507
flat angles C4'-P-C4' energy: -88.177
flat angles P-C4'-P energy: -45.329
tors. eta vs tors. theta energy: -107.934
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -1138.311838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.311838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.979455 (E_RNA)
where:
Base-Base interactions energy: -770.936
where: short stacking energy: -328.431
Base-Backbone interact. energy: -0.905
local terms energy: -375.138164
where:
bonds (distance) C4'-P energy: -73.785
bonds (distance) P-C4' energy: -53.334
flat angles C4'-P-C4' energy: -88.381
flat angles P-C4'-P energy: -48.012
tors. eta vs tors. theta energy: -111.626
Dist. restrs. and SS energy: 8.668 (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: 2
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -1025.476242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.476242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.015987 (E_RNA)
where:
Base-Base interactions energy: -680.404
where: short stacking energy: -266.793
Base-Backbone interact. energy: -1.152
local terms energy: -348.459678
where:
bonds (distance) C4'-P energy: -60.313
bonds (distance) P-C4' energy: -75.088
flat angles C4'-P-C4' energy: -77.542
flat angles P-C4'-P energy: -46.793
tors. eta vs tors. theta energy: -88.725
Dist. restrs. and SS energy: 4.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -955.337062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.337062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.716044 (E_RNA)
where:
Base-Base interactions energy: -629.331
where: short stacking energy: -262.695
Base-Backbone interact. energy: -0.602
local terms energy: -330.783617
where:
bonds (distance) C4'-P energy: -72.894
bonds (distance) P-C4' energy: -62.328
flat angles C4'-P-C4' energy: -65.316
flat angles P-C4'-P energy: -46.799
tors. eta vs tors. theta energy: -83.447
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -876.306992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.306992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.553900 (E_RNA)
where:
Base-Base interactions energy: -575.106
where: short stacking energy: -228.288
Base-Backbone interact. energy: 2.280
local terms energy: -313.727760
where:
bonds (distance) C4'-P energy: -56.899
bonds (distance) P-C4' energy: -63.065
flat angles C4'-P-C4' energy: -70.239
flat angles P-C4'-P energy: -52.983
tors. eta vs tors. theta energy: -70.542
Dist. restrs. and SS energy: 10.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -820.322969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.322969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.389641 (E_RNA)
where:
Base-Base interactions energy: -534.550
where: short stacking energy: -213.098
Base-Backbone interact. energy: 2.071
local terms energy: -303.910945
where:
bonds (distance) C4'-P energy: -71.083
bonds (distance) P-C4' energy: -63.885
flat angles C4'-P-C4' energy: -72.809
flat angles P-C4'-P energy: -34.732
tors. eta vs tors. theta energy: -61.403
Dist. restrs. and SS energy: 16.067 (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: 4
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -825.182814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.182814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.266363 (E_RNA)
where:
Base-Base interactions energy: -535.168
where: short stacking energy: -218.205
Base-Backbone interact. energy: 9.106
local terms energy: -307.205154
where:
bonds (distance) C4'-P energy: -64.162
bonds (distance) P-C4' energy: -69.426
flat angles C4'-P-C4' energy: -64.632
flat angles P-C4'-P energy: -42.095
tors. eta vs tors. theta energy: -66.890
Dist. restrs. and SS energy: 8.084 (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: 5
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1284.551997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.551997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.917562 (E_RNA)
where:
Base-Base interactions energy: -860.607
where: short stacking energy: -372.397
Base-Backbone interact. energy: 1.435
local terms energy: -425.745214
where:
bonds (distance) C4'-P energy: -72.703
bonds (distance) P-C4' energy: -76.450
flat angles C4'-P-C4' energy: -77.152
flat angles P-C4'-P energy: -69.287
tors. eta vs tors. theta energy: -130.154
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: 2, replica: 9
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1272.314493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.314493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.205543 (E_RNA)
where:
Base-Base interactions energy: -845.777
where: short stacking energy: -364.281
Base-Backbone interact. energy: 0.639
local terms energy: -428.067168
where:
bonds (distance) C4'-P energy: -75.582
bonds (distance) P-C4' energy: -77.592
flat angles C4'-P-C4' energy: -91.142
flat angles P-C4'-P energy: -65.173
tors. eta vs tors. theta energy: -118.578
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: 3, replica: 6
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1210.743164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.743164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.151604 (E_RNA)
where:
Base-Base interactions energy: -811.027
where: short stacking energy: -366.145
Base-Backbone interact. energy: -0.441
local terms energy: -399.684154
where:
bonds (distance) C4'-P energy: -67.553
bonds (distance) P-C4' energy: -70.202
flat angles C4'-P-C4' energy: -86.950
flat angles P-C4'-P energy: -53.605
tors. eta vs tors. theta energy: -121.374
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1167.248384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.248384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.706965 (E_RNA)
where:
Base-Base interactions energy: -775.445
where: short stacking energy: -318.318
Base-Backbone interact. energy: -1.928
local terms energy: -390.333949
where:
bonds (distance) C4'-P energy: -74.624
bonds (distance) P-C4' energy: -72.092
flat angles C4'-P-C4' energy: -84.309
flat angles P-C4'-P energy: -56.554
tors. eta vs tors. theta energy: -102.755
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: 211
Temperature: 1.100000
Total energy: -1147.332121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.332121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.092530 (E_RNA)
where:
Base-Base interactions energy: -769.374
where: short stacking energy: -326.562
Base-Backbone interact. energy: -1.248
local terms energy: -385.470003
where:
bonds (distance) C4'-P energy: -78.658
bonds (distance) P-C4' energy: -54.339
flat angles C4'-P-C4' energy: -87.929
flat angles P-C4'-P energy: -54.614
tors. eta vs tors. theta energy: -109.930
Dist. restrs. and SS energy: 8.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -964.027972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.027972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.571204 (E_RNA)
where:
Base-Base interactions energy: -655.678
where: short stacking energy: -255.933
Base-Backbone interact. energy: 3.201
local terms energy: -317.093659
where:
bonds (distance) C4'-P energy: -68.543
bonds (distance) P-C4' energy: -65.680
flat angles C4'-P-C4' energy: -66.644
flat angles P-C4'-P energy: -48.825
tors. eta vs tors. theta energy: -67.401
Dist. restrs. and SS energy: 5.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -989.986090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.986090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.426156 (E_RNA)
where:
Base-Base interactions energy: -645.512
where: short stacking energy: -264.852
Base-Backbone interact. energy: 1.481
local terms energy: -351.394965
where:
bonds (distance) C4'-P energy: -63.394
bonds (distance) P-C4' energy: -77.323
flat angles C4'-P-C4' energy: -80.438
flat angles P-C4'-P energy: -43.739
tors. eta vs tors. theta energy: -86.501
Dist. restrs. and SS energy: 5.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -884.532365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.532365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.230781 (E_RNA)
where:
Base-Base interactions energy: -580.842
where: short stacking energy: -240.034
Base-Backbone interact. energy: -0.507
local terms energy: -305.881369
where:
bonds (distance) C4'-P energy: -61.926
bonds (distance) P-C4' energy: -65.118
flat angles C4'-P-C4' energy: -61.371
flat angles P-C4'-P energy: -48.197
tors. eta vs tors. theta energy: -69.269
Dist. restrs. and SS energy: 2.698 (S_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: 211
Temperature: 1.300000
Total energy: -824.619870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.619870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.711914 (E_RNA)
where:
Base-Base interactions energy: -527.892
where: short stacking energy: -222.284
Base-Backbone interact. energy: -1.367
local terms energy: -307.453343
where:
bonds (distance) C4'-P energy: -75.025
bonds (distance) P-C4' energy: -53.416
flat angles C4'-P-C4' energy: -79.145
flat angles P-C4'-P energy: -32.150
tors. eta vs tors. theta energy: -67.717
Dist. restrs. and SS energy: 12.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -810.156285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.156285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.842068 (E_RNA)
where:
Base-Base interactions energy: -534.314
where: short stacking energy: -198.002
Base-Backbone interact. energy: 0.173
local terms energy: -279.700841
where:
bonds (distance) C4'-P energy: -53.560
bonds (distance) P-C4' energy: -62.412
flat angles C4'-P-C4' energy: -65.885
flat angles P-C4'-P energy: -42.079
tors. eta vs tors. theta energy: -55.765
Dist. restrs. and SS energy: 3.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1280.105927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.105927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.695802 (E_RNA)
where:
Base-Base interactions energy: -849.378
where: short stacking energy: -374.644
Base-Backbone interact. energy: 0.404
local terms energy: -432.722307
where:
bonds (distance) C4'-P energy: -74.304
bonds (distance) P-C4' energy: -81.566
flat angles C4'-P-C4' energy: -86.218
flat angles P-C4'-P energy: -64.372
tors. eta vs tors. theta energy: -126.262
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1247.190997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.190997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.258129 (E_RNA)
where:
Base-Base interactions energy: -838.368
where: short stacking energy: -336.827
Base-Backbone interact. energy: -2.241
local terms energy: -408.649618
where:
bonds (distance) C4'-P energy: -72.284
bonds (distance) P-C4' energy: -80.285
flat angles C4'-P-C4' energy: -82.515
flat angles P-C4'-P energy: -60.096
tors. eta vs tors. theta energy: -113.471
Dist. restrs. and SS energy: 2.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -1201.574645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.574645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.299778 (E_RNA)
where:
Base-Base interactions energy: -785.366
where: short stacking energy: -343.406
Base-Backbone interact. energy: -0.807
local terms energy: -416.126524
where:
bonds (distance) C4'-P energy: -71.971
bonds (distance) P-C4' energy: -77.503
flat angles C4'-P-C4' energy: -80.671
flat angles P-C4'-P energy: -63.806
tors. eta vs tors. theta energy: -122.175
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: 1
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -1161.269435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.269435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.395142 (E_RNA)
where:
Base-Base interactions energy: -776.474
where: short stacking energy: -339.077
Base-Backbone interact. energy: 1.685
local terms energy: -387.605417
where:
bonds (distance) C4'-P energy: -78.151
bonds (distance) P-C4' energy: -68.537
flat angles C4'-P-C4' energy: -71.924
flat angles P-C4'-P energy: -59.776
tors. eta vs tors. theta energy: -109.218
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: 7
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1122.614791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.614791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.558333 (E_RNA)
where:
Base-Base interactions energy: -753.120
where: short stacking energy: -307.962
Base-Backbone interact. energy: -1.035
local terms energy: -381.403425
where:
bonds (distance) C4'-P energy: -75.117
bonds (distance) P-C4' energy: -67.342
flat angles C4'-P-C4' energy: -74.524
flat angles P-C4'-P energy: -59.320
tors. eta vs tors. theta energy: -105.100
Dist. restrs. and SS energy: 12.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -1007.437669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.437669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.162802 (E_RNA)
where:
Base-Base interactions energy: -663.816
where: short stacking energy: -275.725
Base-Backbone interact. energy: 1.101
local terms energy: -352.447822
where:
bonds (distance) C4'-P energy: -64.781
bonds (distance) P-C4' energy: -61.057
flat angles C4'-P-C4' energy: -69.229
flat angles P-C4'-P energy: -52.811
tors. eta vs tors. theta energy: -104.571
Dist. restrs. and SS energy: 7.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -992.941014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.941014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.020517 (E_RNA)
where:
Base-Base interactions energy: -636.235
where: short stacking energy: -276.119
Base-Backbone interact. energy: -1.612
local terms energy: -360.173507
where:
bonds (distance) C4'-P energy: -65.272
bonds (distance) P-C4' energy: -62.443
flat angles C4'-P-C4' energy: -80.274
flat angles P-C4'-P energy: -52.828
tors. eta vs tors. theta energy: -99.356
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: 8, replica: 10
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -886.908032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.908032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.811908 (E_RNA)
where:
Base-Base interactions energy: -574.197
where: short stacking energy: -244.534
Base-Backbone interact. energy: 1.107
local terms energy: -317.721299
where:
bonds (distance) C4'-P energy: -66.710
bonds (distance) P-C4' energy: -59.896
flat angles C4'-P-C4' energy: -70.405
flat angles P-C4'-P energy: -50.021
tors. eta vs tors. theta energy: -70.689
Dist. restrs. and SS energy: 3.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -856.141181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.141181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.714196 (E_RNA)
where:
Base-Base interactions energy: -580.059
where: short stacking energy: -213.002
Base-Backbone interact. energy: 1.652
local terms energy: -283.306975
where:
bonds (distance) C4'-P energy: -51.761
bonds (distance) P-C4' energy: -73.608
flat angles C4'-P-C4' energy: -64.516
flat angles P-C4'-P energy: -29.282
tors. eta vs tors. theta energy: -64.141
Dist. restrs. and SS energy: 5.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -796.699290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.699290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.047884 (E_RNA)
where:
Base-Base interactions energy: -524.839
where: short stacking energy: -199.218
Base-Backbone interact. energy: 3.948
local terms energy: -284.156768
where:
bonds (distance) C4'-P energy: -63.633
bonds (distance) P-C4' energy: -60.579
flat angles C4'-P-C4' energy: -68.548
flat angles P-C4'-P energy: -40.509
tors. eta vs tors. theta energy: -50.888
Dist. restrs. and SS energy: 8.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1298.811735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.811735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.666751 (E_RNA)
where:
Base-Base interactions energy: -861.224
where: short stacking energy: -385.180
Base-Backbone interact. energy: -0.130
local terms energy: -438.313333
where:
bonds (distance) C4'-P energy: -66.330
bonds (distance) P-C4' energy: -82.445
flat angles C4'-P-C4' energy: -91.965
flat angles P-C4'-P energy: -63.884
tors. eta vs tors. theta energy: -133.689
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: 2, replica: 9
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1256.575975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.575975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.831801 (E_RNA)
where:
Base-Base interactions energy: -832.734
where: short stacking energy: -360.303
Base-Backbone interact. energy: 3.270
local terms energy: -428.368096
where:
bonds (distance) C4'-P energy: -76.279
bonds (distance) P-C4' energy: -81.933
flat angles C4'-P-C4' energy: -84.380
flat angles P-C4'-P energy: -68.052
tors. eta vs tors. theta energy: -117.724
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1174.757584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.757584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.069735 (E_RNA)
where:
Base-Base interactions energy: -772.702
where: short stacking energy: -318.803
Base-Backbone interact. energy: -0.966
local terms energy: -402.401320
where:
bonds (distance) C4'-P energy: -63.896
bonds (distance) P-C4' energy: -79.736
flat angles C4'-P-C4' energy: -86.441
flat angles P-C4'-P energy: -61.299
tors. eta vs tors. theta energy: -111.030
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: 4, replica: 7
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1149.138615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.138615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.703630 (E_RNA)
where:
Base-Base interactions energy: -759.988
where: short stacking energy: -324.386
Base-Backbone interact. energy: 2.610
local terms energy: -397.326435
where:
bonds (distance) C4'-P energy: -73.921
bonds (distance) P-C4' energy: -76.510
flat angles C4'-P-C4' energy: -84.358
flat angles P-C4'-P energy: -50.533
tors. eta vs tors. theta energy: -112.005
Dist. restrs. and SS energy: 5.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -1117.092934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.092934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.810625 (E_RNA)
where:
Base-Base interactions energy: -719.699
where: short stacking energy: -298.381
Base-Backbone interact. energy: -1.012
local terms energy: -398.099194
where:
bonds (distance) C4'-P energy: -71.642
bonds (distance) P-C4' energy: -68.893
flat angles C4'-P-C4' energy: -87.060
flat angles P-C4'-P energy: -62.855
tors. eta vs tors. theta energy: -107.649
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -988.122294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.122294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.545422 (E_RNA)
where:
Base-Base interactions energy: -660.043
where: short stacking energy: -285.367
Base-Backbone interact. energy: -2.056
local terms energy: -331.446753
where:
bonds (distance) C4'-P energy: -64.448
bonds (distance) P-C4' energy: -67.301
flat angles C4'-P-C4' energy: -65.640
flat angles P-C4'-P energy: -38.889
tors. eta vs tors. theta energy: -95.169
Dist. restrs. and SS energy: 5.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -982.548917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.548917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.422833 (E_RNA)
where:
Base-Base interactions energy: -639.385
where: short stacking energy: -272.274
Base-Backbone interact. energy: -3.187
local terms energy: -340.851040
where:
bonds (distance) C4'-P energy: -68.123
bonds (distance) P-C4' energy: -58.331
flat angles C4'-P-C4' energy: -77.388
flat angles P-C4'-P energy: -53.978
tors. eta vs tors. theta energy: -83.031
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: 10
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -914.095257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.095257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.840840 (E_RNA)
where:
Base-Base interactions energy: -578.277
where: short stacking energy: -252.268
Base-Backbone interact. energy: -1.022
local terms energy: -337.542141
where:
bonds (distance) C4'-P energy: -56.596
bonds (distance) P-C4' energy: -76.434
flat angles C4'-P-C4' energy: -71.975
flat angles P-C4'-P energy: -50.489
tors. eta vs tors. theta energy: -82.049
Dist. restrs. and SS energy: 2.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -874.097182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.097182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.668486 (E_RNA)
where:
Base-Base interactions energy: -561.776
where: short stacking energy: -223.522
Base-Backbone interact. energy: -0.178
local terms energy: -320.714466
where:
bonds (distance) C4'-P energy: -56.299
bonds (distance) P-C4' energy: -66.831
flat angles C4'-P-C4' energy: -77.356
flat angles P-C4'-P energy: -50.359
tors. eta vs tors. theta energy: -69.869
Dist. restrs. and SS energy: 8.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -803.797836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.797836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.348186 (E_RNA)
where:
Base-Base interactions energy: -536.483
where: short stacking energy: -212.683
Base-Backbone interact. energy: -2.113
local terms energy: -270.752396
where:
bonds (distance) C4'-P energy: -50.970
bonds (distance) P-C4' energy: -49.636
flat angles C4'-P-C4' energy: -68.755
flat angles P-C4'-P energy: -42.247
tors. eta vs tors. theta energy: -59.143
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1313.021143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.021143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.747438 (E_RNA)
where:
Base-Base interactions energy: -866.369
where: short stacking energy: -384.968
Base-Backbone interact. energy: -0.148
local terms energy: -447.230443
where:
bonds (distance) C4'-P energy: -84.497
bonds (distance) P-C4' energy: -70.872
flat angles C4'-P-C4' energy: -88.649
flat angles P-C4'-P energy: -70.120
tors. eta vs tors. theta energy: -133.093
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: 2, replica: 9
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1259.026893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.026893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.791048 (E_RNA)
where:
Base-Base interactions energy: -844.580
where: short stacking energy: -339.301
Base-Backbone interact. energy: -1.532
local terms energy: -413.679422
where:
bonds (distance) C4'-P energy: -78.954
bonds (distance) P-C4' energy: -69.186
flat angles C4'-P-C4' energy: -83.017
flat angles P-C4'-P energy: -62.900
tors. eta vs tors. theta energy: -119.622
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: 3, replica: 6
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1213.540083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.540083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.627809 (E_RNA)
where:
Base-Base interactions energy: -792.987
where: short stacking energy: -318.721
Base-Backbone interact. energy: -1.339
local terms energy: -420.302600
where:
bonds (distance) C4'-P energy: -70.755
bonds (distance) P-C4' energy: -77.038
flat angles C4'-P-C4' energy: -86.985
flat angles P-C4'-P energy: -64.635
tors. eta vs tors. theta energy: -120.890
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: 4, replica: 7
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1144.118713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.118713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.383778 (E_RNA)
where:
Base-Base interactions energy: -754.297
where: short stacking energy: -322.558
Base-Backbone interact. energy: -0.679
local terms energy: -398.408163
where:
bonds (distance) C4'-P energy: -70.512
bonds (distance) P-C4' energy: -66.658
flat angles C4'-P-C4' energy: -81.212
flat angles P-C4'-P energy: -65.390
tors. eta vs tors. theta energy: -114.635
Dist. restrs. and SS energy: 9.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -1066.046147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.046147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.461326 (E_RNA)
where:
Base-Base interactions energy: -711.951
where: short stacking energy: -284.234
Base-Backbone interact. energy: -1.302
local terms energy: -354.207980
where:
bonds (distance) C4'-P energy: -78.512
bonds (distance) P-C4' energy: -54.254
flat angles C4'-P-C4' energy: -75.967
flat angles P-C4'-P energy: -50.157
tors. eta vs tors. theta energy: -95.317
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -982.744540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.744540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.843019 (E_RNA)
where:
Base-Base interactions energy: -658.854
where: short stacking energy: -245.280
Base-Backbone interact. energy: -0.837
local terms energy: -330.152149
where:
bonds (distance) C4'-P energy: -54.541
bonds (distance) P-C4' energy: -61.006
flat angles C4'-P-C4' energy: -75.578
flat angles P-C4'-P energy: -54.463
tors. eta vs tors. theta energy: -84.564
Dist. restrs. and SS energy: 7.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -1013.855130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.855130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.119464 (E_RNA)
where:
Base-Base interactions energy: -656.099
where: short stacking energy: -264.218
Base-Backbone interact. energy: -0.950
local terms energy: -359.070753
where:
bonds (distance) C4'-P energy: -74.656
bonds (distance) P-C4' energy: -74.188
flat angles C4'-P-C4' energy: -72.468
flat angles P-C4'-P energy: -53.731
tors. eta vs tors. theta energy: -84.028
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -871.694243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.694243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.636906 (E_RNA)
where:
Base-Base interactions energy: -568.397
where: short stacking energy: -237.721
Base-Backbone interact. energy: -0.032
local terms energy: -310.207725
where:
bonds (distance) C4'-P energy: -59.256
bonds (distance) P-C4' energy: -67.941
flat angles C4'-P-C4' energy: -59.488
flat angles P-C4'-P energy: -49.605
tors. eta vs tors. theta energy: -73.918
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: 9, replica: 4
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -824.985067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.985067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.567520 (E_RNA)
where:
Base-Base interactions energy: -524.190
where: short stacking energy: -205.869
Base-Backbone interact. energy: 3.430
local terms energy: -308.806609
where:
bonds (distance) C4'-P energy: -69.505
bonds (distance) P-C4' energy: -74.518
flat angles C4'-P-C4' energy: -71.241
flat angles P-C4'-P energy: -37.920
tors. eta vs tors. theta energy: -55.624
Dist. restrs. and SS energy: 4.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -785.260652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.260652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.525702 (E_RNA)
where:
Base-Base interactions energy: -496.219
where: short stacking energy: -204.979
Base-Backbone interact. energy: -1.283
local terms energy: -300.023882
where:
bonds (distance) C4'-P energy: -74.937
bonds (distance) P-C4' energy: -59.029
flat angles C4'-P-C4' energy: -61.726
flat angles P-C4'-P energy: -32.296
tors. eta vs tors. theta energy: -72.037
Dist. restrs. and SS energy: 12.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1300.200845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.200845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.313620 (E_RNA)
where:
Base-Base interactions energy: -856.012
where: short stacking energy: -360.559
Base-Backbone interact. energy: -0.144
local terms energy: -445.157583
where:
bonds (distance) C4'-P energy: -78.926
bonds (distance) P-C4' energy: -80.428
flat angles C4'-P-C4' energy: -95.057
flat angles P-C4'-P energy: -66.282
tors. eta vs tors. theta energy: -124.464
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: 2, replica: 9
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1251.678803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.678803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.604635 (E_RNA)
where:
Base-Base interactions energy: -828.007
where: short stacking energy: -336.082
Base-Backbone interact. energy: 1.179
local terms energy: -426.776794
where:
bonds (distance) C4'-P energy: -75.598
bonds (distance) P-C4' energy: -89.634
flat angles C4'-P-C4' energy: -80.176
flat angles P-C4'-P energy: -66.525
tors. eta vs tors. theta energy: -114.845
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1192.298468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.298468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.060758 (E_RNA)
where:
Base-Base interactions energy: -792.161
where: short stacking energy: -335.050
Base-Backbone interact. energy: -0.831
local terms energy: -402.068042
where:
bonds (distance) C4'-P energy: -63.152
bonds (distance) P-C4' energy: -81.346
flat angles C4'-P-C4' energy: -85.302
flat angles P-C4'-P energy: -57.643
tors. eta vs tors. theta energy: -114.625
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -1137.099240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.099240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.904981 (E_RNA)
where:
Base-Base interactions energy: -768.157
where: short stacking energy: -313.305
Base-Backbone interact. energy: 0.498
local terms energy: -374.245915
where:
bonds (distance) C4'-P energy: -62.369
bonds (distance) P-C4' energy: -64.118
flat angles C4'-P-C4' energy: -82.346
flat angles P-C4'-P energy: -59.354
tors. eta vs tors. theta energy: -106.059
Dist. restrs. and SS energy: 4.806 (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: 1
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -1094.320570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.320570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.220327 (E_RNA)
where:
Base-Base interactions energy: -718.780
where: short stacking energy: -296.503
Base-Backbone interact. energy: -0.514
local terms energy: -375.926589
where:
bonds (distance) C4'-P energy: -79.696
bonds (distance) P-C4' energy: -68.209
flat angles C4'-P-C4' energy: -72.737
flat angles P-C4'-P energy: -51.979
tors. eta vs tors. theta energy: -103.305
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: 2
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -1018.898756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.898756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.319411 (E_RNA)
where:
Base-Base interactions energy: -660.518
where: short stacking energy: -267.046
Base-Backbone interact. energy: -0.312
local terms energy: -359.489746
where:
bonds (distance) C4'-P energy: -75.686
bonds (distance) P-C4' energy: -68.793
flat angles C4'-P-C4' energy: -74.667
flat angles P-C4'-P energy: -52.713
tors. eta vs tors. theta energy: -87.632
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: 8
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -960.123337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.123337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.665041 (E_RNA)
where:
Base-Base interactions energy: -635.494
where: short stacking energy: -268.167
Base-Backbone interact. energy: -1.439
local terms energy: -329.732110
where:
bonds (distance) C4'-P energy: -61.758
bonds (distance) P-C4' energy: -71.854
flat angles C4'-P-C4' energy: -66.936
flat angles P-C4'-P energy: -39.599
tors. eta vs tors. theta energy: -89.586
Dist. restrs. and SS energy: 6.542 (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: 10
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -857.000761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.000761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.972192 (E_RNA)
where:
Base-Base interactions energy: -566.342
where: short stacking energy: -234.849
Base-Backbone interact. energy: 1.111
local terms energy: -301.740958
where:
bonds (distance) C4'-P energy: -57.062
bonds (distance) P-C4' energy: -74.950
flat angles C4'-P-C4' energy: -67.767
flat angles P-C4'-P energy: -32.096
tors. eta vs tors. theta energy: -69.866
Dist. restrs. and SS energy: 9.971 (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: 4
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -815.251376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.251376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.501441 (E_RNA)
where:
Base-Base interactions energy: -523.729
where: short stacking energy: -209.611
Base-Backbone interact. energy: -0.927
local terms energy: -295.845220
where:
bonds (distance) C4'-P energy: -65.955
bonds (distance) P-C4' energy: -61.896
flat angles C4'-P-C4' energy: -64.523
flat angles P-C4'-P energy: -47.091
tors. eta vs tors. theta energy: -56.381
Dist. restrs. and SS energy: 5.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -799.138636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.138636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.540401 (E_RNA)
where:
Base-Base interactions energy: -517.303
where: short stacking energy: -210.620
Base-Backbone interact. energy: -0.721
local terms energy: -287.516847
where:
bonds (distance) C4'-P energy: -74.777
bonds (distance) P-C4' energy: -67.408
flat angles C4'-P-C4' energy: -52.378
flat angles P-C4'-P energy: -33.974
tors. eta vs tors. theta energy: -58.979
Dist. restrs. and SS energy: 6.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1326.726814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.726814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.005687 (E_RNA)
where:
Base-Base interactions energy: -889.736
where: short stacking energy: -379.955
Base-Backbone interact. energy: 1.118
local terms energy: -440.387737
where:
bonds (distance) C4'-P energy: -75.965
bonds (distance) P-C4' energy: -79.817
flat angles C4'-P-C4' energy: -91.839
flat angles P-C4'-P energy: -61.895
tors. eta vs tors. theta energy: -130.872
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -1245.695657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.695657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.836043 (E_RNA)
where:
Base-Base interactions energy: -825.253
where: short stacking energy: -323.444
Base-Backbone interact. energy: 1.708
local terms energy: -423.290491
where:
bonds (distance) C4'-P energy: -82.415
bonds (distance) P-C4' energy: -82.042
flat angles C4'-P-C4' energy: -79.008
flat angles P-C4'-P energy: -64.427
tors. eta vs tors. theta energy: -115.398
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: 3, replica: 6
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -1209.411579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.411579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.255547 (E_RNA)
where:
Base-Base interactions energy: -813.877
where: short stacking energy: -335.563
Base-Backbone interact. energy: 0.811
local terms energy: -398.189372
where:
bonds (distance) C4'-P energy: -72.574
bonds (distance) P-C4' energy: -68.392
flat angles C4'-P-C4' energy: -85.997
flat angles P-C4'-P energy: -52.302
tors. eta vs tors. theta energy: -118.925
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: 4, replica: 7
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -1146.185885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.185885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.639084 (E_RNA)
where:
Base-Base interactions energy: -763.902
where: short stacking energy: -291.695
Base-Backbone interact. energy: -0.644
local terms energy: -389.092823
where:
bonds (distance) C4'-P energy: -61.353
bonds (distance) P-C4' energy: -73.639
flat angles C4'-P-C4' energy: -80.071
flat angles P-C4'-P energy: -60.272
tors. eta vs tors. theta energy: -113.758
Dist. restrs. and SS energy: 7.453 (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: 2
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -1076.657049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.684888 (E_RNA)
where:
Base-Base interactions energy: -695.694
where: short stacking energy: -297.372
Base-Backbone interact. energy: 0.230
local terms energy: -382.220263
where:
bonds (distance) C4'-P energy: -63.212
bonds (distance) P-C4' energy: -84.217
flat angles C4'-P-C4' energy: -83.580
flat angles P-C4'-P energy: -50.839
tors. eta vs tors. theta energy: -100.372
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -1037.131683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.131683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.703606 (E_RNA)
where:
Base-Base interactions energy: -687.873
where: short stacking energy: -269.627
Base-Backbone interact. energy: -1.405
local terms energy: -351.425423
where:
bonds (distance) C4'-P energy: -61.253
bonds (distance) P-C4' energy: -65.077
flat angles C4'-P-C4' energy: -70.401
flat angles P-C4'-P energy: -61.008
tors. eta vs tors. theta energy: -93.687
Dist. restrs. and SS energy: 3.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -1000.316206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.316206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.011799 (E_RNA)
where:
Base-Base interactions energy: -652.980
where: short stacking energy: -267.219
Base-Backbone interact. energy: -0.996
local terms energy: -353.036403
where:
bonds (distance) C4'-P energy: -73.879
bonds (distance) P-C4' energy: -57.633
flat angles C4'-P-C4' energy: -71.962
flat angles P-C4'-P energy: -51.889
tors. eta vs tors. theta energy: -97.674
Dist. restrs. and SS energy: 6.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -884.153126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.153126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.359272 (E_RNA)
where:
Base-Base interactions energy: -589.536
where: short stacking energy: -244.786
Base-Backbone interact. energy: -1.400
local terms energy: -305.423055
where:
bonds (distance) C4'-P energy: -49.402
bonds (distance) P-C4' energy: -55.910
flat angles C4'-P-C4' energy: -68.943
flat angles P-C4'-P energy: -51.230
tors. eta vs tors. theta energy: -79.937
Dist. restrs. and SS energy: 12.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -811.452509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.452509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.234567 (E_RNA)
where:
Base-Base interactions energy: -531.624
where: short stacking energy: -223.103
Base-Backbone interact. energy: 0.739
local terms energy: -289.349658
where:
bonds (distance) C4'-P energy: -70.325
bonds (distance) P-C4' energy: -67.175
flat angles C4'-P-C4' energy: -51.963
flat angles P-C4'-P energy: -37.794
tors. eta vs tors. theta energy: -62.092
Dist. restrs. and SS energy: 8.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -776.041578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.041578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.105046 (E_RNA)
where:
Base-Base interactions energy: -501.817
where: short stacking energy: -190.560
Base-Backbone interact. energy: -1.402
local terms energy: -283.885543
where:
bonds (distance) C4'-P energy: -62.339
bonds (distance) P-C4' energy: -50.351
flat angles C4'-P-C4' energy: -71.007
flat angles P-C4'-P energy: -48.921
tors. eta vs tors. theta energy: -51.268
Dist. restrs. and SS energy: 11.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1311.797589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.797589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.797196 (E_RNA)
where:
Base-Base interactions energy: -868.211
where: short stacking energy: -381.988
Base-Backbone interact. energy: -2.065
local terms energy: -442.521950
where:
bonds (distance) C4'-P energy: -76.797
bonds (distance) P-C4' energy: -77.807
flat angles C4'-P-C4' energy: -88.898
flat angles P-C4'-P energy: -69.014
tors. eta vs tors. theta energy: -130.007
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1243.720665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.720665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.411368 (E_RNA)
where:
Base-Base interactions energy: -841.450
where: short stacking energy: -341.091
Base-Backbone interact. energy: 1.648
local terms energy: -405.609430
where:
bonds (distance) C4'-P energy: -63.394
bonds (distance) P-C4' energy: -78.571
flat angles C4'-P-C4' energy: -87.631
flat angles P-C4'-P energy: -56.617
tors. eta vs tors. theta energy: -119.397
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: 3, replica: 6
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1182.666794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.666794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.706314 (E_RNA)
where:
Base-Base interactions energy: -769.532
where: short stacking energy: -343.162
Base-Backbone interact. energy: 1.352
local terms energy: -415.526093
where:
bonds (distance) C4'-P energy: -66.410
bonds (distance) P-C4' energy: -67.991
flat angles C4'-P-C4' energy: -97.068
flat angles P-C4'-P energy: -61.355
tors. eta vs tors. theta energy: -122.702
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: 217
Temperature: 1.050000
Total energy: -1178.081137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.081137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.508755 (E_RNA)
where:
Base-Base interactions energy: -782.252
where: short stacking energy: -320.831
Base-Backbone interact. energy: -1.386
local terms energy: -399.870404
where:
bonds (distance) C4'-P energy: -64.737
bonds (distance) P-C4' energy: -83.268
flat angles C4'-P-C4' energy: -86.343
flat angles P-C4'-P energy: -56.817
tors. eta vs tors. theta energy: -108.705
Dist. restrs. and SS energy: 5.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -1076.696368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.696368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.055293 (E_RNA)
where:
Base-Base interactions energy: -704.467
where: short stacking energy: -313.563
Base-Backbone interact. energy: -0.965
local terms energy: -372.623641
where:
bonds (distance) C4'-P energy: -64.891
bonds (distance) P-C4' energy: -73.180
flat angles C4'-P-C4' energy: -79.401
flat angles P-C4'-P energy: -55.520
tors. eta vs tors. theta energy: -99.632
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -1041.361676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.361676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.040327 (E_RNA)
where:
Base-Base interactions energy: -679.422
where: short stacking energy: -271.111
Base-Backbone interact. energy: -1.135
local terms energy: -362.483144
where:
bonds (distance) C4'-P energy: -70.784
bonds (distance) P-C4' energy: -69.125
flat angles C4'-P-C4' energy: -76.697
flat angles P-C4'-P energy: -53.022
tors. eta vs tors. theta energy: -92.856
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -1000.553219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.553219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.045272 (E_RNA)
where:
Base-Base interactions energy: -655.057
where: short stacking energy: -271.473
Base-Backbone interact. energy: -1.853
local terms energy: -350.135057
where:
bonds (distance) C4'-P energy: -65.659
bonds (distance) P-C4' energy: -75.510
flat angles C4'-P-C4' energy: -77.919
flat angles P-C4'-P energy: -43.049
tors. eta vs tors. theta energy: -87.998
Dist. restrs. and SS energy: 6.492 (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: 10
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -913.900347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.900347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.093170 (E_RNA)
where:
Base-Base interactions energy: -603.369
where: short stacking energy: -225.423
Base-Backbone interact. energy: -4.185
local terms energy: -315.539039
where:
bonds (distance) C4'-P energy: -65.105
bonds (distance) P-C4' energy: -59.166
flat angles C4'-P-C4' energy: -69.839
flat angles P-C4'-P energy: -47.385
tors. eta vs tors. theta energy: -74.044
Dist. restrs. and SS energy: 9.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -820.485878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.485878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.882807 (E_RNA)
where:
Base-Base interactions energy: -532.027
where: short stacking energy: -210.986
Base-Backbone interact. energy: -0.964
local terms energy: -294.891678
where:
bonds (distance) C4'-P energy: -55.538
bonds (distance) P-C4' energy: -61.381
flat angles C4'-P-C4' energy: -69.463
flat angles P-C4'-P energy: -44.217
tors. eta vs tors. theta energy: -64.292
Dist. restrs. and SS energy: 7.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -812.672130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.672130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.252969 (E_RNA)
where:
Base-Base interactions energy: -542.862
where: short stacking energy: -215.767
Base-Backbone interact. energy: 2.713
local terms energy: -284.103969
where:
bonds (distance) C4'-P energy: -58.977
bonds (distance) P-C4' energy: -67.639
flat angles C4'-P-C4' energy: -61.085
flat angles P-C4'-P energy: -37.174
tors. eta vs tors. theta energy: -59.229
Dist. restrs. and SS energy: 11.581 (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: 218
Temperature: 0.900000
Total energy: -1324.111369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.111369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.752162 (E_RNA)
where:
Base-Base interactions energy: -896.973
where: short stacking energy: -376.628
Base-Backbone interact. energy: -2.876
local terms energy: -424.902692
where:
bonds (distance) C4'-P energy: -69.672
bonds (distance) P-C4' energy: -78.975
flat angles C4'-P-C4' energy: -84.180
flat angles P-C4'-P energy: -69.195
tors. eta vs tors. theta energy: -122.881
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: 5
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1276.670501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.670501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.325997 (E_RNA)
where:
Base-Base interactions energy: -848.452
where: short stacking energy: -375.688
Base-Backbone interact. energy: -0.547
local terms energy: -429.326539
where:
bonds (distance) C4'-P energy: -73.578
bonds (distance) P-C4' energy: -80.832
flat angles C4'-P-C4' energy: -84.063
flat angles P-C4'-P energy: -63.091
tors. eta vs tors. theta energy: -127.763
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1205.399390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.399390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.926921 (E_RNA)
where:
Base-Base interactions energy: -815.937
where: short stacking energy: -334.123
Base-Backbone interact. energy: -0.945
local terms energy: -396.045658
where:
bonds (distance) C4'-P energy: -64.115
bonds (distance) P-C4' energy: -83.445
flat angles C4'-P-C4' energy: -87.392
flat angles P-C4'-P energy: -47.480
tors. eta vs tors. theta energy: -113.615
Dist. restrs. and SS energy: 7.528 (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: 6
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -1153.532795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.532795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.434201 (E_RNA)
where:
Base-Base interactions energy: -752.656
where: short stacking energy: -312.897
Base-Backbone interact. energy: 0.846
local terms energy: -402.624829
where:
bonds (distance) C4'-P energy: -76.611
bonds (distance) P-C4' energy: -77.598
flat angles C4'-P-C4' energy: -83.909
flat angles P-C4'-P energy: -61.213
tors. eta vs tors. theta energy: -103.294
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: 5, replica: 1
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -1083.058792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.058792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.003612 (E_RNA)
where:
Base-Base interactions energy: -704.568
where: short stacking energy: -292.383
Base-Backbone interact. energy: 0.586
local terms energy: -380.021658
where:
bonds (distance) C4'-P energy: -68.882
bonds (distance) P-C4' energy: -78.649
flat angles C4'-P-C4' energy: -75.244
flat angles P-C4'-P energy: -51.539
tors. eta vs tors. theta energy: -105.707
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: 6, replica: 2
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -1027.958252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.958252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.606254 (E_RNA)
where:
Base-Base interactions energy: -680.967
where: short stacking energy: -293.047
Base-Backbone interact. energy: -0.500
local terms energy: -347.139979
where:
bonds (distance) C4'-P energy: -63.197
bonds (distance) P-C4' energy: -59.844
flat angles C4'-P-C4' energy: -74.855
flat angles P-C4'-P energy: -58.045
tors. eta vs tors. theta energy: -91.199
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -984.420369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.420369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.955458 (E_RNA)
where:
Base-Base interactions energy: -642.488
where: short stacking energy: -271.574
Base-Backbone interact. energy: -2.898
local terms energy: -345.569390
where:
bonds (distance) C4'-P energy: -70.652
bonds (distance) P-C4' energy: -76.710
flat angles C4'-P-C4' energy: -61.930
flat angles P-C4'-P energy: -50.248
tors. eta vs tors. theta energy: -86.029
Dist. restrs. and SS energy: 6.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -947.739923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.739923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.261452 (E_RNA)
where:
Base-Base interactions energy: -616.758
where: short stacking energy: -259.644
Base-Backbone interact. energy: 0.629
local terms energy: -338.132905
where:
bonds (distance) C4'-P energy: -61.741
bonds (distance) P-C4' energy: -74.627
flat angles C4'-P-C4' energy: -75.299
flat angles P-C4'-P energy: -45.877
tors. eta vs tors. theta energy: -80.589
Dist. restrs. and SS energy: 6.522 (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: 3
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -818.129847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.129847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.855242 (E_RNA)
where:
Base-Base interactions energy: -534.922
where: short stacking energy: -205.567
Base-Backbone interact. energy: -0.772
local terms energy: -289.160891
where:
bonds (distance) C4'-P energy: -62.256
bonds (distance) P-C4' energy: -69.870
flat angles C4'-P-C4' energy: -59.982
flat angles P-C4'-P energy: -47.570
tors. eta vs tors. theta energy: -49.484
Dist. restrs. and SS energy: 6.725 (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: 4
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -814.890217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.890217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.114407 (E_RNA)
where:
Base-Base interactions energy: -549.637
where: short stacking energy: -200.870
Base-Backbone interact. energy: 0.011
local terms energy: -268.488793
where:
bonds (distance) C4'-P energy: -55.787
bonds (distance) P-C4' energy: -55.672
flat angles C4'-P-C4' energy: -62.918
flat angles P-C4'-P energy: -38.491
tors. eta vs tors. theta energy: -55.620
Dist. restrs. and SS energy: 3.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1319.462642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.462642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.958888 (E_RNA)
where:
Base-Base interactions energy: -870.653
where: short stacking energy: -353.724
Base-Backbone interact. energy: -3.346
local terms energy: -446.959828
where:
bonds (distance) C4'-P energy: -83.085
bonds (distance) P-C4' energy: -84.682
flat angles C4'-P-C4' energy: -95.116
flat angles P-C4'-P energy: -63.419
tors. eta vs tors. theta energy: -120.658
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: 2, replica: 5
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1265.907067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.907067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.908639 (E_RNA)
where:
Base-Base interactions energy: -845.480
where: short stacking energy: -369.070
Base-Backbone interact. energy: 0.491
local terms energy: -421.919287
where:
bonds (distance) C4'-P energy: -78.114
bonds (distance) P-C4' energy: -69.104
flat angles C4'-P-C4' energy: -83.315
flat angles P-C4'-P energy: -56.345
tors. eta vs tors. theta energy: -135.042
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1216.905691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.905691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.141346 (E_RNA)
where:
Base-Base interactions energy: -796.185
where: short stacking energy: -325.171
Base-Backbone interact. energy: 2.922
local terms energy: -428.878748
where:
bonds (distance) C4'-P energy: -80.241
bonds (distance) P-C4' energy: -78.994
flat angles C4'-P-C4' energy: -86.715
flat angles P-C4'-P energy: -60.370
tors. eta vs tors. theta energy: -122.558
Dist. restrs. and SS energy: 5.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -1146.694453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.694453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.467050 (E_RNA)
where:
Base-Base interactions energy: -758.340
where: short stacking energy: -318.585
Base-Backbone interact. energy: -1.650
local terms energy: -387.476871
where:
bonds (distance) C4'-P energy: -70.628
bonds (distance) P-C4' energy: -77.850
flat angles C4'-P-C4' energy: -78.870
flat angles P-C4'-P energy: -47.875
tors. eta vs tors. theta energy: -112.253
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: 5, replica: 1
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -1090.908366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.908366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.925561 (E_RNA)
where:
Base-Base interactions energy: -710.517
where: short stacking energy: -294.514
Base-Backbone interact. energy: -0.723
local terms energy: -381.685419
where:
bonds (distance) C4'-P energy: -76.012
bonds (distance) P-C4' energy: -61.608
flat angles C4'-P-C4' energy: -78.717
flat angles P-C4'-P energy: -61.871
tors. eta vs tors. theta energy: -103.478
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -1064.157077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.157077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.642345 (E_RNA)
where:
Base-Base interactions energy: -692.935
where: short stacking energy: -289.428
Base-Backbone interact. energy: 0.147
local terms energy: -372.854936
where:
bonds (distance) C4'-P energy: -65.386
bonds (distance) P-C4' energy: -69.940
flat angles C4'-P-C4' energy: -89.592
flat angles P-C4'-P energy: -50.856
tors. eta vs tors. theta energy: -97.081
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -977.751909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.751909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.426617 (E_RNA)
where:
Base-Base interactions energy: -646.791
where: short stacking energy: -275.982
Base-Backbone interact. energy: 0.167
local terms energy: -336.802658
where:
bonds (distance) C4'-P energy: -62.389
bonds (distance) P-C4' energy: -59.424
flat angles C4'-P-C4' energy: -69.338
flat angles P-C4'-P energy: -47.518
tors. eta vs tors. theta energy: -98.134
Dist. restrs. and SS energy: 5.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -934.001805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.001805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.698122 (E_RNA)
where:
Base-Base interactions energy: -660.377
where: short stacking energy: -269.742
Base-Backbone interact. energy: -0.570
local terms energy: -277.750916
where:
bonds (distance) C4'-P energy: -49.966
bonds (distance) P-C4' energy: -52.200
flat angles C4'-P-C4' energy: -57.132
flat angles P-C4'-P energy: -53.528
tors. eta vs tors. theta energy: -64.925
Dist. restrs. and SS energy: 4.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -829.216152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.216152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.961897 (E_RNA)
where:
Base-Base interactions energy: -528.421
where: short stacking energy: -201.103
Base-Backbone interact. energy: -0.752
local terms energy: -306.788109
where:
bonds (distance) C4'-P energy: -70.182
bonds (distance) P-C4' energy: -52.512
flat angles C4'-P-C4' energy: -75.062
flat angles P-C4'-P energy: -42.256
tors. eta vs tors. theta energy: -66.776
Dist. restrs. and SS energy: 6.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -808.309773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.309773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.632198 (E_RNA)
where:
Base-Base interactions energy: -529.214
where: short stacking energy: -205.754
Base-Backbone interact. energy: -1.437
local terms energy: -282.980898
where:
bonds (distance) C4'-P energy: -58.799
bonds (distance) P-C4' energy: -63.387
flat angles C4'-P-C4' energy: -62.329
flat angles P-C4'-P energy: -43.351
tors. eta vs tors. theta energy: -55.115
Dist. restrs. and SS energy: 5.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1286.439088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.439088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.644101 (E_RNA)
where:
Base-Base interactions energy: -845.764
where: short stacking energy: -376.033
Base-Backbone interact. energy: -0.236
local terms energy: -441.644446
where:
bonds (distance) C4'-P energy: -77.341
bonds (distance) P-C4' energy: -87.851
flat angles C4'-P-C4' energy: -84.030
flat angles P-C4'-P energy: -62.251
tors. eta vs tors. theta energy: -130.172
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: 2, replica: 9
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1276.424882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.424882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.802234 (E_RNA)
where:
Base-Base interactions energy: -859.712
where: short stacking energy: -345.411
Base-Backbone interact. energy: -1.580
local terms energy: -415.510051
where:
bonds (distance) C4'-P energy: -84.694
bonds (distance) P-C4' energy: -62.122
flat angles C4'-P-C4' energy: -93.911
flat angles P-C4'-P energy: -58.987
tors. eta vs tors. theta energy: -115.796
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: 6
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1196.306105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.306105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.527713 (E_RNA)
where:
Base-Base interactions energy: -778.784
where: short stacking energy: -349.469
Base-Backbone interact. energy: -0.306
local terms energy: -419.437819
where:
bonds (distance) C4'-P energy: -74.968
bonds (distance) P-C4' energy: -79.778
flat angles C4'-P-C4' energy: -82.681
flat angles P-C4'-P energy: -51.514
tors. eta vs tors. theta energy: -130.498
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1165.777983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.777983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.477651 (E_RNA)
where:
Base-Base interactions energy: -779.441
where: short stacking energy: -328.265
Base-Backbone interact. energy: 0.097
local terms energy: -394.133895
where:
bonds (distance) C4'-P energy: -60.814
bonds (distance) P-C4' energy: -82.570
flat angles C4'-P-C4' energy: -84.507
flat angles P-C4'-P energy: -63.807
tors. eta vs tors. theta energy: -102.436
Dist. restrs. and SS energy: 7.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -1081.470936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.470936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.445721 (E_RNA)
where:
Base-Base interactions energy: -714.441
where: short stacking energy: -300.359
Base-Backbone interact. energy: -1.181
local terms energy: -367.823912
where:
bonds (distance) C4'-P energy: -60.119
bonds (distance) P-C4' energy: -72.318
flat angles C4'-P-C4' energy: -78.968
flat angles P-C4'-P energy: -58.124
tors. eta vs tors. theta energy: -98.296
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -1052.341994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.341994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.336787 (E_RNA)
where:
Base-Base interactions energy: -686.341
where: short stacking energy: -302.273
Base-Backbone interact. energy: -1.540
local terms energy: -367.455354
where:
bonds (distance) C4'-P energy: -55.153
bonds (distance) P-C4' energy: -72.763
flat angles C4'-P-C4' energy: -87.374
flat angles P-C4'-P energy: -48.654
tors. eta vs tors. theta energy: -103.511
Dist. restrs. and SS energy: 2.995 (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: 220
Temperature: 1.200000
Total energy: -993.371787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.371787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.729796 (E_RNA)
where:
Base-Base interactions energy: -663.258
where: short stacking energy: -263.830
Base-Backbone interact. energy: -0.813
local terms energy: -335.658633
where:
bonds (distance) C4'-P energy: -71.452
bonds (distance) P-C4' energy: -61.659
flat angles C4'-P-C4' energy: -74.302
flat angles P-C4'-P energy: -51.015
tors. eta vs tors. theta energy: -77.230
Dist. restrs. and SS energy: 6.358 (S_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: 220
Temperature: 1.250000
Total energy: -930.262783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.262783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.540382 (E_RNA)
where:
Base-Base interactions energy: -609.644
where: short stacking energy: -257.083
Base-Backbone interact. energy: -0.549
local terms energy: -323.347398
where:
bonds (distance) C4'-P energy: -64.661
bonds (distance) P-C4' energy: -61.997
flat angles C4'-P-C4' energy: -76.236
flat angles P-C4'-P energy: -38.174
tors. eta vs tors. theta energy: -82.280
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -888.423560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.423560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.640007 (E_RNA)
where:
Base-Base interactions energy: -592.380
where: short stacking energy: -230.746
Base-Backbone interact. energy: 1.885
local terms energy: -305.144881
where:
bonds (distance) C4'-P energy: -49.975
bonds (distance) P-C4' energy: -70.103
flat angles C4'-P-C4' energy: -64.100
flat angles P-C4'-P energy: -50.864
tors. eta vs tors. theta energy: -70.103
Dist. restrs. and SS energy: 7.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -819.805850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.805850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.340196 (E_RNA)
where:
Base-Base interactions energy: -527.650
where: short stacking energy: -206.252
Base-Backbone interact. energy: -3.407
local terms energy: -295.284020
where:
bonds (distance) C4'-P energy: -58.894
bonds (distance) P-C4' energy: -61.559
flat angles C4'-P-C4' energy: -70.553
flat angles P-C4'-P energy: -41.416
tors. eta vs tors. theta energy: -62.862
Dist. restrs. and SS energy: 6.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1294.330860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.330860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.283145 (E_RNA)
where:
Base-Base interactions energy: -855.155
where: short stacking energy: -366.250
Base-Backbone interact. energy: 2.427
local terms energy: -442.554696
where:
bonds (distance) C4'-P energy: -76.917
bonds (distance) P-C4' energy: -78.665
flat angles C4'-P-C4' energy: -91.398
flat angles P-C4'-P energy: -64.259
tors. eta vs tors. theta energy: -131.316
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: 2, replica: 9
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1284.117092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.117092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.508144 (E_RNA)
where:
Base-Base interactions energy: -864.580
where: short stacking energy: -354.004
Base-Backbone interact. energy: -1.502
local terms energy: -418.426146
where:
bonds (distance) C4'-P energy: -78.193
bonds (distance) P-C4' energy: -70.809
flat angles C4'-P-C4' energy: -89.196
flat angles P-C4'-P energy: -60.972
tors. eta vs tors. theta energy: -119.256
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: 6
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1202.198093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.198093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.483980 (E_RNA)
where:
Base-Base interactions energy: -784.580
where: short stacking energy: -347.548
Base-Backbone interact. energy: -0.821
local terms energy: -418.083490
where:
bonds (distance) C4'-P energy: -71.139
bonds (distance) P-C4' energy: -83.527
flat angles C4'-P-C4' energy: -88.885
flat angles P-C4'-P energy: -57.509
tors. eta vs tors. theta energy: -117.024
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: 4, replica: 7
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1187.417676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.417676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.091014 (E_RNA)
where:
Base-Base interactions energy: -780.549
where: short stacking energy: -323.891
Base-Backbone interact. energy: -0.317
local terms energy: -410.224393
where:
bonds (distance) C4'-P energy: -82.526
bonds (distance) P-C4' energy: -77.127
flat angles C4'-P-C4' energy: -77.769
flat angles P-C4'-P energy: -57.275
tors. eta vs tors. theta energy: -115.527
Dist. restrs. and SS energy: 3.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -1126.029523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.029523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.829827 (E_RNA)
where:
Base-Base interactions energy: -747.425
where: short stacking energy: -297.290
Base-Backbone interact. energy: 0.005
local terms energy: -379.409337
where:
bonds (distance) C4'-P energy: -76.839
bonds (distance) P-C4' energy: -70.355
flat angles C4'-P-C4' energy: -84.145
flat angles P-C4'-P energy: -44.319
tors. eta vs tors. theta energy: -103.751
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -1054.772792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.772792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.553929 (E_RNA)
where:
Base-Base interactions energy: -685.659
where: short stacking energy: -281.916
Base-Backbone interact. energy: -0.648
local terms energy: -370.247859
where:
bonds (distance) C4'-P energy: -63.409
bonds (distance) P-C4' energy: -72.778
flat angles C4'-P-C4' energy: -76.051
flat angles P-C4'-P energy: -53.745
tors. eta vs tors. theta energy: -104.265
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: 8
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -998.811372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.811372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.532989 (E_RNA)
where:
Base-Base interactions energy: -659.020
where: short stacking energy: -271.095
Base-Backbone interact. energy: 1.069
local terms energy: -350.582079
where:
bonds (distance) C4'-P energy: -73.886
bonds (distance) P-C4' energy: -69.038
flat angles C4'-P-C4' energy: -73.327
flat angles P-C4'-P energy: -44.526
tors. eta vs tors. theta energy: -89.805
Dist. restrs. and SS energy: 9.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -920.064475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.064475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.161295 (E_RNA)
where:
Base-Base interactions energy: -596.636
where: short stacking energy: -238.258
Base-Backbone interact. energy: -0.890
local terms energy: -328.635498
where:
bonds (distance) C4'-P energy: -65.950
bonds (distance) P-C4' energy: -72.080
flat angles C4'-P-C4' energy: -70.937
flat angles P-C4'-P energy: -48.389
tors. eta vs tors. theta energy: -71.279
Dist. restrs. and SS energy: 6.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -830.291025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.291025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.543489 (E_RNA)
where:
Base-Base interactions energy: -550.245
where: short stacking energy: -222.512
Base-Backbone interact. energy: 1.602
local terms energy: -287.900529
where:
bonds (distance) C4'-P energy: -51.780
bonds (distance) P-C4' energy: -61.159
flat angles C4'-P-C4' energy: -63.609
flat angles P-C4'-P energy: -47.305
tors. eta vs tors. theta energy: -64.047
Dist. restrs. and SS energy: 6.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -787.575369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.575369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.956251 (E_RNA)
where:
Base-Base interactions energy: -528.538
where: short stacking energy: -178.250
Base-Backbone interact. energy: 0.242
local terms energy: -267.660798
where:
bonds (distance) C4'-P energy: -61.788
bonds (distance) P-C4' energy: -57.602
flat angles C4'-P-C4' energy: -53.568
flat angles P-C4'-P energy: -43.701
tors. eta vs tors. theta energy: -51.002
Dist. restrs. and SS energy: 8.381 (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: 5
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1277.876710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.876710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.745629 (E_RNA)
where:
Base-Base interactions energy: -842.392
where: short stacking energy: -379.497
Base-Backbone interact. energy: -0.250
local terms energy: -436.104374
where:
bonds (distance) C4'-P energy: -77.022
bonds (distance) P-C4' energy: -75.593
flat angles C4'-P-C4' energy: -85.730
flat angles P-C4'-P energy: -64.591
tors. eta vs tors. theta energy: -133.168
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: 9
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1300.139131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.139131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.657018 (E_RNA)
where:
Base-Base interactions energy: -878.972
where: short stacking energy: -366.491
Base-Backbone interact. energy: -4.092
local terms energy: -418.592600
where:
bonds (distance) C4'-P energy: -75.686
bonds (distance) P-C4' energy: -74.857
flat angles C4'-P-C4' energy: -83.306
flat angles P-C4'-P energy: -61.933
tors. eta vs tors. theta energy: -122.811
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1185.363837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.363837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.590604 (E_RNA)
where:
Base-Base interactions energy: -806.016
where: short stacking energy: -324.063
Base-Backbone interact. energy: 1.532
local terms energy: -387.106960
where:
bonds (distance) C4'-P energy: -66.603
bonds (distance) P-C4' energy: -68.218
flat angles C4'-P-C4' energy: -82.592
flat angles P-C4'-P energy: -61.863
tors. eta vs tors. theta energy: -107.832
Dist. restrs. and SS energy: 6.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1177.449589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.449589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.654115 (E_RNA)
where:
Base-Base interactions energy: -788.062
where: short stacking energy: -340.060
Base-Backbone interact. energy: -0.620
local terms energy: -390.972115
where:
bonds (distance) C4'-P energy: -63.365
bonds (distance) P-C4' energy: -66.613
flat angles C4'-P-C4' energy: -90.124
flat angles P-C4'-P energy: -58.431
tors. eta vs tors. theta energy: -112.438
Dist. restrs. and SS energy: 2.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -1169.147664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.147664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.548133 (E_RNA)
where:
Base-Base interactions energy: -758.026
where: short stacking energy: -318.957
Base-Backbone interact. energy: -1.306
local terms energy: -410.215728
where:
bonds (distance) C4'-P energy: -78.180
bonds (distance) P-C4' energy: -65.853
flat angles C4'-P-C4' energy: -87.081
flat angles P-C4'-P energy: -59.306
tors. eta vs tors. theta energy: -119.795
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -1015.147011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.147011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.180323 (E_RNA)
where:
Base-Base interactions energy: -658.907
where: short stacking energy: -271.430
Base-Backbone interact. energy: 4.042
local terms energy: -362.314987
where:
bonds (distance) C4'-P energy: -78.559
bonds (distance) P-C4' energy: -60.670
flat angles C4'-P-C4' energy: -76.071
flat angles P-C4'-P energy: -50.957
tors. eta vs tors. theta energy: -96.057
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -962.881299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.881299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.233799 (E_RNA)
where:
Base-Base interactions energy: -633.137
where: short stacking energy: -235.484
Base-Backbone interact. energy: -1.695
local terms energy: -336.402315
where:
bonds (distance) C4'-P energy: -73.479
bonds (distance) P-C4' energy: -67.435
flat angles C4'-P-C4' energy: -72.011
flat angles P-C4'-P energy: -44.537
tors. eta vs tors. theta energy: -78.940
Dist. restrs. and SS energy: 8.353 (S_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: -913.340848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.340848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.350038 (E_RNA)
where:
Base-Base interactions energy: -614.934
where: short stacking energy: -262.229
Base-Backbone interact. energy: 0.060
local terms energy: -305.476204
where:
bonds (distance) C4'-P energy: -56.552
bonds (distance) P-C4' energy: -49.639
flat angles C4'-P-C4' energy: -73.439
flat angles P-C4'-P energy: -45.266
tors. eta vs tors. theta energy: -80.581
Dist. restrs. and SS energy: 7.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -830.951135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.951135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.512427 (E_RNA)
where:
Base-Base interactions energy: -525.404
where: short stacking energy: -218.224
Base-Backbone interact. energy: -2.324
local terms energy: -308.784599
where:
bonds (distance) C4'-P energy: -65.934
bonds (distance) P-C4' energy: -57.142
flat angles C4'-P-C4' energy: -70.844
flat angles P-C4'-P energy: -35.054
tors. eta vs tors. theta energy: -79.811
Dist. restrs. and SS energy: 5.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -833.981114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.981114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.308402 (E_RNA)
where:
Base-Base interactions energy: -537.771
where: short stacking energy: -213.000
Base-Backbone interact. energy: 0.374
local terms energy: -303.911231
where:
bonds (distance) C4'-P energy: -64.111
bonds (distance) P-C4' energy: -68.644
flat angles C4'-P-C4' energy: -56.787
flat angles P-C4'-P energy: -52.349
tors. eta vs tors. theta energy: -62.021
Dist. restrs. and SS energy: 7.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1283.816461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.816461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.378952 (E_RNA)
where:
Base-Base interactions energy: -843.104
where: short stacking energy: -376.951
Base-Backbone interact. energy: -1.170
local terms energy: -440.105053
where:
bonds (distance) C4'-P energy: -72.042
bonds (distance) P-C4' energy: -87.776
flat angles C4'-P-C4' energy: -85.390
flat angles P-C4'-P energy: -64.798
tors. eta vs tors. theta energy: -130.099
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1277.792862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.792862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.300279 (E_RNA)
where:
Base-Base interactions energy: -855.049
where: short stacking energy: -340.185
Base-Backbone interact. energy: -1.510
local terms energy: -422.740695
where:
bonds (distance) C4'-P energy: -79.538
bonds (distance) P-C4' energy: -78.966
flat angles C4'-P-C4' energy: -79.065
flat angles P-C4'-P energy: -65.505
tors. eta vs tors. theta energy: -119.666
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -1206.065725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.065725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.001239 (E_RNA)
where:
Base-Base interactions energy: -804.580
where: short stacking energy: -345.932
Base-Backbone interact. energy: -0.576
local terms energy: -405.845260
where:
bonds (distance) C4'-P energy: -63.786
bonds (distance) P-C4' energy: -80.178
flat angles C4'-P-C4' energy: -79.103
flat angles P-C4'-P energy: -57.817
tors. eta vs tors. theta energy: -124.961
Dist. restrs. and SS energy: 4.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1159.828549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.828549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.197092 (E_RNA)
where:
Base-Base interactions energy: -777.023
where: short stacking energy: -305.921
Base-Backbone interact. energy: -1.207
local terms energy: -382.967033
where:
bonds (distance) C4'-P energy: -74.248
bonds (distance) P-C4' energy: -78.333
flat angles C4'-P-C4' energy: -76.389
flat angles P-C4'-P energy: -52.492
tors. eta vs tors. theta energy: -101.505
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: 1
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -1074.360079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.360079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.176844 (E_RNA)
where:
Base-Base interactions energy: -697.085
where: short stacking energy: -270.997
Base-Backbone interact. energy: 2.591
local terms energy: -381.682773
where:
bonds (distance) C4'-P energy: -84.385
bonds (distance) P-C4' energy: -66.003
flat angles C4'-P-C4' energy: -80.718
flat angles P-C4'-P energy: -56.201
tors. eta vs tors. theta energy: -94.376
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -999.881729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.881729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.472136 (E_RNA)
where:
Base-Base interactions energy: -637.054
where: short stacking energy: -267.804
Base-Backbone interact. energy: 0.011
local terms energy: -364.429285
where:
bonds (distance) C4'-P energy: -72.804
bonds (distance) P-C4' energy: -60.673
flat angles C4'-P-C4' energy: -87.055
flat angles P-C4'-P energy: -40.055
tors. eta vs tors. theta energy: -103.842
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -943.569316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.569316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.415811 (E_RNA)
where:
Base-Base interactions energy: -620.122
where: short stacking energy: -240.113
Base-Backbone interact. energy: -1.485
local terms energy: -329.809487
where:
bonds (distance) C4'-P energy: -64.140
bonds (distance) P-C4' energy: -67.881
flat angles C4'-P-C4' energy: -66.928
flat angles P-C4'-P energy: -51.035
tors. eta vs tors. theta energy: -79.825
Dist. restrs. and SS energy: 7.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -841.979670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.979670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.158203 (E_RNA)
where:
Base-Base interactions energy: -541.537
where: short stacking energy: -223.150
Base-Backbone interact. energy: -1.575
local terms energy: -308.046481
where:
bonds (distance) C4'-P energy: -69.757
bonds (distance) P-C4' energy: -72.040
flat angles C4'-P-C4' energy: -66.489
flat angles P-C4'-P energy: -53.034
tors. eta vs tors. theta energy: -46.726
Dist. restrs. and SS energy: 9.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -856.846752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.846752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.040075 (E_RNA)
where:
Base-Base interactions energy: -559.045
where: short stacking energy: -224.615
Base-Backbone interact. energy: 1.234
local terms energy: -305.229050
where:
bonds (distance) C4'-P energy: -54.665
bonds (distance) P-C4' energy: -79.356
flat angles C4'-P-C4' energy: -61.825
flat angles P-C4'-P energy: -34.564
tors. eta vs tors. theta energy: -74.818
Dist. restrs. and SS energy: 6.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -813.529463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.529463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.688439 (E_RNA)
where:
Base-Base interactions energy: -527.856
where: short stacking energy: -218.995
Base-Backbone interact. energy: -1.736
local terms energy: -288.096882
where:
bonds (distance) C4'-P energy: -52.197
bonds (distance) P-C4' energy: -56.933
flat angles C4'-P-C4' energy: -65.626
flat angles P-C4'-P energy: -47.757
tors. eta vs tors. theta energy: -65.584
Dist. restrs. and SS energy: 4.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1322.658147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.658147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.535067 (E_RNA)
where:
Base-Base interactions energy: -896.146
where: short stacking energy: -359.457
Base-Backbone interact. energy: -0.698
local terms energy: -426.690594
where:
bonds (distance) C4'-P energy: -74.628
bonds (distance) P-C4' energy: -78.164
flat angles C4'-P-C4' energy: -91.084
flat angles P-C4'-P energy: -63.326
tors. eta vs tors. theta energy: -119.489
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: 2, replica: 5
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1260.966914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.966914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.871478 (E_RNA)
where:
Base-Base interactions energy: -824.918
where: short stacking energy: -349.784
Base-Backbone interact. energy: -0.560
local terms energy: -436.392775
where:
bonds (distance) C4'-P energy: -86.885
bonds (distance) P-C4' energy: -81.704
flat angles C4'-P-C4' energy: -84.696
flat angles P-C4'-P energy: -62.825
tors. eta vs tors. theta energy: -120.282
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1182.770128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.770128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.738834 (E_RNA)
where:
Base-Base interactions energy: -796.308
where: short stacking energy: -324.000
Base-Backbone interact. energy: -0.658
local terms energy: -390.773629
where:
bonds (distance) C4'-P energy: -71.463
bonds (distance) P-C4' energy: -76.739
flat angles C4'-P-C4' energy: -78.041
flat angles P-C4'-P energy: -57.322
tors. eta vs tors. theta energy: -107.209
Dist. restrs. and SS energy: 4.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1133.582725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.582725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.152345 (E_RNA)
where:
Base-Base interactions energy: -761.212
where: short stacking energy: -316.693
Base-Backbone interact. energy: 0.122
local terms energy: -374.061914
where:
bonds (distance) C4'-P energy: -53.987
bonds (distance) P-C4' energy: -69.755
flat angles C4'-P-C4' energy: -79.027
flat angles P-C4'-P energy: -61.520
tors. eta vs tors. theta energy: -109.773
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -1063.234834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.234834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.530358 (E_RNA)
where:
Base-Base interactions energy: -683.645
where: short stacking energy: -296.845
Base-Backbone interact. energy: 1.645
local terms energy: -382.530534
where:
bonds (distance) C4'-P energy: -70.409
bonds (distance) P-C4' energy: -85.705
flat angles C4'-P-C4' energy: -82.341
flat angles P-C4'-P energy: -42.707
tors. eta vs tors. theta energy: -101.368
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -1037.587662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.587662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.679408 (E_RNA)
where:
Base-Base interactions energy: -668.458
where: short stacking energy: -288.886
Base-Backbone interact. energy: -1.827
local terms energy: -373.394384
where:
bonds (distance) C4'-P energy: -68.542
bonds (distance) P-C4' energy: -72.285
flat angles C4'-P-C4' energy: -83.407
flat angles P-C4'-P energy: -51.852
tors. eta vs tors. theta energy: -97.309
Dist. restrs. and SS energy: 6.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -947.286610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.286610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.267619 (E_RNA)
where:
Base-Base interactions energy: -615.226
where: short stacking energy: -243.680
Base-Backbone interact. energy: 2.964
local terms energy: -347.005968
where:
bonds (distance) C4'-P energy: -75.547
bonds (distance) P-C4' energy: -74.836
flat angles C4'-P-C4' energy: -72.237
flat angles P-C4'-P energy: -49.307
tors. eta vs tors. theta energy: -75.079
Dist. restrs. and SS energy: 11.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -844.770019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.770019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.077489 (E_RNA)
where:
Base-Base interactions energy: -531.557
where: short stacking energy: -235.071
Base-Backbone interact. energy: 1.526
local terms energy: -319.045896
where:
bonds (distance) C4'-P energy: -60.568
bonds (distance) P-C4' energy: -74.017
flat angles C4'-P-C4' energy: -79.863
flat angles P-C4'-P energy: -33.472
tors. eta vs tors. theta energy: -71.126
Dist. restrs. and SS energy: 4.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -867.847741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.847741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.536846 (E_RNA)
where:
Base-Base interactions energy: -570.638
where: short stacking energy: -230.270
Base-Backbone interact. energy: -0.369
local terms energy: -311.530268
where:
bonds (distance) C4'-P energy: -59.532
bonds (distance) P-C4' energy: -67.222
flat angles C4'-P-C4' energy: -71.228
flat angles P-C4'-P energy: -40.505
tors. eta vs tors. theta energy: -73.044
Dist. restrs. and SS energy: 14.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -821.779725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.779725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.345890 (E_RNA)
where:
Base-Base interactions energy: -525.734
where: short stacking energy: -206.216
Base-Backbone interact. energy: -0.948
local terms energy: -305.664098
where:
bonds (distance) C4'-P energy: -66.898
bonds (distance) P-C4' energy: -65.030
flat angles C4'-P-C4' energy: -73.669
flat angles P-C4'-P energy: -37.667
tors. eta vs tors. theta energy: -62.399
Dist. restrs. and SS energy: 10.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1304.893756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.893756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.474582 (E_RNA)
where:
Base-Base interactions energy: -866.489
where: short stacking energy: -361.484
Base-Backbone interact. energy: 1.136
local terms energy: -440.121152
where:
bonds (distance) C4'-P energy: -79.496
bonds (distance) P-C4' energy: -80.069
flat angles C4'-P-C4' energy: -94.625
flat angles P-C4'-P energy: -66.501
tors. eta vs tors. theta energy: -119.429
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: 5
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -1254.564970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.564970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.870384 (E_RNA)
where:
Base-Base interactions energy: -831.949
where: short stacking energy: -346.408
Base-Backbone interact. energy: 1.920
local terms energy: -425.841154
where:
bonds (distance) C4'-P energy: -73.462
bonds (distance) P-C4' energy: -75.933
flat angles C4'-P-C4' energy: -87.661
flat angles P-C4'-P energy: -59.931
tors. eta vs tors. theta energy: -128.853
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: 3, replica: 7
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1173.879557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.879557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.960989 (E_RNA)
where:
Base-Base interactions energy: -762.840
where: short stacking energy: -318.677
Base-Backbone interact. energy: 1.230
local terms energy: -417.351470
where:
bonds (distance) C4'-P energy: -77.006
bonds (distance) P-C4' energy: -81.791
flat angles C4'-P-C4' energy: -83.964
flat angles P-C4'-P energy: -58.089
tors. eta vs tors. theta energy: -116.501
Dist. restrs. and SS energy: 5.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -1137.125456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.125456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.314844 (E_RNA)
where:
Base-Base interactions energy: -766.362
where: short stacking energy: -312.055
Base-Backbone interact. energy: 1.922
local terms energy: -373.874788
where:
bonds (distance) C4'-P energy: -69.448
bonds (distance) P-C4' energy: -69.933
flat angles C4'-P-C4' energy: -69.638
flat angles P-C4'-P energy: -57.607
tors. eta vs tors. theta energy: -107.249
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1040.903724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.903724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.120902 (E_RNA)
where:
Base-Base interactions energy: -675.497
where: short stacking energy: -273.634
Base-Backbone interact. energy: -0.803
local terms energy: -366.821773
where:
bonds (distance) C4'-P energy: -81.526
bonds (distance) P-C4' energy: -73.807
flat angles C4'-P-C4' energy: -77.704
flat angles P-C4'-P energy: -42.044
tors. eta vs tors. theta energy: -91.741
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: 6, replica: 1
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -1067.724999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.724999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.518950 (E_RNA)
where:
Base-Base interactions energy: -704.144
where: short stacking energy: -288.925
Base-Backbone interact. energy: 0.282
local terms energy: -365.657173
where:
bonds (distance) C4'-P energy: -59.985
bonds (distance) P-C4' energy: -65.980
flat angles C4'-P-C4' energy: -79.324
flat angles P-C4'-P energy: -54.231
tors. eta vs tors. theta energy: -106.137
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -957.733770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.733770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.744057 (E_RNA)
where:
Base-Base interactions energy: -640.072
where: short stacking energy: -272.562
Base-Backbone interact. energy: -1.383
local terms energy: -324.288774
where:
bonds (distance) C4'-P energy: -81.568
bonds (distance) P-C4' energy: -43.249
flat angles C4'-P-C4' energy: -64.924
flat angles P-C4'-P energy: -43.025
tors. eta vs tors. theta energy: -91.523
Dist. restrs. and SS energy: 8.010 (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: 8
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -896.515905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.515905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.372487 (E_RNA)
where:
Base-Base interactions energy: -584.424
where: short stacking energy: -240.614
Base-Backbone interact. energy: 1.293
local terms energy: -326.241497
where:
bonds (distance) C4'-P energy: -61.071
bonds (distance) P-C4' energy: -67.942
flat angles C4'-P-C4' energy: -71.482
flat angles P-C4'-P energy: -50.668
tors. eta vs tors. theta energy: -75.079
Dist. restrs. and SS energy: 12.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -880.854608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.854608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.219477 (E_RNA)
where:
Base-Base interactions energy: -594.794
where: short stacking energy: -231.384
Base-Backbone interact. energy: -0.397
local terms energy: -290.028793
where:
bonds (distance) C4'-P energy: -55.954
bonds (distance) P-C4' energy: -63.905
flat angles C4'-P-C4' energy: -61.335
flat angles P-C4'-P energy: -38.116
tors. eta vs tors. theta energy: -70.720
Dist. restrs. and SS energy: 4.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -823.751498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.751498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.082066 (E_RNA)
where:
Base-Base interactions energy: -530.641
where: short stacking energy: -207.264
Base-Backbone interact. energy: 0.378
local terms energy: -309.819801
where:
bonds (distance) C4'-P energy: -53.693
bonds (distance) P-C4' energy: -76.985
flat angles C4'-P-C4' energy: -68.760
flat angles P-C4'-P energy: -43.136
tors. eta vs tors. theta energy: -67.246
Dist. restrs. and SS energy: 16.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1301.085205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.085205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.728183 (E_RNA)
where:
Base-Base interactions energy: -854.286
where: short stacking energy: -382.940
Base-Backbone interact. energy: -0.593
local terms energy: -447.849716
where:
bonds (distance) C4'-P energy: -77.896
bonds (distance) P-C4' energy: -82.579
flat angles C4'-P-C4' energy: -86.508
flat angles P-C4'-P energy: -62.674
tors. eta vs tors. theta energy: -138.194
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1268.604251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.604251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.661359 (E_RNA)
where:
Base-Base interactions energy: -853.181
where: short stacking energy: -330.166
Base-Backbone interact. energy: -2.360
local terms energy: -414.120166
where:
bonds (distance) C4'-P energy: -78.510
bonds (distance) P-C4' energy: -74.875
flat angles C4'-P-C4' energy: -87.236
flat angles P-C4'-P energy: -57.910
tors. eta vs tors. theta energy: -115.589
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1173.232682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.232682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.884461 (E_RNA)
where:
Base-Base interactions energy: -786.153
where: short stacking energy: -320.149
Base-Backbone interact. energy: 1.221
local terms energy: -389.952255
where:
bonds (distance) C4'-P energy: -72.770
bonds (distance) P-C4' energy: -77.411
flat angles C4'-P-C4' energy: -83.932
flat angles P-C4'-P energy: -49.900
tors. eta vs tors. theta energy: -105.939
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1149.630030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.630030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.789539 (E_RNA)
where:
Base-Base interactions energy: -758.519
where: short stacking energy: -321.477
Base-Backbone interact. energy: -1.579
local terms energy: -399.691253
where:
bonds (distance) C4'-P energy: -68.363
bonds (distance) P-C4' energy: -74.847
flat angles C4'-P-C4' energy: -90.595
flat angles P-C4'-P energy: -58.959
tors. eta vs tors. theta energy: -106.927
Dist. restrs. and SS energy: 10.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1119.578170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.578170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.105922 (E_RNA)
where:
Base-Base interactions energy: -729.280
where: short stacking energy: -307.743
Base-Backbone interact. energy: 0.739
local terms energy: -392.564420
where:
bonds (distance) C4'-P energy: -73.890
bonds (distance) P-C4' energy: -75.987
flat angles C4'-P-C4' energy: -84.501
flat angles P-C4'-P energy: -50.497
tors. eta vs tors. theta energy: -107.691
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -1022.945348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.945348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.022483 (E_RNA)
where:
Base-Base interactions energy: -674.174
where: short stacking energy: -283.005
Base-Backbone interact. energy: -1.944
local terms energy: -348.904526
where:
bonds (distance) C4'-P energy: -63.188
bonds (distance) P-C4' energy: -86.293
flat angles C4'-P-C4' energy: -66.351
flat angles P-C4'-P energy: -50.532
tors. eta vs tors. theta energy: -82.540
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -935.670883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.670883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.762561 (E_RNA)
where:
Base-Base interactions energy: -608.669
where: short stacking energy: -244.628
Base-Backbone interact. energy: 2.126
local terms energy: -342.220339
where:
bonds (distance) C4'-P energy: -66.832
bonds (distance) P-C4' energy: -74.184
flat angles C4'-P-C4' energy: -70.510
flat angles P-C4'-P energy: -51.400
tors. eta vs tors. theta energy: -79.294
Dist. restrs. and SS energy: 13.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -900.026321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.026321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.547878 (E_RNA)
where:
Base-Base interactions energy: -571.399
where: short stacking energy: -238.287
Base-Backbone interact. energy: -0.514
local terms energy: -335.634721
where:
bonds (distance) C4'-P energy: -69.167
bonds (distance) P-C4' energy: -67.926
flat angles C4'-P-C4' energy: -65.948
flat angles P-C4'-P energy: -55.357
tors. eta vs tors. theta energy: -77.237
Dist. restrs. and SS energy: 7.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -839.461735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.461735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.827611 (E_RNA)
where:
Base-Base interactions energy: -549.203
where: short stacking energy: -227.299
Base-Backbone interact. energy: -1.794
local terms energy: -296.830554
where:
bonds (distance) C4'-P energy: -66.479
bonds (distance) P-C4' energy: -69.966
flat angles C4'-P-C4' energy: -64.985
flat angles P-C4'-P energy: -30.029
tors. eta vs tors. theta energy: -65.371
Dist. restrs. and SS energy: 8.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -827.131293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.131293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.769098 (E_RNA)
where:
Base-Base interactions energy: -532.210
where: short stacking energy: -213.217
Base-Backbone interact. energy: 0.215
local terms energy: -302.773477
where:
bonds (distance) C4'-P energy: -57.640
bonds (distance) P-C4' energy: -64.716
flat angles C4'-P-C4' energy: -68.668
flat angles P-C4'-P energy: -46.817
tors. eta vs tors. theta energy: -64.933
Dist. restrs. and SS energy: 7.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1302.092969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.092969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.616871 (E_RNA)
where:
Base-Base interactions energy: -864.401
where: short stacking energy: -388.000
Base-Backbone interact. energy: -0.719
local terms energy: -438.497044
where:
bonds (distance) C4'-P energy: -78.777
bonds (distance) P-C4' energy: -79.144
flat angles C4'-P-C4' energy: -89.458
flat angles P-C4'-P energy: -54.555
tors. eta vs tors. theta energy: -136.563
Dist. restrs. and SS energy: 1.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1273.995753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.995753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.966502 (E_RNA)
where:
Base-Base interactions energy: -859.258
where: short stacking energy: -356.490
Base-Backbone interact. energy: -2.477
local terms energy: -415.230902
where:
bonds (distance) C4'-P energy: -78.040
bonds (distance) P-C4' energy: -67.347
flat angles C4'-P-C4' energy: -80.779
flat angles P-C4'-P energy: -69.480
tors. eta vs tors. theta energy: -119.586
Dist. restrs. and SS energy: 2.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1163.876732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.876732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.226339 (E_RNA)
where:
Base-Base interactions energy: -755.440
where: short stacking energy: -315.261
Base-Backbone interact. energy: 0.817
local terms energy: -410.602892
where:
bonds (distance) C4'-P energy: -81.327
bonds (distance) P-C4' energy: -82.232
flat angles C4'-P-C4' energy: -84.766
flat angles P-C4'-P energy: -54.657
tors. eta vs tors. theta energy: -107.621
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: 4, replica: 7
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1129.212851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.212851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.397860 (E_RNA)
where:
Base-Base interactions energy: -754.511
where: short stacking energy: -304.732
Base-Backbone interact. energy: 0.756
local terms energy: -381.642982
where:
bonds (distance) C4'-P energy: -74.717
bonds (distance) P-C4' energy: -77.767
flat angles C4'-P-C4' energy: -71.873
flat angles P-C4'-P energy: -51.347
tors. eta vs tors. theta energy: -105.939
Dist. restrs. and SS energy: 6.185 (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: 1
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1096.226688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.226688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.472729 (E_RNA)
where:
Base-Base interactions energy: -716.991
where: short stacking energy: -314.821
Base-Backbone interact. energy: -2.606
local terms energy: -380.876392
where:
bonds (distance) C4'-P energy: -66.054
bonds (distance) P-C4' energy: -69.829
flat angles C4'-P-C4' energy: -70.900
flat angles P-C4'-P energy: -58.631
tors. eta vs tors. theta energy: -115.461
Dist. restrs. and SS energy: 4.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -1053.323653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.323653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.930437 (E_RNA)
where:
Base-Base interactions energy: -672.414
where: short stacking energy: -291.166
Base-Backbone interact. energy: -1.758
local terms energy: -380.758787
where:
bonds (distance) C4'-P energy: -75.504
bonds (distance) P-C4' energy: -75.292
flat angles C4'-P-C4' energy: -78.243
flat angles P-C4'-P energy: -50.669
tors. eta vs tors. theta energy: -101.051
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -945.469675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.469675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.704555 (E_RNA)
where:
Base-Base interactions energy: -623.022
where: short stacking energy: -240.147
Base-Backbone interact. energy: 0.917
local terms energy: -331.599799
where:
bonds (distance) C4'-P energy: -69.657
bonds (distance) P-C4' energy: -66.600
flat angles C4'-P-C4' energy: -89.965
flat angles P-C4'-P energy: -36.142
tors. eta vs tors. theta energy: -69.235
Dist. restrs. and SS energy: 8.235 (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: 3
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -890.821952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.821952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.222530 (E_RNA)
where:
Base-Base interactions energy: -595.748
where: short stacking energy: -238.224
Base-Backbone interact. energy: -1.518
local terms energy: -299.956698
where:
bonds (distance) C4'-P energy: -64.250
bonds (distance) P-C4' energy: -68.049
flat angles C4'-P-C4' energy: -55.462
flat angles P-C4'-P energy: -44.847
tors. eta vs tors. theta energy: -67.348
Dist. restrs. and SS energy: 6.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -815.489388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.489388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.375546 (E_RNA)
where:
Base-Base interactions energy: -521.129
where: short stacking energy: -197.399
Base-Backbone interact. energy: -2.325
local terms energy: -298.922448
where:
bonds (distance) C4'-P energy: -68.801
bonds (distance) P-C4' energy: -59.677
flat angles C4'-P-C4' energy: -54.888
flat angles P-C4'-P energy: -56.610
tors. eta vs tors. theta energy: -58.946
Dist. restrs. and SS energy: 6.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -817.013769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.013769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.462707 (E_RNA)
where:
Base-Base interactions energy: -543.210
where: short stacking energy: -220.072
Base-Backbone interact. energy: 0.191
local terms energy: -283.443922
where:
bonds (distance) C4'-P energy: -57.371
bonds (distance) P-C4' energy: -51.549
flat angles C4'-P-C4' energy: -64.375
flat angles P-C4'-P energy: -47.969
tors. eta vs tors. theta energy: -62.180
Dist. restrs. and SS energy: 9.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1314.282141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.282141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.408185 (E_RNA)
where:
Base-Base interactions energy: -855.742
where: short stacking energy: -385.739
Base-Backbone interact. energy: -0.115
local terms energy: -459.551150
where:
bonds (distance) C4'-P energy: -75.954
bonds (distance) P-C4' energy: -78.299
flat angles C4'-P-C4' energy: -96.108
flat angles P-C4'-P energy: -63.288
tors. eta vs tors. theta energy: -145.901
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: 9
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1270.677496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.677496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.913603 (E_RNA)
where:
Base-Base interactions energy: -848.095
where: short stacking energy: -355.448
Base-Backbone interact. energy: -1.360
local terms energy: -422.458757
where:
bonds (distance) C4'-P energy: -68.520
bonds (distance) P-C4' energy: -84.587
flat angles C4'-P-C4' energy: -88.436
flat angles P-C4'-P energy: -60.681
tors. eta vs tors. theta energy: -120.235
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1172.693960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.693960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.243418 (E_RNA)
where:
Base-Base interactions energy: -775.243
where: short stacking energy: -341.683
Base-Backbone interact. energy: -1.704
local terms energy: -397.296209
where:
bonds (distance) C4'-P energy: -73.616
bonds (distance) P-C4' energy: -75.889
flat angles C4'-P-C4' energy: -77.358
flat angles P-C4'-P energy: -57.720
tors. eta vs tors. theta energy: -112.713
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1186.570057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.570057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.956423 (E_RNA)
where:
Base-Base interactions energy: -791.207
where: short stacking energy: -316.803
Base-Backbone interact. energy: -0.770
local terms energy: -398.979129
where:
bonds (distance) C4'-P energy: -80.138
bonds (distance) P-C4' energy: -69.544
flat angles C4'-P-C4' energy: -82.554
flat angles P-C4'-P energy: -48.245
tors. eta vs tors. theta energy: -118.497
Dist. restrs. and SS energy: 4.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -1111.452403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.452403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.696403 (E_RNA)
where:
Base-Base interactions energy: -745.752
where: short stacking energy: -333.417
Base-Backbone interact. energy: -1.354
local terms energy: -365.591153
where:
bonds (distance) C4'-P energy: -59.896
bonds (distance) P-C4' energy: -63.074
flat angles C4'-P-C4' energy: -81.838
flat angles P-C4'-P energy: -50.552
tors. eta vs tors. theta energy: -110.232
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: 2
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -1040.636114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.636114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.136248 (E_RNA)
where:
Base-Base interactions energy: -683.274
where: short stacking energy: -281.260
Base-Backbone interact. energy: 4.267
local terms energy: -363.128416
where:
bonds (distance) C4'-P energy: -70.060
bonds (distance) P-C4' energy: -73.822
flat angles C4'-P-C4' energy: -73.815
flat angles P-C4'-P energy: -50.786
tors. eta vs tors. theta energy: -94.645
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -959.753732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.753732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.221245 (E_RNA)
where:
Base-Base interactions energy: -627.221
where: short stacking energy: -251.265
Base-Backbone interact. energy: -0.754
local terms energy: -343.246303
where:
bonds (distance) C4'-P energy: -83.636
bonds (distance) P-C4' energy: -63.386
flat angles C4'-P-C4' energy: -69.585
flat angles P-C4'-P energy: -45.708
tors. eta vs tors. theta energy: -80.932
Dist. restrs. and SS energy: 11.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -902.520422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.520422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.274682 (E_RNA)
where:
Base-Base interactions energy: -578.838
where: short stacking energy: -228.708
Base-Backbone interact. energy: 3.972
local terms energy: -332.408079
where:
bonds (distance) C4'-P energy: -62.346
bonds (distance) P-C4' energy: -77.572
flat angles C4'-P-C4' energy: -78.022
flat angles P-C4'-P energy: -51.711
tors. eta vs tors. theta energy: -62.757
Dist. restrs. and SS energy: 4.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -813.129241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.129241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.420211 (E_RNA)
where:
Base-Base interactions energy: -521.700
where: short stacking energy: -207.215
Base-Backbone interact. energy: -0.808
local terms energy: -298.912563
where:
bonds (distance) C4'-P energy: -52.595
bonds (distance) P-C4' energy: -70.515
flat angles C4'-P-C4' energy: -79.363
flat angles P-C4'-P energy: -37.866
tors. eta vs tors. theta energy: -58.574
Dist. restrs. and SS energy: 8.291 (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: 4
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -820.298570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.298570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.619917 (E_RNA)
where:
Base-Base interactions energy: -507.210
where: short stacking energy: -217.881
Base-Backbone interact. energy: -0.967
local terms energy: -320.443331
where:
bonds (distance) C4'-P energy: -73.393
bonds (distance) P-C4' energy: -59.374
flat angles C4'-P-C4' energy: -70.777
flat angles P-C4'-P energy: -39.786
tors. eta vs tors. theta energy: -77.113
Dist. restrs. and SS energy: 8.321 (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: 5
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1306.862634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.862634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.527905 (E_RNA)
where:
Base-Base interactions energy: -864.472
where: short stacking energy: -391.705
Base-Backbone interact. energy: -0.063
local terms energy: -442.992874
where:
bonds (distance) C4'-P energy: -71.939
bonds (distance) P-C4' energy: -75.910
flat angles C4'-P-C4' energy: -91.633
flat angles P-C4'-P energy: -65.106
tors. eta vs tors. theta energy: -138.405
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1297.843850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.843850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.916221 (E_RNA)
where:
Base-Base interactions energy: -872.861
where: short stacking energy: -357.667
Base-Backbone interact. energy: -0.361
local terms energy: -425.693713
where:
bonds (distance) C4'-P energy: -77.088
bonds (distance) P-C4' energy: -79.537
flat angles C4'-P-C4' energy: -87.823
flat angles P-C4'-P energy: -62.084
tors. eta vs tors. theta energy: -119.161
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1181.803925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.803925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.384591 (E_RNA)
where:
Base-Base interactions energy: -781.880
where: short stacking energy: -337.358
Base-Backbone interact. energy: 2.676
local terms energy: -405.179916
where:
bonds (distance) C4'-P energy: -61.201
bonds (distance) P-C4' energy: -73.535
flat angles C4'-P-C4' energy: -77.471
flat angles P-C4'-P energy: -68.408
tors. eta vs tors. theta energy: -124.565
Dist. restrs. and SS energy: 2.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1156.707316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.707316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.736188 (E_RNA)
where:
Base-Base interactions energy: -780.007
where: short stacking energy: -326.629
Base-Backbone interact. energy: 0.711
local terms energy: -384.439567
where:
bonds (distance) C4'-P energy: -66.246
bonds (distance) P-C4' energy: -78.313
flat angles C4'-P-C4' energy: -84.364
flat angles P-C4'-P energy: -44.460
tors. eta vs tors. theta energy: -111.056
Dist. restrs. and SS energy: 7.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -1106.356006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.356006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.061973 (E_RNA)
where:
Base-Base interactions energy: -746.206
where: short stacking energy: -321.866
Base-Backbone interact. energy: 0.804
local terms energy: -362.660754
where:
bonds (distance) C4'-P energy: -59.524
bonds (distance) P-C4' energy: -70.161
flat angles C4'-P-C4' energy: -82.752
flat angles P-C4'-P energy: -49.187
tors. eta vs tors. theta energy: -101.038
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -1058.666706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.666706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.702724 (E_RNA)
where:
Base-Base interactions energy: -692.234
where: short stacking energy: -282.501
Base-Backbone interact. energy: -0.567
local terms energy: -366.902075
where:
bonds (distance) C4'-P energy: -61.708
bonds (distance) P-C4' energy: -63.390
flat angles C4'-P-C4' energy: -83.523
flat angles P-C4'-P energy: -57.023
tors. eta vs tors. theta energy: -101.259
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -923.527980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.527980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.544921 (E_RNA)
where:
Base-Base interactions energy: -598.015
where: short stacking energy: -235.342
Base-Backbone interact. energy: -0.876
local terms energy: -344.653707
where:
bonds (distance) C4'-P energy: -79.781
bonds (distance) P-C4' energy: -61.672
flat angles C4'-P-C4' energy: -83.400
flat angles P-C4'-P energy: -47.690
tors. eta vs tors. theta energy: -72.111
Dist. restrs. and SS energy: 20.017 (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: 3
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -870.151337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.151337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.209104 (E_RNA)
where:
Base-Base interactions energy: -577.545
where: short stacking energy: -220.671
Base-Backbone interact. energy: 0.059
local terms energy: -296.723794
where:
bonds (distance) C4'-P energy: -44.097
bonds (distance) P-C4' energy: -70.789
flat angles C4'-P-C4' energy: -70.437
flat angles P-C4'-P energy: -45.574
tors. eta vs tors. theta energy: -65.827
Dist. restrs. and SS energy: 4.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -861.740161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.740161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.019691 (E_RNA)
where:
Base-Base interactions energy: -578.942
where: short stacking energy: -207.283
Base-Backbone interact. energy: 2.745
local terms energy: -292.823348
where:
bonds (distance) C4'-P energy: -53.510
bonds (distance) P-C4' energy: -54.124
flat angles C4'-P-C4' energy: -74.731
flat angles P-C4'-P energy: -47.460
tors. eta vs tors. theta energy: -62.998
Dist. restrs. and SS energy: 7.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -810.987254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.987254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.939817 (E_RNA)
where:
Base-Base interactions energy: -530.358
where: short stacking energy: -222.619
Base-Backbone interact. energy: -2.075
local terms energy: -287.507133
where:
bonds (distance) C4'-P energy: -44.349
bonds (distance) P-C4' energy: -70.156
flat angles C4'-P-C4' energy: -71.104
flat angles P-C4'-P energy: -43.434
tors. eta vs tors. theta energy: -58.465
Dist. restrs. and SS energy: 8.953 (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: 5
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1307.864857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.864857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.178261 (E_RNA)
where:
Base-Base interactions energy: -878.068
where: short stacking energy: -384.332
Base-Backbone interact. energy: -0.619
local terms energy: -430.491051
where:
bonds (distance) C4'-P energy: -78.995
bonds (distance) P-C4' energy: -76.159
flat angles C4'-P-C4' energy: -82.353
flat angles P-C4'-P energy: -62.203
tors. eta vs tors. theta energy: -130.782
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: 2, replica: 9
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1270.500893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.500893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.028742 (E_RNA)
where:
Base-Base interactions energy: -854.106
where: short stacking energy: -345.680
Base-Backbone interact. energy: -1.582
local terms energy: -417.339914
where:
bonds (distance) C4'-P energy: -64.127
bonds (distance) P-C4' energy: -85.425
flat angles C4'-P-C4' energy: -91.705
flat angles P-C4'-P energy: -58.318
tors. eta vs tors. theta energy: -117.765
Dist. restrs. and SS energy: 2.528 (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: 6
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1196.048074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.048074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.627420 (E_RNA)
where:
Base-Base interactions energy: -776.965
where: short stacking energy: -349.773
Base-Backbone interact. energy: -0.340
local terms energy: -419.322165
where:
bonds (distance) C4'-P energy: -70.659
bonds (distance) P-C4' energy: -75.228
flat angles C4'-P-C4' energy: -93.866
flat angles P-C4'-P energy: -61.376
tors. eta vs tors. theta energy: -118.194
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: 4, replica: 7
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1169.132709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.132709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.953668 (E_RNA)
where:
Base-Base interactions energy: -769.806
where: short stacking energy: -324.150
Base-Backbone interact. energy: -0.895
local terms energy: -405.253137
where:
bonds (distance) C4'-P energy: -74.549
bonds (distance) P-C4' energy: -78.298
flat angles C4'-P-C4' energy: -84.087
flat angles P-C4'-P energy: -59.039
tors. eta vs tors. theta energy: -109.280
Dist. restrs. and SS energy: 6.821 (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: 2
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1081.540588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.540588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.819906 (E_RNA)
where:
Base-Base interactions energy: -726.951
where: short stacking energy: -307.047
Base-Backbone interact. energy: -0.321
local terms energy: -355.548115
where:
bonds (distance) C4'-P energy: -67.559
bonds (distance) P-C4' energy: -69.122
flat angles C4'-P-C4' energy: -76.083
flat angles P-C4'-P energy: -48.438
tors. eta vs tors. theta energy: -94.346
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: 6, replica: 1
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -1079.865682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.865682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.805375 (E_RNA)
where:
Base-Base interactions energy: -709.794
where: short stacking energy: -293.566
Base-Backbone interact. energy: -1.577
local terms energy: -372.434363
where:
bonds (distance) C4'-P energy: -63.188
bonds (distance) P-C4' energy: -74.626
flat angles C4'-P-C4' energy: -81.860
flat angles P-C4'-P energy: -52.025
tors. eta vs tors. theta energy: -100.734
Dist. restrs. and SS energy: 3.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -960.406444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.406444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.044259 (E_RNA)
where:
Base-Base interactions energy: -629.896
where: short stacking energy: -259.650
Base-Backbone interact. energy: 0.007
local terms energy: -348.155226
where:
bonds (distance) C4'-P energy: -82.515
bonds (distance) P-C4' energy: -62.630
flat angles C4'-P-C4' energy: -72.592
flat angles P-C4'-P energy: -49.651
tors. eta vs tors. theta energy: -80.767
Dist. restrs. and SS energy: 17.638 (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: 3
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -834.988845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.988845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.682770 (E_RNA)
where:
Base-Base interactions energy: -564.708
where: short stacking energy: -233.754
Base-Backbone interact. energy: -0.497
local terms energy: -273.477277
where:
bonds (distance) C4'-P energy: -60.040
bonds (distance) P-C4' energy: -53.431
flat angles C4'-P-C4' energy: -67.229
flat angles P-C4'-P energy: -29.920
tors. eta vs tors. theta energy: -62.858
Dist. restrs. and SS energy: 3.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -841.195858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.195858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.571978 (E_RNA)
where:
Base-Base interactions energy: -545.134
where: short stacking energy: -230.413
Base-Backbone interact. energy: -1.031
local terms energy: -302.407216
where:
bonds (distance) C4'-P energy: -62.526
bonds (distance) P-C4' energy: -56.208
flat angles C4'-P-C4' energy: -70.694
flat angles P-C4'-P energy: -42.990
tors. eta vs tors. theta energy: -69.988
Dist. restrs. and SS energy: 7.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -835.921704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.921704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.075915 (E_RNA)
where:
Base-Base interactions energy: -546.804
where: short stacking energy: -211.195
Base-Backbone interact. energy: 8.575
local terms energy: -304.846845
where:
bonds (distance) C4'-P energy: -72.728
bonds (distance) P-C4' energy: -57.315
flat angles C4'-P-C4' energy: -59.752
flat angles P-C4'-P energy: -52.435
tors. eta vs tors. theta energy: -62.617
Dist. restrs. and SS energy: 7.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1307.032311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.032311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.524924 (E_RNA)
where:
Base-Base interactions energy: -872.074
where: short stacking energy: -389.383
Base-Backbone interact. energy: -0.102
local terms energy: -435.348367
where:
bonds (distance) C4'-P energy: -68.695
bonds (distance) P-C4' energy: -78.147
flat angles C4'-P-C4' energy: -92.449
flat angles P-C4'-P energy: -61.197
tors. eta vs tors. theta energy: -134.860
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1240.170421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.170421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.407276 (E_RNA)
where:
Base-Base interactions energy: -813.113
where: short stacking energy: -352.019
Base-Backbone interact. energy: 0.472
local terms energy: -428.766062
where:
bonds (distance) C4'-P energy: -75.678
bonds (distance) P-C4' energy: -83.111
flat angles C4'-P-C4' energy: -90.835
flat angles P-C4'-P energy: -54.576
tors. eta vs tors. theta energy: -124.566
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: 3, replica: 9
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1241.583152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.583152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.102304 (E_RNA)
where:
Base-Base interactions energy: -848.118
where: short stacking energy: -330.471
Base-Backbone interact. energy: 0.877
local terms energy: -394.861212
where:
bonds (distance) C4'-P energy: -74.467
bonds (distance) P-C4' energy: -60.707
flat angles C4'-P-C4' energy: -88.992
flat angles P-C4'-P energy: -50.077
tors. eta vs tors. theta energy: -120.618
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: 7
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1165.395279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.395279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.970511 (E_RNA)
where:
Base-Base interactions energy: -763.218
where: short stacking energy: -314.018
Base-Backbone interact. energy: -1.369
local terms energy: -406.383361
where:
bonds (distance) C4'-P energy: -78.030
bonds (distance) P-C4' energy: -70.243
flat angles C4'-P-C4' energy: -88.612
flat angles P-C4'-P energy: -55.354
tors. eta vs tors. theta energy: -114.144
Dist. restrs. and SS energy: 5.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -1084.417882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.417882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.038050 (E_RNA)
where:
Base-Base interactions energy: -712.648
where: short stacking energy: -305.005
Base-Backbone interact. energy: -0.025
local terms energy: -373.365859
where:
bonds (distance) C4'-P energy: -67.369
bonds (distance) P-C4' energy: -67.694
flat angles C4'-P-C4' energy: -78.431
flat angles P-C4'-P energy: -62.226
tors. eta vs tors. theta energy: -97.646
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -1013.958145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.958145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.363543 (E_RNA)
where:
Base-Base interactions energy: -683.482
where: short stacking energy: -267.055
Base-Backbone interact. energy: -2.049
local terms energy: -347.832766
where:
bonds (distance) C4'-P energy: -65.433
bonds (distance) P-C4' energy: -58.352
flat angles C4'-P-C4' energy: -80.908
flat angles P-C4'-P energy: -59.597
tors. eta vs tors. theta energy: -83.543
Dist. restrs. and SS energy: 19.405 (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: 1
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -1062.342885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.342885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.085311 (E_RNA)
where:
Base-Base interactions energy: -683.216
where: short stacking energy: -273.761
Base-Backbone interact. energy: -0.490
local terms energy: -380.379353
where:
bonds (distance) C4'-P energy: -81.885
bonds (distance) P-C4' energy: -66.787
flat angles C4'-P-C4' energy: -76.040
flat angles P-C4'-P energy: -60.180
tors. eta vs tors. theta energy: -95.487
Dist. restrs. and SS energy: 1.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -891.481395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.481395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.594592 (E_RNA)
where:
Base-Base interactions energy: -582.317
where: short stacking energy: -246.188
Base-Backbone interact. energy: -0.465
local terms energy: -313.813257
where:
bonds (distance) C4'-P energy: -56.357
bonds (distance) P-C4' energy: -69.238
flat angles C4'-P-C4' energy: -74.392
flat angles P-C4'-P energy: -48.080
tors. eta vs tors. theta energy: -65.746
Dist. restrs. and SS energy: 5.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -881.869158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.869158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.203164 (E_RNA)
where:
Base-Base interactions energy: -564.131
where: short stacking energy: -241.368
Base-Backbone interact. energy: 0.626
local terms energy: -322.698316
where:
bonds (distance) C4'-P energy: -66.267
bonds (distance) P-C4' energy: -71.881
flat angles C4'-P-C4' energy: -69.500
flat angles P-C4'-P energy: -44.941
tors. eta vs tors. theta energy: -70.108
Dist. restrs. and SS energy: 4.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -848.895679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.895679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.945973 (E_RNA)
where:
Base-Base interactions energy: -564.077
where: short stacking energy: -227.376
Base-Backbone interact. energy: 1.569
local terms energy: -292.438445
where:
bonds (distance) C4'-P energy: -70.165
bonds (distance) P-C4' energy: -61.862
flat angles C4'-P-C4' energy: -60.842
flat angles P-C4'-P energy: -34.980
tors. eta vs tors. theta energy: -64.590
Dist. restrs. and SS energy: 6.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1321.793251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.793251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.869422 (E_RNA)
where:
Base-Base interactions energy: -872.729
where: short stacking energy: -388.518
Base-Backbone interact. energy: -0.120
local terms energy: -452.020628
where:
bonds (distance) C4'-P energy: -68.562
bonds (distance) P-C4' energy: -78.933
flat angles C4'-P-C4' energy: -95.910
flat angles P-C4'-P energy: -69.720
tors. eta vs tors. theta energy: -138.895
Dist. restrs. and SS energy: 3.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1251.496583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.496583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.082431 (E_RNA)
where:
Base-Base interactions energy: -836.813
where: short stacking energy: -367.510
Base-Backbone interact. energy: -0.395
local terms energy: -414.874186
where:
bonds (distance) C4'-P energy: -76.486
bonds (distance) P-C4' energy: -66.113
flat angles C4'-P-C4' energy: -86.420
flat angles P-C4'-P energy: -61.379
tors. eta vs tors. theta energy: -124.475
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -1246.224119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.224119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.376462 (E_RNA)
where:
Base-Base interactions energy: -842.946
where: short stacking energy: -329.613
Base-Backbone interact. energy: -1.142
local terms energy: -404.289366
where:
bonds (distance) C4'-P energy: -80.919
bonds (distance) P-C4' energy: -67.589
flat angles C4'-P-C4' energy: -80.926
flat angles P-C4'-P energy: -51.081
tors. eta vs tors. theta energy: -123.774
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1158.351999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.351999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.018393 (E_RNA)
where:
Base-Base interactions energy: -779.263
where: short stacking energy: -338.057
Base-Backbone interact. energy: -0.147
local terms energy: -384.608205
where:
bonds (distance) C4'-P energy: -60.717
bonds (distance) P-C4' energy: -71.104
flat angles C4'-P-C4' energy: -80.422
flat angles P-C4'-P energy: -59.252
tors. eta vs tors. theta energy: -113.113
Dist. restrs. and SS energy: 5.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1008.849488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.849488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.473176 (E_RNA)
where:
Base-Base interactions energy: -645.881
where: short stacking energy: -266.393
Base-Backbone interact. energy: -0.618
local terms energy: -383.974874
where:
bonds (distance) C4'-P energy: -60.211
bonds (distance) P-C4' energy: -77.629
flat angles C4'-P-C4' energy: -95.933
flat angles P-C4'-P energy: -54.714
tors. eta vs tors. theta energy: -95.488
Dist. restrs. and SS energy: 21.624 (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: 232
Temperature: 1.150000
Total energy: -1036.866975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.866975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.971665 (E_RNA)
where:
Base-Base interactions energy: -670.215
where: short stacking energy: -270.225
Base-Backbone interact. energy: -1.665
local terms energy: -370.091511
where:
bonds (distance) C4'-P energy: -60.642
bonds (distance) P-C4' energy: -75.498
flat angles C4'-P-C4' energy: -77.420
flat angles P-C4'-P energy: -60.340
tors. eta vs tors. theta energy: -96.193
Dist. restrs. and SS energy: 5.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -1023.603570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.603570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.474265 (E_RNA)
where:
Base-Base interactions energy: -691.967
where: short stacking energy: -287.320
Base-Backbone interact. energy: 3.663
local terms energy: -338.170076
where:
bonds (distance) C4'-P energy: -53.425
bonds (distance) P-C4' energy: -71.076
flat angles C4'-P-C4' energy: -64.758
flat angles P-C4'-P energy: -54.068
tors. eta vs tors. theta energy: -94.842
Dist. restrs. and SS energy: 2.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -905.127796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.127796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.419963 (E_RNA)
where:
Base-Base interactions energy: -584.182
where: short stacking energy: -242.020
Base-Backbone interact. energy: -0.848
local terms energy: -326.389656
where:
bonds (distance) C4'-P energy: -71.148
bonds (distance) P-C4' energy: -69.026
flat angles C4'-P-C4' energy: -70.144
flat angles P-C4'-P energy: -38.377
tors. eta vs tors. theta energy: -77.695
Dist. restrs. and SS energy: 6.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -863.503370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.503370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.831716 (E_RNA)
where:
Base-Base interactions energy: -565.038
where: short stacking energy: -207.940
Base-Backbone interact. energy: 1.095
local terms energy: -308.888255
where:
bonds (distance) C4'-P energy: -67.962
bonds (distance) P-C4' energy: -75.862
flat angles C4'-P-C4' energy: -64.037
flat angles P-C4'-P energy: -30.216
tors. eta vs tors. theta energy: -70.812
Dist. restrs. and SS energy: 9.328 (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: 10
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -851.266849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.266849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.759721 (E_RNA)
where:
Base-Base interactions energy: -552.985
where: short stacking energy: -227.638
Base-Backbone interact. energy: -1.269
local terms energy: -303.505619
where:
bonds (distance) C4'-P energy: -69.342
bonds (distance) P-C4' energy: -64.066
flat angles C4'-P-C4' energy: -67.619
flat angles P-C4'-P energy: -27.559
tors. eta vs tors. theta energy: -74.920
Dist. restrs. and SS energy: 6.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1295.653497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.653497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.337466 (E_RNA)
where:
Base-Base interactions energy: -866.876
where: short stacking energy: -371.223
Base-Backbone interact. energy: -0.198
local terms energy: -430.263755
where:
bonds (distance) C4'-P energy: -73.497
bonds (distance) P-C4' energy: -79.139
flat angles C4'-P-C4' energy: -88.691
flat angles P-C4'-P energy: -59.485
tors. eta vs tors. theta energy: -129.451
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -1277.451521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.451521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.835824 (E_RNA)
where:
Base-Base interactions energy: -850.378
where: short stacking energy: -348.147
Base-Backbone interact. energy: -3.625
local terms energy: -423.832984
where:
bonds (distance) C4'-P energy: -74.040
bonds (distance) P-C4' energy: -76.814
flat angles C4'-P-C4' energy: -82.415
flat angles P-C4'-P energy: -74.242
tors. eta vs tors. theta energy: -116.323
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1223.829391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.829391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.208498 (E_RNA)
where:
Base-Base interactions energy: -811.650
where: short stacking energy: -348.700
Base-Backbone interact. energy: -0.453
local terms energy: -413.105304
where:
bonds (distance) C4'-P energy: -69.185
bonds (distance) P-C4' energy: -84.592
flat angles C4'-P-C4' energy: -83.578
flat angles P-C4'-P energy: -53.967
tors. eta vs tors. theta energy: -121.783
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: 4, replica: 7
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1153.150788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.150788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.338815 (E_RNA)
where:
Base-Base interactions energy: -761.545
where: short stacking energy: -339.317
Base-Backbone interact. energy: -0.644
local terms energy: -400.149852
where:
bonds (distance) C4'-P energy: -76.953
bonds (distance) P-C4' energy: -60.071
flat angles C4'-P-C4' energy: -90.266
flat angles P-C4'-P energy: -59.209
tors. eta vs tors. theta energy: -113.650
Dist. restrs. and SS energy: 9.188 (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: 8
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -1038.905936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.905936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.624254 (E_RNA)
where:
Base-Base interactions energy: -696.799
where: short stacking energy: -281.015
Base-Backbone interact. energy: -0.707
local terms energy: -360.117928
where:
bonds (distance) C4'-P energy: -70.283
bonds (distance) P-C4' energy: -68.144
flat angles C4'-P-C4' energy: -74.292
flat angles P-C4'-P energy: -51.959
tors. eta vs tors. theta energy: -95.441
Dist. restrs. and SS energy: 18.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -1038.284404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.284404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.027699 (E_RNA)
where:
Base-Base interactions energy: -672.254
where: short stacking energy: -272.206
Base-Backbone interact. energy: -0.678
local terms energy: -367.095181
where:
bonds (distance) C4'-P energy: -74.411
bonds (distance) P-C4' energy: -82.093
flat angles C4'-P-C4' energy: -75.420
flat angles P-C4'-P energy: -42.906
tors. eta vs tors. theta energy: -92.265
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -1026.831994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.831994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.424618 (E_RNA)
where:
Base-Base interactions energy: -683.866
where: short stacking energy: -279.209
Base-Backbone interact. energy: -1.073
local terms energy: -344.485989
where:
bonds (distance) C4'-P energy: -61.347
bonds (distance) P-C4' energy: -62.694
flat angles C4'-P-C4' energy: -80.103
flat angles P-C4'-P energy: -47.100
tors. eta vs tors. theta energy: -93.241
Dist. restrs. and SS energy: 2.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -894.097702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.097702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.423907 (E_RNA)
where:
Base-Base interactions energy: -589.244
where: short stacking energy: -242.925
Base-Backbone interact. energy: -1.134
local terms energy: -308.045930
where:
bonds (distance) C4'-P energy: -70.767
bonds (distance) P-C4' energy: -65.732
flat angles C4'-P-C4' energy: -67.455
flat angles P-C4'-P energy: -30.235
tors. eta vs tors. theta energy: -73.857
Dist. restrs. and SS energy: 4.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -818.878300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.878300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.398175 (E_RNA)
where:
Base-Base interactions energy: -527.261
where: short stacking energy: -219.611
Base-Backbone interact. energy: -1.132
local terms energy: -297.005589
where:
bonds (distance) C4'-P energy: -48.482
bonds (distance) P-C4' energy: -77.176
flat angles C4'-P-C4' energy: -61.325
flat angles P-C4'-P energy: -44.857
tors. eta vs tors. theta energy: -65.167
Dist. restrs. and SS energy: 6.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -819.013276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.013276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.935604 (E_RNA)
where:
Base-Base interactions energy: -534.948
where: short stacking energy: -225.076
Base-Backbone interact. energy: -0.399
local terms energy: -288.588701
where:
bonds (distance) C4'-P energy: -56.764
bonds (distance) P-C4' energy: -63.023
flat angles C4'-P-C4' energy: -63.043
flat angles P-C4'-P energy: -39.886
tors. eta vs tors. theta energy: -65.873
Dist. restrs. and SS energy: 4.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1323.847154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.847154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.036341 (E_RNA)
where:
Base-Base interactions energy: -883.726
where: short stacking energy: -378.381
Base-Backbone interact. energy: -0.066
local terms energy: -442.244180
where:
bonds (distance) C4'-P energy: -75.570
bonds (distance) P-C4' energy: -78.109
flat angles C4'-P-C4' energy: -89.820
flat angles P-C4'-P energy: -65.398
tors. eta vs tors. theta energy: -133.347
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1251.392879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.392879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.412344 (E_RNA)
where:
Base-Base interactions energy: -832.806
where: short stacking energy: -337.058
Base-Backbone interact. energy: -1.257
local terms energy: -418.349869
where:
bonds (distance) C4'-P energy: -77.632
bonds (distance) P-C4' energy: -73.659
flat angles C4'-P-C4' energy: -86.902
flat angles P-C4'-P energy: -68.050
tors. eta vs tors. theta energy: -112.106
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: 3, replica: 6
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1203.761013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.761013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.235148 (E_RNA)
where:
Base-Base interactions energy: -803.661
where: short stacking energy: -317.319
Base-Backbone interact. energy: -0.881
local terms energy: -399.693745
where:
bonds (distance) C4'-P energy: -73.904
bonds (distance) P-C4' energy: -68.782
flat angles C4'-P-C4' energy: -83.245
flat angles P-C4'-P energy: -58.740
tors. eta vs tors. theta energy: -115.022
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: 4, replica: 7
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -1161.849022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.849022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.622384 (E_RNA)
where:
Base-Base interactions energy: -776.210
where: short stacking energy: -333.849
Base-Backbone interact. energy: 0.644
local terms energy: -390.056183
where:
bonds (distance) C4'-P energy: -70.485
bonds (distance) P-C4' energy: -59.803
flat angles C4'-P-C4' energy: -76.708
flat angles P-C4'-P energy: -60.925
tors. eta vs tors. theta energy: -122.135
Dist. restrs. and SS energy: 3.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -1067.927546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.927546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.524642 (E_RNA)
where:
Base-Base interactions energy: -710.041
where: short stacking energy: -301.243
Base-Backbone interact. energy: -0.993
local terms energy: -376.490930
where:
bonds (distance) C4'-P energy: -78.969
bonds (distance) P-C4' energy: -70.030
flat angles C4'-P-C4' energy: -79.288
flat angles P-C4'-P energy: -49.322
tors. eta vs tors. theta energy: -98.881
Dist. restrs. and SS energy: 19.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -1047.276367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.276367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.929558 (E_RNA)
where:
Base-Base interactions energy: -699.278
where: short stacking energy: -293.314
Base-Backbone interact. energy: 4.857
local terms energy: -356.508541
where:
bonds (distance) C4'-P energy: -65.174
bonds (distance) P-C4' energy: -69.918
flat angles C4'-P-C4' energy: -74.797
flat angles P-C4'-P energy: -54.455
tors. eta vs tors. theta energy: -92.166
Dist. restrs. and SS energy: 3.653 (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: 2
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -993.392513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.392513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.189098 (E_RNA)
where:
Base-Base interactions energy: -657.097
where: short stacking energy: -262.940
Base-Backbone interact. energy: -1.771
local terms energy: -335.321180
where:
bonds (distance) C4'-P energy: -64.712
bonds (distance) P-C4' energy: -56.176
flat angles C4'-P-C4' energy: -75.561
flat angles P-C4'-P energy: -49.158
tors. eta vs tors. theta energy: -89.714
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: 8, replica: 3
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -887.516642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.516642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.100850 (E_RNA)
where:
Base-Base interactions energy: -576.334
where: short stacking energy: -232.903
Base-Backbone interact. energy: 0.572
local terms energy: -320.338946
where:
bonds (distance) C4'-P energy: -57.477
bonds (distance) P-C4' energy: -73.894
flat angles C4'-P-C4' energy: -70.975
flat angles P-C4'-P energy: -44.447
tors. eta vs tors. theta energy: -73.547
Dist. restrs. and SS energy: 8.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -806.708989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.708989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.902219 (E_RNA)
where:
Base-Base interactions energy: -522.442
where: short stacking energy: -214.354
Base-Backbone interact. energy: -1.217
local terms energy: -290.243778
where:
bonds (distance) C4'-P energy: -53.741
bonds (distance) P-C4' energy: -63.776
flat angles C4'-P-C4' energy: -69.357
flat angles P-C4'-P energy: -44.232
tors. eta vs tors. theta energy: -59.138
Dist. restrs. and SS energy: 7.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -812.545270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.545270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.237497 (E_RNA)
where:
Base-Base interactions energy: -514.623
where: short stacking energy: -213.281
Base-Backbone interact. energy: -2.017
local terms energy: -301.597299
where:
bonds (distance) C4'-P energy: -58.758
bonds (distance) P-C4' energy: -65.069
flat angles C4'-P-C4' energy: -68.311
flat angles P-C4'-P energy: -43.865
tors. eta vs tors. theta energy: -65.594
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1331.014156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.014156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.826107 (E_RNA)
where:
Base-Base interactions energy: -868.122
where: short stacking energy: -375.122
Base-Backbone interact. energy: 0.217
local terms energy: -463.920550
where:
bonds (distance) C4'-P energy: -82.526
bonds (distance) P-C4' energy: -87.992
flat angles C4'-P-C4' energy: -93.897
flat angles P-C4'-P energy: -62.959
tors. eta vs tors. theta energy: -136.547
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1222.679100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.679100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.780286 (E_RNA)
where:
Base-Base interactions energy: -812.403
where: short stacking energy: -349.746
Base-Backbone interact. energy: 1.046
local terms energy: -412.422653
where:
bonds (distance) C4'-P energy: -72.507
bonds (distance) P-C4' energy: -75.282
flat angles C4'-P-C4' energy: -89.538
flat angles P-C4'-P energy: -66.516
tors. eta vs tors. theta energy: -108.581
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: 3, replica: 6
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1223.866289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.866289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.320508 (E_RNA)
where:
Base-Base interactions energy: -813.044
where: short stacking energy: -363.094
Base-Backbone interact. energy: -0.104
local terms energy: -413.172021
where:
bonds (distance) C4'-P energy: -73.104
bonds (distance) P-C4' energy: -70.012
flat angles C4'-P-C4' energy: -83.631
flat angles P-C4'-P energy: -57.590
tors. eta vs tors. theta energy: -128.835
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -1133.644133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.644133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.480352 (E_RNA)
where:
Base-Base interactions energy: -743.981
where: short stacking energy: -304.626
Base-Backbone interact. energy: -2.151
local terms energy: -393.348111
where:
bonds (distance) C4'-P energy: -68.634
bonds (distance) P-C4' energy: -76.558
flat angles C4'-P-C4' energy: -89.153
flat angles P-C4'-P energy: -51.781
tors. eta vs tors. theta energy: -107.222
Dist. restrs. and SS energy: 5.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -1078.588675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.588675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.369928 (E_RNA)
where:
Base-Base interactions energy: -732.496
where: short stacking energy: -302.891
Base-Backbone interact. energy: -1.132
local terms energy: -363.741349
where:
bonds (distance) C4'-P energy: -71.684
bonds (distance) P-C4' energy: -61.478
flat angles C4'-P-C4' energy: -81.724
flat angles P-C4'-P energy: -47.983
tors. eta vs tors. theta energy: -100.871
Dist. restrs. and SS energy: 18.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -1031.901751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.901751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.306058 (E_RNA)
where:
Base-Base interactions energy: -661.278
where: short stacking energy: -277.921
Base-Backbone interact. energy: 0.082
local terms energy: -372.110364
where:
bonds (distance) C4'-P energy: -79.804
bonds (distance) P-C4' energy: -71.743
flat angles C4'-P-C4' energy: -74.454
flat angles P-C4'-P energy: -52.853
tors. eta vs tors. theta energy: -93.256
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: 7, replica: 2
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -981.800752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.800752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.555998 (E_RNA)
where:
Base-Base interactions energy: -653.351
where: short stacking energy: -261.331
Base-Backbone interact. energy: -0.796
local terms energy: -329.408797
where:
bonds (distance) C4'-P energy: -71.327
bonds (distance) P-C4' energy: -56.408
flat angles C4'-P-C4' energy: -58.482
flat angles P-C4'-P energy: -58.679
tors. eta vs tors. theta energy: -84.513
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: 8, replica: 4
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -867.943669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.943669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.333233 (E_RNA)
where:
Base-Base interactions energy: -557.877
where: short stacking energy: -223.514
Base-Backbone interact. energy: -1.055
local terms energy: -316.400953
where:
bonds (distance) C4'-P energy: -72.846
bonds (distance) P-C4' energy: -67.646
flat angles C4'-P-C4' energy: -52.969
flat angles P-C4'-P energy: -55.545
tors. eta vs tors. theta energy: -67.395
Dist. restrs. and SS energy: 7.390 (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: 3
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -851.637492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.637492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.619924 (E_RNA)
where:
Base-Base interactions energy: -574.350
where: short stacking energy: -250.125
Base-Backbone interact. energy: -2.647
local terms energy: -286.623337
where:
bonds (distance) C4'-P energy: -55.558
bonds (distance) P-C4' energy: -68.442
flat angles C4'-P-C4' energy: -69.568
flat angles P-C4'-P energy: -25.732
tors. eta vs tors. theta energy: -67.323
Dist. restrs. and SS energy: 11.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -786.799931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.799931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.797192 (E_RNA)
where:
Base-Base interactions energy: -518.520
where: short stacking energy: -208.013
Base-Backbone interact. energy: 0.742
local terms energy: -279.019511
where:
bonds (distance) C4'-P energy: -54.482
bonds (distance) P-C4' energy: -65.984
flat angles C4'-P-C4' energy: -61.620
flat angles P-C4'-P energy: -41.701
tors. eta vs tors. theta energy: -55.232
Dist. restrs. and SS energy: 9.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1324.514616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.514616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.358323 (E_RNA)
where:
Base-Base interactions energy: -877.463
where: short stacking energy: -385.362
Base-Backbone interact. energy: -0.421
local terms energy: -447.474906
where:
bonds (distance) C4'-P energy: -66.427
bonds (distance) P-C4' energy: -87.697
flat angles C4'-P-C4' energy: -87.103
flat angles P-C4'-P energy: -69.646
tors. eta vs tors. theta energy: -136.602
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: 9
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1242.387623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.387623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.309600 (E_RNA)
where:
Base-Base interactions energy: -820.630
where: short stacking energy: -342.151
Base-Backbone interact. energy: 0.094
local terms energy: -422.773804
where:
bonds (distance) C4'-P energy: -76.403
bonds (distance) P-C4' energy: -86.291
flat angles C4'-P-C4' energy: -85.015
flat angles P-C4'-P energy: -62.885
tors. eta vs tors. theta energy: -112.179
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1194.918098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.918098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.191031 (E_RNA)
where:
Base-Base interactions energy: -786.692
where: short stacking energy: -322.831
Base-Backbone interact. energy: -0.371
local terms energy: -410.128203
where:
bonds (distance) C4'-P energy: -69.856
bonds (distance) P-C4' energy: -71.430
flat angles C4'-P-C4' energy: -94.974
flat angles P-C4'-P energy: -61.393
tors. eta vs tors. theta energy: -112.475
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1147.678135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.678135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.086898 (E_RNA)
where:
Base-Base interactions energy: -781.627
where: short stacking energy: -342.849
Base-Backbone interact. energy: -1.289
local terms energy: -369.171088
where:
bonds (distance) C4'-P energy: -68.189
bonds (distance) P-C4' energy: -63.851
flat angles C4'-P-C4' energy: -72.889
flat angles P-C4'-P energy: -53.063
tors. eta vs tors. theta energy: -111.180
Dist. restrs. and SS energy: 4.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -1095.091655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.091655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.010859 (E_RNA)
where:
Base-Base interactions energy: -735.344
where: short stacking energy: -306.222
Base-Backbone interact. energy: -1.013
local terms energy: -377.654017
where:
bonds (distance) C4'-P energy: -77.244
bonds (distance) P-C4' energy: -59.574
flat angles C4'-P-C4' energy: -82.939
flat angles P-C4'-P energy: -56.694
tors. eta vs tors. theta energy: -101.203
Dist. restrs. and SS energy: 18.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -1019.297403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.421768 (E_RNA)
where:
Base-Base interactions energy: -650.973
where: short stacking energy: -257.679
Base-Backbone interact. energy: 4.935
local terms energy: -374.383758
where:
bonds (distance) C4'-P energy: -86.715
bonds (distance) P-C4' energy: -83.697
flat angles C4'-P-C4' energy: -58.609
flat angles P-C4'-P energy: -50.794
tors. eta vs tors. theta energy: -94.569
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: 2
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -994.011770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.011770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.783639 (E_RNA)
where:
Base-Base interactions energy: -640.147
where: short stacking energy: -267.209
Base-Backbone interact. energy: -0.587
local terms energy: -356.050322
where:
bonds (distance) C4'-P energy: -76.253
bonds (distance) P-C4' energy: -58.367
flat angles C4'-P-C4' energy: -77.748
flat angles P-C4'-P energy: -51.467
tors. eta vs tors. theta energy: -92.215
Dist. restrs. and SS energy: 2.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -856.230097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.230097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.771624 (E_RNA)
where:
Base-Base interactions energy: -557.156
where: short stacking energy: -232.573
Base-Backbone interact. energy: 2.251
local terms energy: -310.866700
where:
bonds (distance) C4'-P energy: -64.460
bonds (distance) P-C4' energy: -71.567
flat angles C4'-P-C4' energy: -78.961
flat angles P-C4'-P energy: -33.402
tors. eta vs tors. theta energy: -62.476
Dist. restrs. and SS energy: 9.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -801.041281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.041281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.602961 (E_RNA)
where:
Base-Base interactions energy: -501.252
where: short stacking energy: -230.367
Base-Backbone interact. energy: -1.310
local terms energy: -308.041874
where:
bonds (distance) C4'-P energy: -53.313
bonds (distance) P-C4' energy: -66.661
flat angles C4'-P-C4' energy: -61.576
flat angles P-C4'-P energy: -53.093
tors. eta vs tors. theta energy: -73.399
Dist. restrs. and SS energy: 9.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -806.330047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.330047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.546273 (E_RNA)
where:
Base-Base interactions energy: -516.082
where: short stacking energy: -211.104
Base-Backbone interact. energy: 0.697
local terms energy: -295.161284
where:
bonds (distance) C4'-P energy: -61.136
bonds (distance) P-C4' energy: -61.356
flat angles C4'-P-C4' energy: -63.031
flat angles P-C4'-P energy: -43.700
tors. eta vs tors. theta energy: -65.937
Dist. restrs. and SS energy: 4.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1317.894377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.894377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.819215 (E_RNA)
where:
Base-Base interactions energy: -884.201
where: short stacking energy: -386.961
Base-Backbone interact. energy: -0.237
local terms energy: -435.380880
where:
bonds (distance) C4'-P energy: -72.569
bonds (distance) P-C4' energy: -74.982
flat angles C4'-P-C4' energy: -91.865
flat angles P-C4'-P energy: -61.737
tors. eta vs tors. theta energy: -134.228
Dist. restrs. and SS energy: 1.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1226.072161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.072161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.815931 (E_RNA)
where:
Base-Base interactions energy: -808.172
where: short stacking energy: -315.704
Base-Backbone interact. energy: -1.939
local terms energy: -417.705054
where:
bonds (distance) C4'-P energy: -77.335
bonds (distance) P-C4' energy: -76.132
flat angles C4'-P-C4' energy: -94.796
flat angles P-C4'-P energy: -66.230
tors. eta vs tors. theta energy: -103.212
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -1234.594938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.594938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.455372 (E_RNA)
where:
Base-Base interactions energy: -799.298
where: short stacking energy: -346.704
Base-Backbone interact. energy: 0.192
local terms energy: -436.350060
where:
bonds (distance) C4'-P energy: -76.709
bonds (distance) P-C4' energy: -78.825
flat angles C4'-P-C4' energy: -96.661
flat angles P-C4'-P energy: -58.237
tors. eta vs tors. theta energy: -125.917
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1153.648185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.648185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.557614 (E_RNA)
where:
Base-Base interactions energy: -765.071
where: short stacking energy: -309.722
Base-Backbone interact. energy: 3.137
local terms energy: -394.623603
where:
bonds (distance) C4'-P energy: -73.543
bonds (distance) P-C4' energy: -77.505
flat angles C4'-P-C4' energy: -83.862
flat angles P-C4'-P energy: -48.621
tors. eta vs tors. theta energy: -111.092
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -1075.990104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.990104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.824059 (E_RNA)
where:
Base-Base interactions energy: -706.000
where: short stacking energy: -301.626
Base-Backbone interact. energy: -0.588
local terms energy: -386.235720
where:
bonds (distance) C4'-P energy: -72.753
bonds (distance) P-C4' energy: -66.696
flat angles C4'-P-C4' energy: -71.287
flat angles P-C4'-P energy: -65.888
tors. eta vs tors. theta energy: -109.612
Dist. restrs. and SS energy: 16.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -1013.689270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.689270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.950666 (E_RNA)
where:
Base-Base interactions energy: -669.786
where: short stacking energy: -266.603
Base-Backbone interact. energy: -2.944
local terms energy: -343.221005
where:
bonds (distance) C4'-P energy: -62.214
bonds (distance) P-C4' energy: -58.849
flat angles C4'-P-C4' energy: -76.090
flat angles P-C4'-P energy: -49.162
tors. eta vs tors. theta energy: -96.906
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -1014.176944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.176944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.237817 (E_RNA)
where:
Base-Base interactions energy: -676.248
where: short stacking energy: -270.121
Base-Backbone interact. energy: 1.215
local terms energy: -343.203934
where:
bonds (distance) C4'-P energy: -59.081
bonds (distance) P-C4' energy: -64.556
flat angles C4'-P-C4' energy: -74.165
flat angles P-C4'-P energy: -51.453
tors. eta vs tors. theta energy: -93.950
Dist. restrs. and SS energy: 4.061 (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: 4
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -889.675803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.675803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.810106 (E_RNA)
where:
Base-Base interactions energy: -572.187
where: short stacking energy: -227.851
Base-Backbone interact. energy: -0.390
local terms energy: -323.233174
where:
bonds (distance) C4'-P energy: -73.022
bonds (distance) P-C4' energy: -61.351
flat angles C4'-P-C4' energy: -75.657
flat angles P-C4'-P energy: -41.168
tors. eta vs tors. theta energy: -72.036
Dist. restrs. and SS energy: 6.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -825.181373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.181373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.263400 (E_RNA)
where:
Base-Base interactions energy: -519.338
where: short stacking energy: -197.022
Base-Backbone interact. energy: -0.844
local terms energy: -314.081416
where:
bonds (distance) C4'-P energy: -72.335
bonds (distance) P-C4' energy: -70.992
flat angles C4'-P-C4' energy: -69.031
flat angles P-C4'-P energy: -45.300
tors. eta vs tors. theta energy: -56.423
Dist. restrs. and SS energy: 9.082 (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: 237
Temperature: 1.350000
Total energy: -817.744921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.744921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.843327 (E_RNA)
where:
Base-Base interactions energy: -541.452
where: short stacking energy: -221.523
Base-Backbone interact. energy: -0.767
local terms energy: -284.624462
where:
bonds (distance) C4'-P energy: -45.686
bonds (distance) P-C4' energy: -54.299
flat angles C4'-P-C4' energy: -68.811
flat angles P-C4'-P energy: -44.487
tors. eta vs tors. theta energy: -71.342
Dist. restrs. and SS energy: 9.098 (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: 9
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1276.850777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.850777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.992997 (E_RNA)
where:
Base-Base interactions energy: -837.163
where: short stacking energy: -343.373
Base-Backbone interact. energy: -3.017
local terms energy: -438.813501
where:
bonds (distance) C4'-P energy: -76.477
bonds (distance) P-C4' energy: -86.817
flat angles C4'-P-C4' energy: -93.225
flat angles P-C4'-P energy: -64.460
tors. eta vs tors. theta energy: -117.834
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: 2, replica: 5
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1266.605305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.605305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.438913 (E_RNA)
where:
Base-Base interactions energy: -851.173
where: short stacking energy: -365.546
Base-Backbone interact. energy: -0.217
local terms energy: -417.048077
where:
bonds (distance) C4'-P energy: -65.074
bonds (distance) P-C4' energy: -73.746
flat angles C4'-P-C4' energy: -88.078
flat angles P-C4'-P energy: -59.035
tors. eta vs tors. theta energy: -131.115
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: 3, replica: 7
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1173.297646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.297646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.027801 (E_RNA)
where:
Base-Base interactions energy: -777.771
where: short stacking energy: -326.988
Base-Backbone interact. energy: 0.359
local terms energy: -400.616269
where:
bonds (distance) C4'-P energy: -69.678
bonds (distance) P-C4' energy: -71.427
flat angles C4'-P-C4' energy: -91.895
flat angles P-C4'-P energy: -57.461
tors. eta vs tors. theta energy: -110.155
Dist. restrs. and SS energy: 4.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1191.628065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.628065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.384577 (E_RNA)
where:
Base-Base interactions energy: -791.255
where: short stacking energy: -347.151
Base-Backbone interact. energy: 3.409
local terms energy: -404.538675
where:
bonds (distance) C4'-P energy: -77.049
bonds (distance) P-C4' energy: -69.432
flat angles C4'-P-C4' energy: -88.998
flat angles P-C4'-P energy: -58.601
tors. eta vs tors. theta energy: -110.458
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -1072.777061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.777061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.505985 (E_RNA)
where:
Base-Base interactions energy: -716.560
where: short stacking energy: -278.479
Base-Backbone interact. energy: -0.583
local terms energy: -358.363475
where:
bonds (distance) C4'-P energy: -62.040
bonds (distance) P-C4' energy: -75.802
flat angles C4'-P-C4' energy: -69.041
flat angles P-C4'-P energy: -56.312
tors. eta vs tors. theta energy: -95.169
Dist. restrs. and SS energy: 2.729 (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: 238
Temperature: 1.150000
Total energy: -1025.956947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.956947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.936094 (E_RNA)
where:
Base-Base interactions energy: -673.369
where: short stacking energy: -291.273
Base-Backbone interact. energy: -1.138
local terms energy: -368.428779
where:
bonds (distance) C4'-P energy: -71.927
bonds (distance) P-C4' energy: -60.949
flat angles C4'-P-C4' energy: -73.847
flat angles P-C4'-P energy: -63.658
tors. eta vs tors. theta energy: -98.048
Dist. restrs. and SS energy: 16.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -971.612757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.612757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.124993 (E_RNA)
where:
Base-Base interactions energy: -646.160
where: short stacking energy: -249.748
Base-Backbone interact. energy: -0.014
local terms energy: -327.951664
where:
bonds (distance) C4'-P energy: -60.465
bonds (distance) P-C4' energy: -77.082
flat angles C4'-P-C4' energy: -61.872
flat angles P-C4'-P energy: -49.346
tors. eta vs tors. theta energy: -79.186
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -935.879580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.879580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.318347 (E_RNA)
where:
Base-Base interactions energy: -609.669
where: short stacking energy: -246.042
Base-Backbone interact. energy: -1.116
local terms energy: -332.532896
where:
bonds (distance) C4'-P energy: -63.273
bonds (distance) P-C4' energy: -63.688
flat angles C4'-P-C4' energy: -81.548
flat angles P-C4'-P energy: -45.873
tors. eta vs tors. theta energy: -78.151
Dist. restrs. and SS energy: 7.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -860.970771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.970771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.129695 (E_RNA)
where:
Base-Base interactions energy: -546.692
where: short stacking energy: -217.801
Base-Backbone interact. energy: 4.885
local terms energy: -325.322705
where:
bonds (distance) C4'-P energy: -64.980
bonds (distance) P-C4' energy: -62.483
flat angles C4'-P-C4' energy: -72.811
flat angles P-C4'-P energy: -44.021
tors. eta vs tors. theta energy: -81.027
Dist. restrs. and SS energy: 6.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -808.365655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.365655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.098231 (E_RNA)
where:
Base-Base interactions energy: -521.996
where: short stacking energy: -211.352
Base-Backbone interact. energy: 2.787
local terms energy: -294.888703
where:
bonds (distance) C4'-P energy: -70.395
bonds (distance) P-C4' energy: -64.538
flat angles C4'-P-C4' energy: -52.722
flat angles P-C4'-P energy: -37.866
tors. eta vs tors. theta energy: -69.367
Dist. restrs. and SS energy: 5.733 (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: 9
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1322.504766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.504766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.316553 (E_RNA)
where:
Base-Base interactions energy: -892.904
where: short stacking energy: -379.601
Base-Backbone interact. energy: -1.166
local terms energy: -429.246234
where:
bonds (distance) C4'-P energy: -70.871
bonds (distance) P-C4' energy: -70.989
flat angles C4'-P-C4' energy: -94.278
flat angles P-C4'-P energy: -68.595
tors. eta vs tors. theta energy: -124.512
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1186.737233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.737233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.241146 (E_RNA)
where:
Base-Base interactions energy: -794.934
where: short stacking energy: -341.157
Base-Backbone interact. energy: -0.361
local terms energy: -393.946375
where:
bonds (distance) C4'-P energy: -77.113
bonds (distance) P-C4' energy: -71.667
flat angles C4'-P-C4' energy: -77.291
flat angles P-C4'-P energy: -53.712
tors. eta vs tors. theta energy: -114.164
Dist. restrs. and SS energy: 2.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -1237.805520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.805520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.634803 (E_RNA)
where:
Base-Base interactions energy: -833.059
where: short stacking energy: -340.827
Base-Backbone interact. energy: -0.266
local terms energy: -407.309827
where:
bonds (distance) C4'-P energy: -68.264
bonds (distance) P-C4' energy: -73.064
flat angles C4'-P-C4' energy: -87.116
flat angles P-C4'-P energy: -52.772
tors. eta vs tors. theta energy: -126.095
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -1183.100766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.100766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.253343 (E_RNA)
where:
Base-Base interactions energy: -766.821
where: short stacking energy: -318.558
Base-Backbone interact. energy: -0.888
local terms energy: -416.544476
where:
bonds (distance) C4'-P energy: -77.608
bonds (distance) P-C4' energy: -81.200
flat angles C4'-P-C4' energy: -84.443
flat angles P-C4'-P energy: -54.471
tors. eta vs tors. theta energy: -118.822
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -1089.426659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.426659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.054198 (E_RNA)
where:
Base-Base interactions energy: -735.997
where: short stacking energy: -311.476
Base-Backbone interact. energy: 0.528
local terms energy: -355.585870
where:
bonds (distance) C4'-P energy: -62.609
bonds (distance) P-C4' energy: -65.706
flat angles C4'-P-C4' energy: -76.146
flat angles P-C4'-P energy: -57.412
tors. eta vs tors. theta energy: -93.713
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: 6, replica: 2
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -1023.083382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.083382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.234667 (E_RNA)
where:
Base-Base interactions energy: -651.533
where: short stacking energy: -264.333
Base-Backbone interact. energy: -1.482
local terms energy: -371.220284
where:
bonds (distance) C4'-P energy: -73.112
bonds (distance) P-C4' energy: -72.701
flat angles C4'-P-C4' energy: -77.150
flat angles P-C4'-P energy: -57.386
tors. eta vs tors. theta energy: -90.871
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: 7, replica: 8
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -976.145289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.145289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.812561 (E_RNA)
where:
Base-Base interactions energy: -661.180
where: short stacking energy: -271.239
Base-Backbone interact. energy: 0.838
local terms energy: -332.470256
where:
bonds (distance) C4'-P energy: -62.648
bonds (distance) P-C4' energy: -61.248
flat angles C4'-P-C4' energy: -70.862
flat angles P-C4'-P energy: -56.026
tors. eta vs tors. theta energy: -81.686
Dist. restrs. and SS energy: 16.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -852.406721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.406721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.315395 (E_RNA)
where:
Base-Base interactions energy: -541.533
where: short stacking energy: -238.636
Base-Backbone interact. energy: -3.351
local terms energy: -316.431993
where:
bonds (distance) C4'-P energy: -63.103
bonds (distance) P-C4' energy: -73.282
flat angles C4'-P-C4' energy: -76.586
flat angles P-C4'-P energy: -44.648
tors. eta vs tors. theta energy: -58.813
Dist. restrs. and SS energy: 8.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -880.355312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.355312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.034760 (E_RNA)
where:
Base-Base interactions energy: -581.761
where: short stacking energy: -247.338
Base-Backbone interact. energy: 0.751
local terms energy: -302.024818
where:
bonds (distance) C4'-P energy: -62.892
bonds (distance) P-C4' energy: -60.002
flat angles C4'-P-C4' energy: -69.706
flat angles P-C4'-P energy: -38.343
tors. eta vs tors. theta energy: -71.083
Dist. restrs. and SS energy: 2.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -794.387199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.387199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.740073 (E_RNA)
where:
Base-Base interactions energy: -524.938
where: short stacking energy: -209.159
Base-Backbone interact. energy: -0.782
local terms energy: -278.020172
where:
bonds (distance) C4'-P energy: -55.272
bonds (distance) P-C4' energy: -55.681
flat angles C4'-P-C4' energy: -67.338
flat angles P-C4'-P energy: -39.957
tors. eta vs tors. theta energy: -59.772
Dist. restrs. and SS energy: 9.353 (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: 9
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1325.737204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.737204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.027295 (E_RNA)
where:
Base-Base interactions energy: -883.184
where: short stacking energy: -362.657
Base-Backbone interact. energy: -1.514
local terms energy: -442.329816
where:
bonds (distance) C4'-P energy: -76.663
bonds (distance) P-C4' energy: -81.680
flat angles C4'-P-C4' energy: -84.218
flat angles P-C4'-P energy: -72.620
tors. eta vs tors. theta energy: -127.149
Dist. restrs. and SS energy: 1.290 (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: 7
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1221.513064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.513064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.974028 (E_RNA)
where:
Base-Base interactions energy: -805.135
where: short stacking energy: -343.527
Base-Backbone interact. energy: -0.520
local terms energy: -425.319855
where:
bonds (distance) C4'-P energy: -87.337
bonds (distance) P-C4' energy: -82.591
flat angles C4'-P-C4' energy: -84.838
flat angles P-C4'-P energy: -56.676
tors. eta vs tors. theta energy: -113.878
Dist. restrs. and SS energy: 9.461 (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: 6
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1207.816251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.816251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.532664 (E_RNA)
where:
Base-Base interactions energy: -792.677
where: short stacking energy: -341.361
Base-Backbone interact. energy: -1.389
local terms energy: -417.466998
where:
bonds (distance) C4'-P energy: -81.475
bonds (distance) P-C4' energy: -77.005
flat angles C4'-P-C4' energy: -88.089
flat angles P-C4'-P energy: -57.388
tors. eta vs tors. theta energy: -113.510
Dist. restrs. and SS energy: 3.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1226.736309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.736309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.749353 (E_RNA)
where:
Base-Base interactions energy: -814.426
where: short stacking energy: -368.711
Base-Backbone interact. energy: 1.146
local terms energy: -414.469467
where:
bonds (distance) C4'-P energy: -65.454
bonds (distance) P-C4' energy: -82.669
flat angles C4'-P-C4' energy: -78.667
flat angles P-C4'-P energy: -60.257
tors. eta vs tors. theta energy: -127.423
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: 5, replica: 1
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1117.285071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.285071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.889364 (E_RNA)
where:
Base-Base interactions energy: -748.958
where: short stacking energy: -318.616
Base-Backbone interact. energy: 1.316
local terms energy: -371.247620
where:
bonds (distance) C4'-P energy: -73.157
bonds (distance) P-C4' energy: -51.507
flat angles C4'-P-C4' energy: -82.517
flat angles P-C4'-P energy: -55.865
tors. eta vs tors. theta energy: -108.202
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: 6, replica: 2
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -998.604653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.604653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.513563 (E_RNA)
where:
Base-Base interactions energy: -646.150
where: short stacking energy: -271.157
Base-Backbone interact. energy: -0.332
local terms energy: -354.031442
where:
bonds (distance) C4'-P energy: -73.686
bonds (distance) P-C4' energy: -66.030
flat angles C4'-P-C4' energy: -75.682
flat angles P-C4'-P energy: -56.036
tors. eta vs tors. theta energy: -82.597
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: 7, replica: 8
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -986.404664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.404664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.203705 (E_RNA)
where:
Base-Base interactions energy: -635.147
where: short stacking energy: -275.660
Base-Backbone interact. energy: -0.720
local terms energy: -368.336705
where:
bonds (distance) C4'-P energy: -64.660
bonds (distance) P-C4' energy: -79.490
flat angles C4'-P-C4' energy: -84.104
flat angles P-C4'-P energy: -48.364
tors. eta vs tors. theta energy: -91.718
Dist. restrs. and SS energy: 17.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -859.018894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.018894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.086067 (E_RNA)
where:
Base-Base interactions energy: -551.324
where: short stacking energy: -239.637
Base-Backbone interact. energy: 2.266
local terms energy: -314.028317
where:
bonds (distance) C4'-P energy: -60.877
bonds (distance) P-C4' energy: -62.079
flat angles C4'-P-C4' energy: -68.438
flat angles P-C4'-P energy: -55.616
tors. eta vs tors. theta energy: -67.018
Dist. restrs. and SS energy: 4.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -846.972495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.972495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.001259 (E_RNA)
where:
Base-Base interactions energy: -557.158
where: short stacking energy: -232.701
Base-Backbone interact. energy: -0.973
local terms energy: -297.869828
where:
bonds (distance) C4'-P energy: -66.195
bonds (distance) P-C4' energy: -61.059
flat angles C4'-P-C4' energy: -62.032
flat angles P-C4'-P energy: -47.315
tors. eta vs tors. theta energy: -61.269
Dist. restrs. and SS energy: 9.029 (S_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: 240
Temperature: 1.350000
Total energy: -770.472834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.472834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.920203 (E_RNA)
where:
Base-Base interactions energy: -505.849
where: short stacking energy: -208.503
Base-Backbone interact. energy: -1.021
local terms energy: -271.049988
where:
bonds (distance) C4'-P energy: -51.337
bonds (distance) P-C4' energy: -62.289
flat angles C4'-P-C4' energy: -65.163
flat angles P-C4'-P energy: -33.699
tors. eta vs tors. theta energy: -58.562
Dist. restrs. and SS energy: 7.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1334.669632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.669632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.182965 (E_RNA)
where:
Base-Base interactions energy: -911.174
where: short stacking energy: -372.969
Base-Backbone interact. energy: -3.981
local terms energy: -420.027956
where:
bonds (distance) C4'-P energy: -66.314
bonds (distance) P-C4' energy: -75.056
flat angles C4'-P-C4' energy: -88.503
flat angles P-C4'-P energy: -58.876
tors. eta vs tors. theta energy: -131.280
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: 2, replica: 7
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1190.812019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.812019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.375672 (E_RNA)
where:
Base-Base interactions energy: -800.137
where: short stacking energy: -339.479
Base-Backbone interact. energy: -0.504
local terms energy: -400.735116
where:
bonds (distance) C4'-P energy: -74.388
bonds (distance) P-C4' energy: -74.731
flat angles C4'-P-C4' energy: -86.489
flat angles P-C4'-P energy: -54.600
tors. eta vs tors. theta energy: -110.527
Dist. restrs. and SS energy: 10.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1199.474336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.474336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.729610 (E_RNA)
where:
Base-Base interactions energy: -808.988
where: short stacking energy: -350.651
Base-Backbone interact. energy: -0.432
local terms energy: -393.309692
where:
bonds (distance) C4'-P energy: -72.778
bonds (distance) P-C4' energy: -77.655
flat angles C4'-P-C4' energy: -76.114
flat angles P-C4'-P energy: -41.569
tors. eta vs tors. theta energy: -125.195
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: 5
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1186.681150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.681150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.204174 (E_RNA)
where:
Base-Base interactions energy: -789.739
where: short stacking energy: -325.486
Base-Backbone interact. energy: 1.048
local terms energy: -399.513111
where:
bonds (distance) C4'-P energy: -75.654
bonds (distance) P-C4' energy: -71.465
flat angles C4'-P-C4' energy: -80.660
flat angles P-C4'-P energy: -57.335
tors. eta vs tors. theta energy: -114.400
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: 5, replica: 1
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1095.949901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.949901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.143930 (E_RNA)
where:
Base-Base interactions energy: -715.070
where: short stacking energy: -301.013
Base-Backbone interact. energy: 3.987
local terms energy: -386.061053
where:
bonds (distance) C4'-P energy: -74.650
bonds (distance) P-C4' energy: -73.734
flat angles C4'-P-C4' energy: -77.949
flat angles P-C4'-P energy: -57.580
tors. eta vs tors. theta energy: -102.147
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -1029.247514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.247514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.201072 (E_RNA)
where:
Base-Base interactions energy: -671.750
where: short stacking energy: -257.898
Base-Backbone interact. energy: -0.875
local terms energy: -357.575706
where:
bonds (distance) C4'-P energy: -71.834
bonds (distance) P-C4' energy: -76.067
flat angles C4'-P-C4' energy: -71.759
flat angles P-C4'-P energy: -52.828
tors. eta vs tors. theta energy: -85.089
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: 7, replica: 8
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -973.208806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.208806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.791460 (E_RNA)
where:
Base-Base interactions energy: -651.527
where: short stacking energy: -288.315
Base-Backbone interact. energy: -0.207
local terms energy: -339.056666
where:
bonds (distance) C4'-P energy: -67.338
bonds (distance) P-C4' energy: -66.040
flat angles C4'-P-C4' energy: -70.622
flat angles P-C4'-P energy: -40.358
tors. eta vs tors. theta energy: -94.699
Dist. restrs. and SS energy: 17.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -862.407313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.407313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.065545 (E_RNA)
where:
Base-Base interactions energy: -549.596
where: short stacking energy: -235.154
Base-Backbone interact. energy: 2.708
local terms energy: -322.177861
where:
bonds (distance) C4'-P energy: -71.836
bonds (distance) P-C4' energy: -85.961
flat angles C4'-P-C4' energy: -63.885
flat angles P-C4'-P energy: -42.160
tors. eta vs tors. theta energy: -58.336
Dist. restrs. and SS energy: 6.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -846.279700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.279700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.376522 (E_RNA)
where:
Base-Base interactions energy: -565.284
where: short stacking energy: -223.422
Base-Backbone interact. energy: -1.457
local terms energy: -286.635088
where:
bonds (distance) C4'-P energy: -60.017
bonds (distance) P-C4' energy: -56.466
flat angles C4'-P-C4' energy: -67.118
flat angles P-C4'-P energy: -39.063
tors. eta vs tors. theta energy: -63.972
Dist. restrs. and SS energy: 7.097 (S_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: 241
Temperature: 1.350000
Total energy: -746.520735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.520735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.053190 (E_RNA)
where:
Base-Base interactions energy: -485.878
where: short stacking energy: -186.208
Base-Backbone interact. energy: -0.126
local terms energy: -272.048784
where:
bonds (distance) C4'-P energy: -55.387
bonds (distance) P-C4' energy: -60.633
flat angles C4'-P-C4' energy: -54.585
flat angles P-C4'-P energy: -54.792
tors. eta vs tors. theta energy: -46.652
Dist. restrs. and SS energy: 11.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1334.379796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.379796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.717847 (E_RNA)
where:
Base-Base interactions energy: -891.448
where: short stacking energy: -356.769
Base-Backbone interact. energy: -0.170
local terms energy: -444.100695
where:
bonds (distance) C4'-P energy: -83.197
bonds (distance) P-C4' energy: -81.446
flat angles C4'-P-C4' energy: -92.470
flat angles P-C4'-P energy: -62.842
tors. eta vs tors. theta energy: -124.145
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1194.038909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.038909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.958826 (E_RNA)
where:
Base-Base interactions energy: -785.565
where: short stacking energy: -339.348
Base-Backbone interact. energy: 0.609
local terms energy: -416.002306
where:
bonds (distance) C4'-P energy: -71.319
bonds (distance) P-C4' energy: -83.028
flat angles C4'-P-C4' energy: -85.184
flat angles P-C4'-P energy: -64.403
tors. eta vs tors. theta energy: -112.068
Dist. restrs. and SS energy: 6.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1259.122474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.122474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.298269 (E_RNA)
where:
Base-Base interactions energy: -848.502
where: short stacking energy: -366.643
Base-Backbone interact. energy: -0.273
local terms energy: -411.522991
where:
bonds (distance) C4'-P energy: -64.437
bonds (distance) P-C4' energy: -77.833
flat angles C4'-P-C4' energy: -82.896
flat angles P-C4'-P energy: -55.919
tors. eta vs tors. theta energy: -130.439
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: 4, replica: 6
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1174.419552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.419552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.936586 (E_RNA)
where:
Base-Base interactions energy: -793.040
where: short stacking energy: -319.376
Base-Backbone interact. energy: 0.769
local terms energy: -383.665187
where:
bonds (distance) C4'-P energy: -73.811
bonds (distance) P-C4' energy: -63.734
flat angles C4'-P-C4' energy: -82.369
flat angles P-C4'-P energy: -49.143
tors. eta vs tors. theta energy: -114.609
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -1119.133041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.133041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.577276 (E_RNA)
where:
Base-Base interactions energy: -755.262
where: short stacking energy: -313.370
Base-Backbone interact. energy: 2.417
local terms energy: -367.733085
where:
bonds (distance) C4'-P energy: -66.358
bonds (distance) P-C4' energy: -67.720
flat angles C4'-P-C4' energy: -86.829
flat angles P-C4'-P energy: -45.117
tors. eta vs tors. theta energy: -101.710
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -1043.683477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.683477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.054131 (E_RNA)
where:
Base-Base interactions energy: -690.505
where: short stacking energy: -279.381
Base-Backbone interact. energy: -0.750
local terms energy: -353.799475
where:
bonds (distance) C4'-P energy: -68.174
bonds (distance) P-C4' energy: -63.347
flat angles C4'-P-C4' energy: -70.150
flat angles P-C4'-P energy: -50.280
tors. eta vs tors. theta energy: -101.848
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -987.272116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.272116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.765972 (E_RNA)
where:
Base-Base interactions energy: -650.821
where: short stacking energy: -271.027
Base-Backbone interact. energy: -1.548
local terms energy: -352.397164
where:
bonds (distance) C4'-P energy: -66.826
bonds (distance) P-C4' energy: -59.212
flat angles C4'-P-C4' energy: -78.294
flat angles P-C4'-P energy: -46.583
tors. eta vs tors. theta energy: -101.481
Dist. restrs. and SS energy: 17.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -861.817780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.817780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.975886 (E_RNA)
where:
Base-Base interactions energy: -557.264
where: short stacking energy: -211.702
Base-Backbone interact. energy: 0.098
local terms energy: -314.810317
where:
bonds (distance) C4'-P energy: -65.647
bonds (distance) P-C4' energy: -69.633
flat angles C4'-P-C4' energy: -76.372
flat angles P-C4'-P energy: -45.277
tors. eta vs tors. theta energy: -57.882
Dist. restrs. and SS energy: 10.158 (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: 3
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -836.017301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.017301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.808487 (E_RNA)
where:
Base-Base interactions energy: -516.203
where: short stacking energy: -224.875
Base-Backbone interact. energy: -2.267
local terms energy: -327.339146
where:
bonds (distance) C4'-P energy: -62.387
bonds (distance) P-C4' energy: -71.909
flat angles C4'-P-C4' energy: -65.691
flat angles P-C4'-P energy: -57.996
tors. eta vs tors. theta energy: -69.356
Dist. restrs. and SS energy: 9.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -765.350159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.350159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.491475 (E_RNA)
where:
Base-Base interactions energy: -498.723
where: short stacking energy: -212.766
Base-Backbone interact. energy: 0.418
local terms energy: -285.186076
where:
bonds (distance) C4'-P energy: -58.015
bonds (distance) P-C4' energy: -58.035
flat angles C4'-P-C4' energy: -71.880
flat angles P-C4'-P energy: -31.975
tors. eta vs tors. theta energy: -65.281
Dist. restrs. and SS energy: 18.141 (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: 9
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1352.727807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.727807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.613649 (E_RNA)
where:
Base-Base interactions energy: -901.250
where: short stacking energy: -378.022
Base-Backbone interact. energy: -2.436
local terms energy: -449.927335
where:
bonds (distance) C4'-P energy: -83.455
bonds (distance) P-C4' energy: -80.564
flat angles C4'-P-C4' energy: -89.713
flat angles P-C4'-P energy: -70.069
tors. eta vs tors. theta energy: -126.127
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: 2, replica: 5
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1244.073746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.073746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.105084 (E_RNA)
where:
Base-Base interactions energy: -827.602
where: short stacking energy: -347.339
Base-Backbone interact. energy: 3.166
local terms energy: -420.669703
where:
bonds (distance) C4'-P energy: -82.824
bonds (distance) P-C4' energy: -74.218
flat angles C4'-P-C4' energy: -85.309
flat angles P-C4'-P energy: -59.769
tors. eta vs tors. theta energy: -118.549
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1187.010769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.010769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.652400 (E_RNA)
where:
Base-Base interactions energy: -785.594
where: short stacking energy: -342.332
Base-Backbone interact. energy: -0.080
local terms energy: -404.978562
where:
bonds (distance) C4'-P energy: -75.362
bonds (distance) P-C4' energy: -84.420
flat angles C4'-P-C4' energy: -77.035
flat angles P-C4'-P energy: -52.357
tors. eta vs tors. theta energy: -115.805
Dist. restrs. and SS energy: 3.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1183.529375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.529375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.915249 (E_RNA)
where:
Base-Base interactions energy: -754.698
where: short stacking energy: -336.483
Base-Backbone interact. energy: -0.710
local terms energy: -429.506980
where:
bonds (distance) C4'-P energy: -82.863
bonds (distance) P-C4' energy: -79.789
flat angles C4'-P-C4' energy: -93.670
flat angles P-C4'-P energy: -55.691
tors. eta vs tors. theta energy: -117.495
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -1106.018382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.018382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.455535 (E_RNA)
where:
Base-Base interactions energy: -730.970
where: short stacking energy: -312.562
Base-Backbone interact. energy: -0.277
local terms energy: -376.209500
where:
bonds (distance) C4'-P energy: -53.716
bonds (distance) P-C4' energy: -75.246
flat angles C4'-P-C4' energy: -79.111
flat angles P-C4'-P energy: -57.860
tors. eta vs tors. theta energy: -110.276
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: 6, replica: 2
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -1071.082927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.082927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.781452 (E_RNA)
where:
Base-Base interactions energy: -723.035
where: short stacking energy: -288.765
Base-Backbone interact. energy: -0.197
local terms energy: -349.548846
where:
bonds (distance) C4'-P energy: -65.159
bonds (distance) P-C4' energy: -69.532
flat angles C4'-P-C4' energy: -80.672
flat angles P-C4'-P energy: -44.475
tors. eta vs tors. theta energy: -89.712
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: 8
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -956.621968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.621968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.965184 (E_RNA)
where:
Base-Base interactions energy: -634.516
where: short stacking energy: -255.444
Base-Backbone interact. energy: 0.374
local terms energy: -342.823254
where:
bonds (distance) C4'-P energy: -69.012
bonds (distance) P-C4' energy: -68.304
flat angles C4'-P-C4' energy: -77.786
flat angles P-C4'-P energy: -41.439
tors. eta vs tors. theta energy: -86.283
Dist. restrs. and SS energy: 20.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -845.457711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.457711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.198207 (E_RNA)
where:
Base-Base interactions energy: -541.636
where: short stacking energy: -225.481
Base-Backbone interact. energy: -0.581
local terms energy: -307.981872
where:
bonds (distance) C4'-P energy: -71.719
bonds (distance) P-C4' energy: -48.791
flat angles C4'-P-C4' energy: -66.664
flat angles P-C4'-P energy: -57.832
tors. eta vs tors. theta energy: -62.976
Dist. restrs. and SS energy: 4.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -839.045477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.045477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.234536 (E_RNA)
where:
Base-Base interactions energy: -541.685
where: short stacking energy: -209.951
Base-Backbone interact. energy: 2.953
local terms energy: -304.502640
where:
bonds (distance) C4'-P energy: -70.919
bonds (distance) P-C4' energy: -67.222
flat angles C4'-P-C4' energy: -65.810
flat angles P-C4'-P energy: -44.579
tors. eta vs tors. theta energy: -55.973
Dist. restrs. and SS energy: 4.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -798.910837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.910837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.123986 (E_RNA)
where:
Base-Base interactions energy: -504.277
where: short stacking energy: -193.965
Base-Backbone interact. energy: -0.028
local terms energy: -298.819073
where:
bonds (distance) C4'-P energy: -59.889
bonds (distance) P-C4' energy: -68.004
flat angles C4'-P-C4' energy: -66.771
flat angles P-C4'-P energy: -45.289
tors. eta vs tors. theta energy: -58.865
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: 9
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1338.175954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.175954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.136589 (E_RNA)
where:
Base-Base interactions energy: -901.164
where: short stacking energy: -379.309
Base-Backbone interact. energy: -2.201
local terms energy: -435.771389
where:
bonds (distance) C4'-P energy: -79.622
bonds (distance) P-C4' energy: -84.279
flat angles C4'-P-C4' energy: -90.404
flat angles P-C4'-P energy: -58.905
tors. eta vs tors. theta energy: -122.562
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: 2, replica: 5
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1242.499242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.499242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.774738 (E_RNA)
where:
Base-Base interactions energy: -810.018
where: short stacking energy: -343.252
Base-Backbone interact. energy: -1.636
local terms energy: -432.120355
where:
bonds (distance) C4'-P energy: -66.378
bonds (distance) P-C4' energy: -79.464
flat angles C4'-P-C4' energy: -94.186
flat angles P-C4'-P energy: -68.923
tors. eta vs tors. theta energy: -123.169
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1210.118614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.118614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.669929 (E_RNA)
where:
Base-Base interactions energy: -804.352
where: short stacking energy: -351.518
Base-Backbone interact. energy: -0.407
local terms energy: -410.910891
where:
bonds (distance) C4'-P energy: -74.852
bonds (distance) P-C4' energy: -67.217
flat angles C4'-P-C4' energy: -82.066
flat angles P-C4'-P energy: -64.335
tors. eta vs tors. theta energy: -122.440
Dist. restrs. and SS energy: 5.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1174.026354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.026354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.208652 (E_RNA)
where:
Base-Base interactions energy: -773.093
where: short stacking energy: -334.194
Base-Backbone interact. energy: 0.669
local terms energy: -403.784520
where:
bonds (distance) C4'-P energy: -79.293
bonds (distance) P-C4' energy: -66.129
flat angles C4'-P-C4' energy: -92.403
flat angles P-C4'-P energy: -48.870
tors. eta vs tors. theta energy: -117.089
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1104.976992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.976992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.477773 (E_RNA)
where:
Base-Base interactions energy: -723.013
where: short stacking energy: -310.728
Base-Backbone interact. energy: -0.174
local terms energy: -383.290136
where:
bonds (distance) C4'-P energy: -78.047
bonds (distance) P-C4' energy: -69.146
flat angles C4'-P-C4' energy: -77.591
flat angles P-C4'-P energy: -54.019
tors. eta vs tors. theta energy: -104.486
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: 1
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -1039.470420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.470420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.787758 (E_RNA)
where:
Base-Base interactions energy: -667.145
where: short stacking energy: -300.004
Base-Backbone interact. energy: 4.926
local terms energy: -378.568815
where:
bonds (distance) C4'-P energy: -75.747
bonds (distance) P-C4' energy: -81.071
flat angles C4'-P-C4' energy: -69.761
flat angles P-C4'-P energy: -54.309
tors. eta vs tors. theta energy: -97.681
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: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -942.578344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.578344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.234413 (E_RNA)
where:
Base-Base interactions energy: -615.773
where: short stacking energy: -264.289
Base-Backbone interact. energy: -0.058
local terms energy: -342.403599
where:
bonds (distance) C4'-P energy: -72.820
bonds (distance) P-C4' energy: -65.335
flat angles C4'-P-C4' energy: -61.387
flat angles P-C4'-P energy: -52.023
tors. eta vs tors. theta energy: -90.839
Dist. restrs. and SS energy: 15.656 (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: 3
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -897.216268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.216268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.118026 (E_RNA)
where:
Base-Base interactions energy: -597.066
where: short stacking energy: -263.875
Base-Backbone interact. energy: 1.000
local terms energy: -306.052077
where:
bonds (distance) C4'-P energy: -67.500
bonds (distance) P-C4' energy: -62.466
flat angles C4'-P-C4' energy: -62.838
flat angles P-C4'-P energy: -33.685
tors. eta vs tors. theta energy: -79.563
Dist. restrs. and SS energy: 4.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -834.584664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.584664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.219827 (E_RNA)
where:
Base-Base interactions energy: -536.563
where: short stacking energy: -217.767
Base-Backbone interact. energy: -1.051
local terms energy: -301.605079
where:
bonds (distance) C4'-P energy: -55.261
bonds (distance) P-C4' energy: -70.164
flat angles C4'-P-C4' energy: -65.309
flat angles P-C4'-P energy: -49.532
tors. eta vs tors. theta energy: -61.340
Dist. restrs. and SS energy: 4.635 (S_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: 244
Temperature: 1.350000
Total energy: -819.499854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.499854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.293286 (E_RNA)
where:
Base-Base interactions energy: -532.867
where: short stacking energy: -200.249
Base-Backbone interact. energy: -1.084
local terms energy: -292.341715
where:
bonds (distance) C4'-P energy: -57.038
bonds (distance) P-C4' energy: -66.464
flat angles C4'-P-C4' energy: -55.496
flat angles P-C4'-P energy: -46.450
tors. eta vs tors. theta energy: -66.894
Dist. restrs. and SS energy: 6.793 (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: 9
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1334.627805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.627805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.615373 (E_RNA)
where:
Base-Base interactions energy: -900.781
where: short stacking energy: -380.627
Base-Backbone interact. energy: -0.221
local terms energy: -435.612909
where:
bonds (distance) C4'-P energy: -79.274
bonds (distance) P-C4' energy: -78.291
flat angles C4'-P-C4' energy: -89.414
flat angles P-C4'-P energy: -66.173
tors. eta vs tors. theta energy: -122.460
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1266.880051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.880051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.779250 (E_RNA)
where:
Base-Base interactions energy: -838.152
where: short stacking energy: -366.842
Base-Backbone interact. energy: 0.544
local terms energy: -431.171697
where:
bonds (distance) C4'-P energy: -77.666
bonds (distance) P-C4' energy: -67.510
flat angles C4'-P-C4' energy: -93.805
flat angles P-C4'-P energy: -67.033
tors. eta vs tors. theta energy: -125.158
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1194.159745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.159745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.107681 (E_RNA)
where:
Base-Base interactions energy: -796.733
where: short stacking energy: -339.873
Base-Backbone interact. energy: -0.697
local terms energy: -405.677099
where:
bonds (distance) C4'-P energy: -75.484
bonds (distance) P-C4' energy: -77.258
flat angles C4'-P-C4' energy: -83.318
flat angles P-C4'-P energy: -55.856
tors. eta vs tors. theta energy: -113.761
Dist. restrs. and SS energy: 8.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1196.268651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.268651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.375526 (E_RNA)
where:
Base-Base interactions energy: -791.438
where: short stacking energy: -351.016
Base-Backbone interact. energy: -1.056
local terms energy: -404.881302
where:
bonds (distance) C4'-P energy: -68.973
bonds (distance) P-C4' energy: -76.190
flat angles C4'-P-C4' energy: -79.892
flat angles P-C4'-P energy: -59.004
tors. eta vs tors. theta energy: -120.822
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: 2
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1124.591269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.591269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.719665 (E_RNA)
where:
Base-Base interactions energy: -746.349
where: short stacking energy: -285.876
Base-Backbone interact. energy: -0.857
local terms energy: -378.513596
where:
bonds (distance) C4'-P energy: -81.723
bonds (distance) P-C4' energy: -66.090
flat angles C4'-P-C4' energy: -67.396
flat angles P-C4'-P energy: -63.997
tors. eta vs tors. theta energy: -99.309
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: 6, replica: 1
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -1051.230842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.230842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.731975 (E_RNA)
where:
Base-Base interactions energy: -697.924
where: short stacking energy: -288.241
Base-Backbone interact. energy: 1.884
local terms energy: -356.691669
where:
bonds (distance) C4'-P energy: -60.918
bonds (distance) P-C4' energy: -70.365
flat angles C4'-P-C4' energy: -78.207
flat angles P-C4'-P energy: -49.636
tors. eta vs tors. theta energy: -97.566
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -962.566769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.566769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.172268 (E_RNA)
where:
Base-Base interactions energy: -639.560
where: short stacking energy: -268.109
Base-Backbone interact. energy: -0.016
local terms energy: -340.596038
where:
bonds (distance) C4'-P energy: -69.007
bonds (distance) P-C4' energy: -64.122
flat angles C4'-P-C4' energy: -85.320
flat angles P-C4'-P energy: -38.481
tors. eta vs tors. theta energy: -83.667
Dist. restrs. and SS energy: 17.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -859.235500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.235500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.184435 (E_RNA)
where:
Base-Base interactions energy: -566.378
where: short stacking energy: -218.739
Base-Backbone interact. energy: -1.492
local terms energy: -295.314754
where:
bonds (distance) C4'-P energy: -66.231
bonds (distance) P-C4' energy: -57.709
flat angles C4'-P-C4' energy: -68.319
flat angles P-C4'-P energy: -40.431
tors. eta vs tors. theta energy: -62.625
Dist. restrs. and SS energy: 3.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -827.851360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.851360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.841527 (E_RNA)
where:
Base-Base interactions energy: -538.583
where: short stacking energy: -230.855
Base-Backbone interact. energy: -1.030
local terms energy: -294.229249
where:
bonds (distance) C4'-P energy: -57.485
bonds (distance) P-C4' energy: -69.693
flat angles C4'-P-C4' energy: -62.549
flat angles P-C4'-P energy: -40.509
tors. eta vs tors. theta energy: -63.993
Dist. restrs. and SS energy: 5.990 (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: 4
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -788.321911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.321911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.492028 (E_RNA)
where:
Base-Base interactions energy: -504.007
where: short stacking energy: -204.469
Base-Backbone interact. energy: 4.038
local terms energy: -294.522793
where:
bonds (distance) C4'-P energy: -56.837
bonds (distance) P-C4' energy: -62.605
flat angles C4'-P-C4' energy: -72.016
flat angles P-C4'-P energy: -42.602
tors. eta vs tors. theta energy: -60.463
Dist. restrs. and SS energy: 6.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1321.632690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.632690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.329410 (E_RNA)
where:
Base-Base interactions energy: -897.694
where: short stacking energy: -377.288
Base-Backbone interact. energy: 1.554
local terms energy: -426.190082
where:
bonds (distance) C4'-P energy: -73.788
bonds (distance) P-C4' energy: -72.601
flat angles C4'-P-C4' energy: -91.215
flat angles P-C4'-P energy: -64.061
tors. eta vs tors. theta energy: -124.525
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1266.367049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.367049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.560292 (E_RNA)
where:
Base-Base interactions energy: -830.295
where: short stacking energy: -345.379
Base-Backbone interact. energy: 0.669
local terms energy: -438.933498
where:
bonds (distance) C4'-P energy: -76.068
bonds (distance) P-C4' energy: -78.794
flat angles C4'-P-C4' energy: -88.679
flat angles P-C4'-P energy: -68.308
tors. eta vs tors. theta energy: -127.083
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1181.511316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.511316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.758086 (E_RNA)
where:
Base-Base interactions energy: -791.942
where: short stacking energy: -330.169
Base-Backbone interact. energy: 0.881
local terms energy: -395.697260
where:
bonds (distance) C4'-P energy: -73.453
bonds (distance) P-C4' energy: -72.668
flat angles C4'-P-C4' energy: -83.671
flat angles P-C4'-P energy: -55.130
tors. eta vs tors. theta energy: -110.775
Dist. restrs. and SS energy: 5.247 (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: 6
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1153.465930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.465930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.025265 (E_RNA)
where:
Base-Base interactions energy: -767.163
where: short stacking energy: -310.711
Base-Backbone interact. energy: 0.017
local terms energy: -387.879176
where:
bonds (distance) C4'-P energy: -76.400
bonds (distance) P-C4' energy: -77.395
flat angles C4'-P-C4' energy: -75.690
flat angles P-C4'-P energy: -60.055
tors. eta vs tors. theta energy: -98.338
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1085.607970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.607970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.443559 (E_RNA)
where:
Base-Base interactions energy: -702.608
where: short stacking energy: -294.865
Base-Backbone interact. energy: 3.292
local terms energy: -388.127518
where:
bonds (distance) C4'-P energy: -62.690
bonds (distance) P-C4' energy: -73.278
flat angles C4'-P-C4' energy: -87.220
flat angles P-C4'-P energy: -61.357
tors. eta vs tors. theta energy: -103.584
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -1066.194579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.194579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.828608 (E_RNA)
where:
Base-Base interactions energy: -716.853
where: short stacking energy: -301.804
Base-Backbone interact. energy: 0.657
local terms energy: -353.632309
where:
bonds (distance) C4'-P energy: -66.931
bonds (distance) P-C4' energy: -69.313
flat angles C4'-P-C4' energy: -73.281
flat angles P-C4'-P energy: -55.851
tors. eta vs tors. theta energy: -88.257
Dist. restrs. and SS energy: 3.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -912.634655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.634655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.742131 (E_RNA)
where:
Base-Base interactions energy: -603.090
where: short stacking energy: -253.489
Base-Backbone interact. energy: 4.429
local terms energy: -323.081030
where:
bonds (distance) C4'-P energy: -76.317
bonds (distance) P-C4' energy: -68.409
flat angles C4'-P-C4' energy: -65.261
flat angles P-C4'-P energy: -48.649
tors. eta vs tors. theta energy: -64.445
Dist. restrs. and SS energy: 9.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -891.844585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.844585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.354549 (E_RNA)
where:
Base-Base interactions energy: -586.735
where: short stacking energy: -236.591
Base-Backbone interact. energy: -1.064
local terms energy: -320.555886
where:
bonds (distance) C4'-P energy: -67.568
bonds (distance) P-C4' energy: -68.064
flat angles C4'-P-C4' energy: -66.491
flat angles P-C4'-P energy: -35.479
tors. eta vs tors. theta energy: -82.954
Dist. restrs. and SS energy: 16.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -845.384011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.384011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.698398 (E_RNA)
where:
Base-Base interactions energy: -565.214
where: short stacking energy: -231.500
Base-Backbone interact. energy: -1.716
local terms energy: -286.768515
where:
bonds (distance) C4'-P energy: -49.916
bonds (distance) P-C4' energy: -54.841
flat angles C4'-P-C4' energy: -70.036
flat angles P-C4'-P energy: -47.639
tors. eta vs tors. theta energy: -64.337
Dist. restrs. and SS energy: 8.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -826.622637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.622637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.352380 (E_RNA)
where:
Base-Base interactions energy: -543.933
where: short stacking energy: -222.023
Base-Backbone interact. energy: 7.375
local terms energy: -295.793793
where:
bonds (distance) C4'-P energy: -59.350
bonds (distance) P-C4' energy: -70.225
flat angles C4'-P-C4' energy: -58.465
flat angles P-C4'-P energy: -39.222
tors. eta vs tors. theta energy: -68.531
Dist. restrs. and SS energy: 5.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1292.405116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.405116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.319467 (E_RNA)
where:
Base-Base interactions energy: -855.281
where: short stacking energy: -361.006
Base-Backbone interact. energy: -1.391
local terms energy: -436.647731
where:
bonds (distance) C4'-P energy: -79.646
bonds (distance) P-C4' energy: -80.148
flat angles C4'-P-C4' energy: -95.383
flat angles P-C4'-P energy: -64.409
tors. eta vs tors. theta energy: -117.062
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: 5
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1255.084695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.084695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.855438 (E_RNA)
where:
Base-Base interactions energy: -835.057
where: short stacking energy: -355.546
Base-Backbone interact. energy: 0.049
local terms energy: -421.847408
where:
bonds (distance) C4'-P energy: -70.320
bonds (distance) P-C4' energy: -81.058
flat angles C4'-P-C4' energy: -89.191
flat angles P-C4'-P energy: -62.907
tors. eta vs tors. theta energy: -118.372
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1192.486809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.486809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.714797 (E_RNA)
where:
Base-Base interactions energy: -795.847
where: short stacking energy: -339.220
Base-Backbone interact. energy: -0.848
local terms energy: -403.019465
where:
bonds (distance) C4'-P energy: -78.681
bonds (distance) P-C4' energy: -67.487
flat angles C4'-P-C4' energy: -93.517
flat angles P-C4'-P energy: -52.409
tors. eta vs tors. theta energy: -110.926
Dist. restrs. and SS energy: 7.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1148.466661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.466661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.166121 (E_RNA)
where:
Base-Base interactions energy: -724.054
where: short stacking energy: -301.268
Base-Backbone interact. energy: -0.271
local terms energy: -425.840914
where:
bonds (distance) C4'-P energy: -88.613
bonds (distance) P-C4' energy: -76.879
flat angles C4'-P-C4' energy: -90.914
flat angles P-C4'-P energy: -62.308
tors. eta vs tors. theta energy: -107.127
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -1091.956776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.956776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.249086 (E_RNA)
where:
Base-Base interactions energy: -710.314
where: short stacking energy: -280.127
Base-Backbone interact. energy: -1.119
local terms energy: -382.815754
where:
bonds (distance) C4'-P energy: -68.904
bonds (distance) P-C4' energy: -72.328
flat angles C4'-P-C4' energy: -84.046
flat angles P-C4'-P energy: -51.758
tors. eta vs tors. theta energy: -105.781
Dist. restrs. and SS energy: 2.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -1059.162843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.162843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.259235 (E_RNA)
where:
Base-Base interactions energy: -705.084
where: short stacking energy: -291.670
Base-Backbone interact. energy: -1.047
local terms energy: -356.127815
where:
bonds (distance) C4'-P energy: -60.300
bonds (distance) P-C4' energy: -58.691
flat angles C4'-P-C4' energy: -75.784
flat angles P-C4'-P energy: -60.380
tors. eta vs tors. theta energy: -100.974
Dist. restrs. and SS energy: 3.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -931.073046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.073046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.059213 (E_RNA)
where:
Base-Base interactions energy: -604.561
where: short stacking energy: -257.422
Base-Backbone interact. energy: -0.422
local terms energy: -335.075844
where:
bonds (distance) C4'-P energy: -69.093
bonds (distance) P-C4' energy: -68.928
flat angles C4'-P-C4' energy: -65.587
flat angles P-C4'-P energy: -43.400
tors. eta vs tors. theta energy: -88.068
Dist. restrs. and SS energy: 8.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -925.902712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.902712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.685092 (E_RNA)
where:
Base-Base interactions energy: -624.709
where: short stacking energy: -257.447
Base-Backbone interact. energy: 0.963
local terms energy: -318.939138
where:
bonds (distance) C4'-P energy: -64.396
bonds (distance) P-C4' energy: -66.036
flat angles C4'-P-C4' energy: -73.300
flat angles P-C4'-P energy: -41.472
tors. eta vs tors. theta energy: -73.736
Dist. restrs. and SS energy: 16.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -841.932838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.932838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.363467 (E_RNA)
where:
Base-Base interactions energy: -527.684
where: short stacking energy: -213.494
Base-Backbone interact. energy: 0.640
local terms energy: -318.320368
where:
bonds (distance) C4'-P energy: -68.701
bonds (distance) P-C4' energy: -66.670
flat angles C4'-P-C4' energy: -75.646
flat angles P-C4'-P energy: -43.917
tors. eta vs tors. theta energy: -63.386
Dist. restrs. and SS energy: 3.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -859.848591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.848591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.720449 (E_RNA)
where:
Base-Base interactions energy: -571.465
where: short stacking energy: -221.752
Base-Backbone interact. energy: 2.312
local terms energy: -295.567597
where:
bonds (distance) C4'-P energy: -63.383
bonds (distance) P-C4' energy: -60.173
flat angles C4'-P-C4' energy: -64.204
flat angles P-C4'-P energy: -41.693
tors. eta vs tors. theta energy: -66.114
Dist. restrs. and SS energy: 4.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1312.705376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.705376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.308333 (E_RNA)
where:
Base-Base interactions energy: -881.617
where: short stacking energy: -372.710
Base-Backbone interact. energy: -0.014
local terms energy: -431.677352
where:
bonds (distance) C4'-P energy: -78.078
bonds (distance) P-C4' energy: -76.842
flat angles C4'-P-C4' energy: -88.744
flat angles P-C4'-P energy: -61.131
tors. eta vs tors. theta energy: -126.882
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: 2, replica: 5
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1282.810086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.810086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.811013 (E_RNA)
where:
Base-Base interactions energy: -840.376
where: short stacking energy: -351.276
Base-Backbone interact. energy: -0.128
local terms energy: -443.306691
where:
bonds (distance) C4'-P energy: -76.802
bonds (distance) P-C4' energy: -83.122
flat angles C4'-P-C4' energy: -92.490
flat angles P-C4'-P energy: -66.277
tors. eta vs tors. theta energy: -124.615
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: 3, replica: 7
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -1201.724694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.724694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.107301 (E_RNA)
where:
Base-Base interactions energy: -783.453
where: short stacking energy: -335.806
Base-Backbone interact. energy: -0.596
local terms energy: -425.058085
where:
bonds (distance) C4'-P energy: -83.580
bonds (distance) P-C4' energy: -71.957
flat angles C4'-P-C4' energy: -82.874
flat angles P-C4'-P energy: -64.386
tors. eta vs tors. theta energy: -122.261
Dist. restrs. and SS energy: 7.383 (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: 6
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1128.266977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.266977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.803050 (E_RNA)
where:
Base-Base interactions energy: -724.572
where: short stacking energy: -300.042
Base-Backbone interact. energy: -2.315
local terms energy: -402.916442
where:
bonds (distance) C4'-P energy: -78.012
bonds (distance) P-C4' energy: -83.386
flat angles C4'-P-C4' energy: -84.880
flat angles P-C4'-P energy: -57.083
tors. eta vs tors. theta energy: -99.555
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: 5, replica: 1
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1072.080351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.080351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.909130 (E_RNA)
where:
Base-Base interactions energy: -688.062
where: short stacking energy: -272.076
Base-Backbone interact. energy: 0.374
local terms energy: -387.221295
where:
bonds (distance) C4'-P energy: -66.298
bonds (distance) P-C4' energy: -83.353
flat angles C4'-P-C4' energy: -76.770
flat angles P-C4'-P energy: -61.135
tors. eta vs tors. theta energy: -99.666
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -1092.328731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.328731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.266278 (E_RNA)
where:
Base-Base interactions energy: -715.417
where: short stacking energy: -298.768
Base-Backbone interact. energy: -0.568
local terms energy: -379.281455
where:
bonds (distance) C4'-P energy: -74.783
bonds (distance) P-C4' energy: -69.340
flat angles C4'-P-C4' energy: -84.803
flat angles P-C4'-P energy: -52.206
tors. eta vs tors. theta energy: -98.149
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -931.715200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.715200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.038976 (E_RNA)
where:
Base-Base interactions energy: -594.519
where: short stacking energy: -232.118
Base-Backbone interact. energy: 0.121
local terms energy: -344.641809
where:
bonds (distance) C4'-P energy: -69.638
bonds (distance) P-C4' energy: -75.396
flat angles C4'-P-C4' energy: -69.936
flat angles P-C4'-P energy: -52.899
tors. eta vs tors. theta energy: -76.773
Dist. restrs. and SS energy: 7.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -886.250256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.250256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.210604 (E_RNA)
where:
Base-Base interactions energy: -592.912
where: short stacking energy: -244.483
Base-Backbone interact. energy: -0.927
local terms energy: -311.371822
where:
bonds (distance) C4'-P energy: -67.100
bonds (distance) P-C4' energy: -67.112
flat angles C4'-P-C4' energy: -61.991
flat angles P-C4'-P energy: -42.599
tors. eta vs tors. theta energy: -72.570
Dist. restrs. and SS energy: 18.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -855.469619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.469619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.439212 (E_RNA)
where:
Base-Base interactions energy: -541.411
where: short stacking energy: -214.812
Base-Backbone interact. energy: 1.939
local terms energy: -320.966926
where:
bonds (distance) C4'-P energy: -69.884
bonds (distance) P-C4' energy: -78.627
flat angles C4'-P-C4' energy: -58.713
flat angles P-C4'-P energy: -44.254
tors. eta vs tors. theta energy: -69.490
Dist. restrs. and SS energy: 4.970 (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: 10
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -792.346348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.346348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.211234 (E_RNA)
where:
Base-Base interactions energy: -520.188
where: short stacking energy: -208.865
Base-Backbone interact. energy: 0.570
local terms energy: -279.592457
where:
bonds (distance) C4'-P energy: -62.496
bonds (distance) P-C4' energy: -47.734
flat angles C4'-P-C4' energy: -65.778
flat angles P-C4'-P energy: -52.592
tors. eta vs tors. theta energy: -50.992
Dist. restrs. and SS energy: 6.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1315.773771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.773771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.152234 (E_RNA)
where:
Base-Base interactions energy: -903.506
where: short stacking energy: -379.667
Base-Backbone interact. energy: 4.768
local terms energy: -418.414491
where:
bonds (distance) C4'-P energy: -79.008
bonds (distance) P-C4' energy: -70.662
flat angles C4'-P-C4' energy: -81.202
flat angles P-C4'-P energy: -60.470
tors. eta vs tors. theta energy: -127.073
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1277.733181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.733181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.650000 (E_RNA)
where:
Base-Base interactions energy: -857.539
where: short stacking energy: -363.363
Base-Backbone interact. energy: 1.944
local terms energy: -423.054796
where:
bonds (distance) C4'-P energy: -71.362
bonds (distance) P-C4' energy: -77.487
flat angles C4'-P-C4' energy: -79.750
flat angles P-C4'-P energy: -66.424
tors. eta vs tors. theta energy: -128.032
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: 3, replica: 7
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1211.290922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.290922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.010213 (E_RNA)
where:
Base-Base interactions energy: -793.943
where: short stacking energy: -346.185
Base-Backbone interact. energy: -0.409
local terms energy: -423.657851
where:
bonds (distance) C4'-P energy: -66.694
bonds (distance) P-C4' energy: -86.436
flat angles C4'-P-C4' energy: -84.346
flat angles P-C4'-P energy: -64.320
tors. eta vs tors. theta energy: -121.863
Dist. restrs. and SS energy: 6.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1161.910182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.910182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.983116 (E_RNA)
where:
Base-Base interactions energy: -774.196
where: short stacking energy: -326.801
Base-Backbone interact. energy: -1.396
local terms energy: -387.391328
where:
bonds (distance) C4'-P energy: -63.716
bonds (distance) P-C4' energy: -76.298
flat angles C4'-P-C4' energy: -83.118
flat angles P-C4'-P energy: -52.949
tors. eta vs tors. theta energy: -111.310
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: 249
Temperature: 1.100000
Total energy: -1073.275946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.275946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.281099 (E_RNA)
where:
Base-Base interactions energy: -711.573
where: short stacking energy: -293.726
Base-Backbone interact. energy: -2.265
local terms energy: -363.442563
where:
bonds (distance) C4'-P energy: -69.342
bonds (distance) P-C4' energy: -69.813
flat angles C4'-P-C4' energy: -68.176
flat angles P-C4'-P energy: -59.616
tors. eta vs tors. theta energy: -96.495
Dist. restrs. and SS energy: 4.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -1099.411869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.411869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.424906 (E_RNA)
where:
Base-Base interactions energy: -720.723
where: short stacking energy: -299.159
Base-Backbone interact. energy: -1.479
local terms energy: -379.222895
where:
bonds (distance) C4'-P energy: -60.245
bonds (distance) P-C4' energy: -84.046
flat angles C4'-P-C4' energy: -82.079
flat angles P-C4'-P energy: -46.129
tors. eta vs tors. theta energy: -106.723
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -885.222224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.222224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.402449 (E_RNA)
where:
Base-Base interactions energy: -560.771
where: short stacking energy: -225.990
Base-Backbone interact. energy: -1.023
local terms energy: -334.608728
where:
bonds (distance) C4'-P energy: -66.404
bonds (distance) P-C4' energy: -72.037
flat angles C4'-P-C4' energy: -79.169
flat angles P-C4'-P energy: -48.569
tors. eta vs tors. theta energy: -68.429
Dist. restrs. and SS energy: 11.180 (S_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: 249
Temperature: 1.250000
Total energy: -938.114883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.114883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.309676 (E_RNA)
where:
Base-Base interactions energy: -615.453
where: short stacking energy: -260.775
Base-Backbone interact. energy: 0.371
local terms energy: -337.227656
where:
bonds (distance) C4'-P energy: -73.813
bonds (distance) P-C4' energy: -69.038
flat angles C4'-P-C4' energy: -64.001
flat angles P-C4'-P energy: -40.625
tors. eta vs tors. theta energy: -89.751
Dist. restrs. and SS energy: 14.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -884.368684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.368684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.181893 (E_RNA)
where:
Base-Base interactions energy: -569.989
where: short stacking energy: -227.218
Base-Backbone interact. energy: 1.241
local terms energy: -324.433268
where:
bonds (distance) C4'-P energy: -58.449
bonds (distance) P-C4' energy: -70.998
flat angles C4'-P-C4' energy: -76.748
flat angles P-C4'-P energy: -44.027
tors. eta vs tors. theta energy: -74.211
Dist. restrs. and SS energy: 8.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -816.795300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.795300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.010323 (E_RNA)
where:
Base-Base interactions energy: -530.598
where: short stacking energy: -226.967
Base-Backbone interact. energy: 1.939
local terms energy: -291.351143
where:
bonds (distance) C4'-P energy: -65.884
bonds (distance) P-C4' energy: -69.849
flat angles C4'-P-C4' energy: -58.815
flat angles P-C4'-P energy: -38.832
tors. eta vs tors. theta energy: -57.971
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1322.097362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.097362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.471108 (E_RNA)
where:
Base-Base interactions energy: -890.963
where: short stacking energy: -382.355
Base-Backbone interact. energy: -0.463
local terms energy: -432.044919
where:
bonds (distance) C4'-P energy: -70.214
bonds (distance) P-C4' energy: -74.336
flat angles C4'-P-C4' energy: -91.690
flat angles P-C4'-P energy: -60.258
tors. eta vs tors. theta energy: -135.547
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1243.047129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.047129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.426254 (E_RNA)
where:
Base-Base interactions energy: -825.486
where: short stacking energy: -352.713
Base-Backbone interact. energy: 1.060
local terms energy: -420.000260
where:
bonds (distance) C4'-P energy: -68.484
bonds (distance) P-C4' energy: -76.851
flat angles C4'-P-C4' energy: -92.683
flat angles P-C4'-P energy: -63.037
tors. eta vs tors. theta energy: -118.946
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1184.722040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.722040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.569976 (E_RNA)
where:
Base-Base interactions energy: -803.762
where: short stacking energy: -325.715
Base-Backbone interact. energy: -0.577
local terms energy: -387.231126
where:
bonds (distance) C4'-P energy: -68.665
bonds (distance) P-C4' energy: -65.600
flat angles C4'-P-C4' energy: -81.748
flat angles P-C4'-P energy: -59.142
tors. eta vs tors. theta energy: -112.077
Dist. restrs. and SS energy: 6.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1143.346198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.346198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.206796 (E_RNA)
where:
Base-Base interactions energy: -746.504
where: short stacking energy: -304.059
Base-Backbone interact. energy: -0.133
local terms energy: -397.569319
where:
bonds (distance) C4'-P energy: -78.956
bonds (distance) P-C4' energy: -67.759
flat angles C4'-P-C4' energy: -80.750
flat angles P-C4'-P energy: -61.934
tors. eta vs tors. theta energy: -108.171
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: 5, replica: 2
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1140.193915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.193915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.960266 (E_RNA)
where:
Base-Base interactions energy: -753.667
where: short stacking energy: -319.478
Base-Backbone interact. energy: 0.338
local terms energy: -388.631129
where:
bonds (distance) C4'-P energy: -66.663
bonds (distance) P-C4' energy: -75.528
flat angles C4'-P-C4' energy: -80.177
flat angles P-C4'-P energy: -53.754
tors. eta vs tors. theta energy: -112.509
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -1054.784730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.784730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.056687 (E_RNA)
where:
Base-Base interactions energy: -685.682
where: short stacking energy: -285.797
Base-Backbone interact. energy: -2.344
local terms energy: -373.031439
where:
bonds (distance) C4'-P energy: -63.527
bonds (distance) P-C4' energy: -75.638
flat angles C4'-P-C4' energy: -79.851
flat angles P-C4'-P energy: -59.497
tors. eta vs tors. theta energy: -94.518
Dist. restrs. and SS energy: 6.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -926.033161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.033161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.214894 (E_RNA)
where:
Base-Base interactions energy: -605.089
where: short stacking energy: -263.115
Base-Backbone interact. energy: -1.850
local terms energy: -332.275761
where:
bonds (distance) C4'-P energy: -55.981
bonds (distance) P-C4' energy: -71.167
flat angles C4'-P-C4' energy: -67.715
flat angles P-C4'-P energy: -55.588
tors. eta vs tors. theta energy: -81.825
Dist. restrs. and SS energy: 13.182 (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: 3
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -853.010484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.010484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.574519 (E_RNA)
where:
Base-Base interactions energy: -550.628
where: short stacking energy: -213.385
Base-Backbone interact. energy: -2.772
local terms energy: -308.175110
where:
bonds (distance) C4'-P energy: -57.152
bonds (distance) P-C4' energy: -74.386
flat angles C4'-P-C4' energy: -68.118
flat angles P-C4'-P energy: -44.443
tors. eta vs tors. theta energy: -64.075
Dist. restrs. and SS energy: 8.564 (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: 10
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -856.442649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.442649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.325011 (E_RNA)
where:
Base-Base interactions energy: -566.264
where: short stacking energy: -229.256
Base-Backbone interact. energy: -0.564
local terms energy: -294.496476
where:
bonds (distance) C4'-P energy: -50.840
bonds (distance) P-C4' energy: -75.996
flat angles C4'-P-C4' energy: -66.914
flat angles P-C4'-P energy: -35.628
tors. eta vs tors. theta energy: -65.117
Dist. restrs. and SS energy: 4.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -842.720725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.720725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.888913 (E_RNA)
where:
Base-Base interactions energy: -548.664
where: short stacking energy: -228.819
Base-Backbone interact. energy: -0.562
local terms energy: -301.662478
where:
bonds (distance) C4'-P energy: -53.572
bonds (distance) P-C4' energy: -76.883
flat angles C4'-P-C4' energy: -58.078
flat angles P-C4'-P energy: -42.008
tors. eta vs tors. theta energy: -71.121
Dist. restrs. and SS energy: 8.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1293.041367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.041367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.765360 (E_RNA)
where:
Base-Base interactions energy: -847.685
where: short stacking energy: -366.136
Base-Backbone interact. energy: 0.535
local terms energy: -446.616180
where:
bonds (distance) C4'-P energy: -82.590
bonds (distance) P-C4' energy: -83.288
flat angles C4'-P-C4' energy: -92.598
flat angles P-C4'-P energy: -68.220
tors. eta vs tors. theta energy: -119.921
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: 5
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1280.244128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.244128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.831812 (E_RNA)
where:
Base-Base interactions energy: -858.241
where: short stacking energy: -378.210
Base-Backbone interact. energy: -0.924
local terms energy: -422.667484
where:
bonds (distance) C4'-P energy: -73.043
bonds (distance) P-C4' energy: -73.198
flat angles C4'-P-C4' energy: -88.483
flat angles P-C4'-P energy: -50.712
tors. eta vs tors. theta energy: -137.232
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: 3, replica: 7
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1207.611053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.611053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.874995 (E_RNA)
where:
Base-Base interactions energy: -798.583
where: short stacking energy: -344.313
Base-Backbone interact. energy: -2.134
local terms energy: -415.157967
where:
bonds (distance) C4'-P energy: -76.081
bonds (distance) P-C4' energy: -70.898
flat angles C4'-P-C4' energy: -95.750
flat angles P-C4'-P energy: -51.772
tors. eta vs tors. theta energy: -120.657
Dist. restrs. and SS energy: 8.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1157.545023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.545023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.379298 (E_RNA)
where:
Base-Base interactions energy: -756.976
where: short stacking energy: -316.197
Base-Backbone interact. energy: -1.603
local terms energy: -399.800108
where:
bonds (distance) C4'-P energy: -61.688
bonds (distance) P-C4' energy: -73.801
flat angles C4'-P-C4' energy: -83.550
flat angles P-C4'-P energy: -62.001
tors. eta vs tors. theta energy: -118.760
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: 5, replica: 6
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -1144.755669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.755669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.708786 (E_RNA)
where:
Base-Base interactions energy: -762.820
where: short stacking energy: -339.174
Base-Backbone interact. energy: 0.882
local terms energy: -383.770448
where:
bonds (distance) C4'-P energy: -48.138
bonds (distance) P-C4' energy: -65.186
flat angles C4'-P-C4' energy: -85.109
flat angles P-C4'-P energy: -63.600
tors. eta vs tors. theta energy: -121.737
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -1058.081347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.081347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.622523 (E_RNA)
where:
Base-Base interactions energy: -709.778
where: short stacking energy: -290.188
Base-Backbone interact. energy: -0.340
local terms energy: -353.504524
where:
bonds (distance) C4'-P energy: -57.245
bonds (distance) P-C4' energy: -66.410
flat angles C4'-P-C4' energy: -80.996
flat angles P-C4'-P energy: -52.826
tors. eta vs tors. theta energy: -96.028
Dist. restrs. and SS energy: 5.541 (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: 8
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -974.218170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.218170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.262471 (E_RNA)
where:
Base-Base interactions energy: -662.129
where: short stacking energy: -275.913
Base-Backbone interact. energy: -0.457
local terms energy: -326.675917
where:
bonds (distance) C4'-P energy: -58.682
bonds (distance) P-C4' energy: -60.825
flat angles C4'-P-C4' energy: -76.001
flat angles P-C4'-P energy: -39.017
tors. eta vs tors. theta energy: -92.151
Dist. restrs. and SS energy: 15.044 (S_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: 251
Temperature: 1.250000
Total energy: -879.277028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.277028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.840802 (E_RNA)
where:
Base-Base interactions energy: -570.949
where: short stacking energy: -230.532
Base-Backbone interact. energy: 2.662
local terms energy: -320.553845
where:
bonds (distance) C4'-P energy: -65.124
bonds (distance) P-C4' energy: -75.306
flat angles C4'-P-C4' energy: -73.288
flat angles P-C4'-P energy: -42.723
tors. eta vs tors. theta energy: -64.112
Dist. restrs. and SS energy: 9.564 (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: 3
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -816.183064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.183064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.466275 (E_RNA)
where:
Base-Base interactions energy: -546.848
where: short stacking energy: -216.366
Base-Backbone interact. energy: -0.841
local terms energy: -277.777191
where:
bonds (distance) C4'-P energy: -58.695
bonds (distance) P-C4' energy: -75.538
flat angles C4'-P-C4' energy: -42.973
flat angles P-C4'-P energy: -45.754
tors. eta vs tors. theta energy: -54.818
Dist. restrs. and SS energy: 9.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -818.092989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.092989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.390478 (E_RNA)
where:
Base-Base interactions energy: -544.173
where: short stacking energy: -203.698
Base-Backbone interact. energy: 1.821
local terms energy: -284.038975
where:
bonds (distance) C4'-P energy: -57.262
bonds (distance) P-C4' energy: -66.571
flat angles C4'-P-C4' energy: -60.135
flat angles P-C4'-P energy: -37.222
tors. eta vs tors. theta energy: -62.848
Dist. restrs. and SS energy: 8.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1308.641753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.641753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.169212 (E_RNA)
where:
Base-Base interactions energy: -865.770
where: short stacking energy: -375.296
Base-Backbone interact. energy: -1.126
local terms energy: -444.272730
where:
bonds (distance) C4'-P energy: -74.991
bonds (distance) P-C4' energy: -82.794
flat angles C4'-P-C4' energy: -91.518
flat angles P-C4'-P energy: -58.822
tors. eta vs tors. theta energy: -136.148
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1295.946901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.946901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.116540 (E_RNA)
where:
Base-Base interactions energy: -868.197
where: short stacking energy: -356.950
Base-Backbone interact. energy: 1.089
local terms energy: -431.007893
where:
bonds (distance) C4'-P energy: -76.607
bonds (distance) P-C4' energy: -78.018
flat angles C4'-P-C4' energy: -85.714
flat angles P-C4'-P energy: -65.902
tors. eta vs tors. theta energy: -124.767
Dist. restrs. and SS energy: 2.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -1184.830487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.830487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.934995 (E_RNA)
where:
Base-Base interactions energy: -779.088
where: short stacking energy: -321.035
Base-Backbone interact. energy: -1.789
local terms energy: -405.057850
where:
bonds (distance) C4'-P energy: -76.783
bonds (distance) P-C4' energy: -70.285
flat angles C4'-P-C4' energy: -91.181
flat angles P-C4'-P energy: -55.456
tors. eta vs tors. theta energy: -111.352
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: 4, replica: 7
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -1170.617684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.617684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.050474 (E_RNA)
where:
Base-Base interactions energy: -777.167
where: short stacking energy: -313.542
Base-Backbone interact. energy: -0.183
local terms energy: -400.701270
where:
bonds (distance) C4'-P energy: -72.453
bonds (distance) P-C4' energy: -78.428
flat angles C4'-P-C4' energy: -78.430
flat angles P-C4'-P energy: -51.284
tors. eta vs tors. theta energy: -120.106
Dist. restrs. and SS energy: 7.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1124.957064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.957064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.799330 (E_RNA)
where:
Base-Base interactions energy: -742.597
where: short stacking energy: -329.727
Base-Backbone interact. energy: -0.027
local terms energy: -384.176040
where:
bonds (distance) C4'-P energy: -69.370
bonds (distance) P-C4' energy: -68.063
flat angles C4'-P-C4' energy: -81.581
flat angles P-C4'-P energy: -52.584
tors. eta vs tors. theta energy: -112.579
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -1059.372003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.372003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.576283 (E_RNA)
where:
Base-Base interactions energy: -714.759
where: short stacking energy: -301.531
Base-Backbone interact. energy: -0.893
local terms energy: -350.923968
where:
bonds (distance) C4'-P energy: -68.632
bonds (distance) P-C4' energy: -66.221
flat angles C4'-P-C4' energy: -76.033
flat angles P-C4'-P energy: -48.802
tors. eta vs tors. theta energy: -91.236
Dist. restrs. and SS energy: 7.204 (S_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: -1005.515011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.515011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.917238 (E_RNA)
where:
Base-Base interactions energy: -707.003
where: short stacking energy: -275.760
Base-Backbone interact. energy: -0.683
local terms energy: -318.231172
where:
bonds (distance) C4'-P energy: -66.992
bonds (distance) P-C4' energy: -65.541
flat angles C4'-P-C4' energy: -63.613
flat angles P-C4'-P energy: -42.028
tors. eta vs tors. theta energy: -80.056
Dist. restrs. and SS energy: 20.402 (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: 10
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -880.677837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.677837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.702554 (E_RNA)
where:
Base-Base interactions energy: -556.265
where: short stacking energy: -222.378
Base-Backbone interact. energy: -0.446
local terms energy: -327.991450
where:
bonds (distance) C4'-P energy: -62.498
bonds (distance) P-C4' energy: -72.087
flat angles C4'-P-C4' energy: -65.450
flat angles P-C4'-P energy: -51.465
tors. eta vs tors. theta energy: -76.491
Dist. restrs. and SS energy: 4.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -823.352658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.352658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.952948 (E_RNA)
where:
Base-Base interactions energy: -534.138
where: short stacking energy: -220.280
Base-Backbone interact. energy: -0.364
local terms energy: -300.450554
where:
bonds (distance) C4'-P energy: -70.769
bonds (distance) P-C4' energy: -66.912
flat angles C4'-P-C4' energy: -66.485
flat angles P-C4'-P energy: -29.397
tors. eta vs tors. theta energy: -66.887
Dist. restrs. and SS energy: 11.600 (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: 4
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -815.380017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.380017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.991222 (E_RNA)
where:
Base-Base interactions energy: -514.623
where: short stacking energy: -215.551
Base-Backbone interact. energy: -2.027
local terms energy: -308.341385
where:
bonds (distance) C4'-P energy: -66.314
bonds (distance) P-C4' energy: -65.994
flat angles C4'-P-C4' energy: -74.371
flat angles P-C4'-P energy: -33.690
tors. eta vs tors. theta energy: -67.973
Dist. restrs. and SS energy: 9.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1303.439126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.439126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.543689 (E_RNA)
where:
Base-Base interactions energy: -854.654
where: short stacking energy: -384.830
Base-Backbone interact. energy: -0.357
local terms energy: -449.532666
where:
bonds (distance) C4'-P energy: -84.196
bonds (distance) P-C4' energy: -88.410
flat angles C4'-P-C4' energy: -79.133
flat angles P-C4'-P energy: -61.169
tors. eta vs tors. theta energy: -136.625
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1306.025588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.025588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.614614 (E_RNA)
where:
Base-Base interactions energy: -857.689
where: short stacking energy: -356.200
Base-Backbone interact. energy: -1.098
local terms energy: -448.827415
where:
bonds (distance) C4'-P energy: -83.091
bonds (distance) P-C4' energy: -85.505
flat angles C4'-P-C4' energy: -91.001
flat angles P-C4'-P energy: -61.415
tors. eta vs tors. theta energy: -127.816
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -1203.278415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.278415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.137140 (E_RNA)
where:
Base-Base interactions energy: -809.514
where: short stacking energy: -344.405
Base-Backbone interact. energy: -0.970
local terms energy: -393.653789
where:
bonds (distance) C4'-P energy: -70.929
bonds (distance) P-C4' energy: -65.406
flat angles C4'-P-C4' energy: -85.155
flat angles P-C4'-P energy: -48.814
tors. eta vs tors. theta energy: -123.350
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: 4, replica: 6
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1177.338729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.338729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.441355 (E_RNA)
where:
Base-Base interactions energy: -777.300
where: short stacking energy: -335.074
Base-Backbone interact. energy: -0.743
local terms energy: -400.398666
where:
bonds (distance) C4'-P energy: -75.071
bonds (distance) P-C4' energy: -75.497
flat angles C4'-P-C4' energy: -82.872
flat angles P-C4'-P energy: -56.661
tors. eta vs tors. theta energy: -110.297
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: 5, replica: 7
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1155.436552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.436552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.052632 (E_RNA)
where:
Base-Base interactions energy: -775.982
where: short stacking energy: -308.376
Base-Backbone interact. energy: -0.649
local terms energy: -384.421644
where:
bonds (distance) C4'-P energy: -72.991
bonds (distance) P-C4' energy: -73.175
flat angles C4'-P-C4' energy: -75.879
flat angles P-C4'-P energy: -49.629
tors. eta vs tors. theta energy: -112.748
Dist. restrs. and SS energy: 5.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -1018.744943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.744943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.111528 (E_RNA)
where:
Base-Base interactions energy: -681.449
where: short stacking energy: -273.203
Base-Backbone interact. energy: -0.377
local terms energy: -358.285580
where:
bonds (distance) C4'-P energy: -65.884
bonds (distance) P-C4' energy: -69.428
flat angles C4'-P-C4' energy: -76.233
flat angles P-C4'-P energy: -54.393
tors. eta vs tors. theta energy: -92.348
Dist. restrs. and SS energy: 21.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -962.942953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.942953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.246587 (E_RNA)
where:
Base-Base interactions energy: -633.387
where: short stacking energy: -255.320
Base-Backbone interact. energy: 0.546
local terms energy: -335.404811
where:
bonds (distance) C4'-P energy: -75.471
bonds (distance) P-C4' energy: -72.142
flat angles C4'-P-C4' energy: -67.380
flat angles P-C4'-P energy: -37.041
tors. eta vs tors. theta energy: -83.371
Dist. restrs. and SS energy: 5.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -887.164753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.164753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.147743 (E_RNA)
where:
Base-Base interactions energy: -592.203
where: short stacking energy: -227.217
Base-Backbone interact. energy: 0.370
local terms energy: -300.315331
where:
bonds (distance) C4'-P energy: -62.209
bonds (distance) P-C4' energy: -57.779
flat angles C4'-P-C4' energy: -77.057
flat angles P-C4'-P energy: -41.377
tors. eta vs tors. theta energy: -61.894
Dist. restrs. and SS energy: 4.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -855.460588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.460588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.834753 (E_RNA)
where:
Base-Base interactions energy: -553.476
where: short stacking energy: -202.566
Base-Backbone interact. energy: -2.061
local terms energy: -305.297625
where:
bonds (distance) C4'-P energy: -65.109
bonds (distance) P-C4' energy: -67.473
flat angles C4'-P-C4' energy: -57.925
flat angles P-C4'-P energy: -51.450
tors. eta vs tors. theta energy: -63.339
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: 10, replica: 4
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -839.929008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.929008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.139224 (E_RNA)
where:
Base-Base interactions energy: -545.774
where: short stacking energy: -212.190
Base-Backbone interact. energy: -0.164
local terms energy: -301.201833
where:
bonds (distance) C4'-P energy: -61.550
bonds (distance) P-C4' energy: -62.380
flat angles C4'-P-C4' energy: -64.856
flat angles P-C4'-P energy: -47.619
tors. eta vs tors. theta energy: -64.798
Dist. restrs. and SS energy: 7.210 (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: 9
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1342.325376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.325376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.675650 (E_RNA)
where:
Base-Base interactions energy: -912.223
where: short stacking energy: -384.786
Base-Backbone interact. energy: -2.277
local terms energy: -428.176077
where:
bonds (distance) C4'-P energy: -80.334
bonds (distance) P-C4' energy: -77.017
flat angles C4'-P-C4' energy: -88.537
flat angles P-C4'-P energy: -59.053
tors. eta vs tors. theta energy: -123.235
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: 2, replica: 5
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1241.548200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.548200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.513584 (E_RNA)
where:
Base-Base interactions energy: -810.861
where: short stacking energy: -363.007
Base-Backbone interact. energy: -0.332
local terms energy: -431.321318
where:
bonds (distance) C4'-P energy: -78.236
bonds (distance) P-C4' energy: -71.583
flat angles C4'-P-C4' energy: -85.033
flat angles P-C4'-P energy: -60.461
tors. eta vs tors. theta energy: -136.009
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: 3, replica: 2
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1232.085247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.085247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.708418 (E_RNA)
where:
Base-Base interactions energy: -808.319
where: short stacking energy: -351.761
Base-Backbone interact. energy: -0.873
local terms energy: -424.516980
where:
bonds (distance) C4'-P energy: -80.435
bonds (distance) P-C4' energy: -83.565
flat angles C4'-P-C4' energy: -85.678
flat angles P-C4'-P energy: -48.667
tors. eta vs tors. theta energy: -126.172
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1139.112711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.112711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.146190 (E_RNA)
where:
Base-Base interactions energy: -734.498
where: short stacking energy: -302.515
Base-Backbone interact. energy: -1.290
local terms energy: -405.358346
where:
bonds (distance) C4'-P energy: -71.443
bonds (distance) P-C4' energy: -78.075
flat angles C4'-P-C4' energy: -94.255
flat angles P-C4'-P energy: -56.403
tors. eta vs tors. theta energy: -105.183
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1096.026460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.026460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.664676 (E_RNA)
where:
Base-Base interactions energy: -739.510
where: short stacking energy: -311.404
Base-Backbone interact. energy: -0.734
local terms energy: -377.420132
where:
bonds (distance) C4'-P energy: -59.575
bonds (distance) P-C4' energy: -68.889
flat angles C4'-P-C4' energy: -87.622
flat angles P-C4'-P energy: -55.743
tors. eta vs tors. theta energy: -105.592
Dist. restrs. and SS energy: 21.638 (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: 254
Temperature: 1.150000
Total energy: -1117.036144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.036144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.184463 (E_RNA)
where:
Base-Base interactions energy: -742.354
where: short stacking energy: -298.299
Base-Backbone interact. energy: 2.555
local terms energy: -385.385843
where:
bonds (distance) C4'-P energy: -72.367
bonds (distance) P-C4' energy: -74.151
flat angles C4'-P-C4' energy: -83.074
flat angles P-C4'-P energy: -56.202
tors. eta vs tors. theta energy: -99.592
Dist. restrs. and SS energy: 8.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -952.034529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.034529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.051247 (E_RNA)
where:
Base-Base interactions energy: -655.332
where: short stacking energy: -259.679
Base-Backbone interact. energy: -2.687
local terms energy: -300.032192
where:
bonds (distance) C4'-P energy: -59.202
bonds (distance) P-C4' energy: -57.096
flat angles C4'-P-C4' energy: -65.652
flat angles P-C4'-P energy: -42.747
tors. eta vs tors. theta energy: -75.335
Dist. restrs. and SS energy: 6.017 (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: 10
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -893.473670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.473670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.099198 (E_RNA)
where:
Base-Base interactions energy: -568.736
where: short stacking energy: -239.929
Base-Backbone interact. energy: -0.930
local terms energy: -331.433071
where:
bonds (distance) C4'-P energy: -63.745
bonds (distance) P-C4' energy: -62.098
flat angles C4'-P-C4' energy: -74.726
flat angles P-C4'-P energy: -58.469
tors. eta vs tors. theta energy: -72.395
Dist. restrs. and SS energy: 7.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -876.142855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.142855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.964087 (E_RNA)
where:
Base-Base interactions energy: -560.100
where: short stacking energy: -227.105
Base-Backbone interact. energy: -2.286
local terms energy: -319.578079
where:
bonds (distance) C4'-P energy: -58.995
bonds (distance) P-C4' energy: -71.559
flat angles C4'-P-C4' energy: -69.195
flat angles P-C4'-P energy: -53.265
tors. eta vs tors. theta energy: -66.564
Dist. restrs. and SS energy: 5.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -786.156158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.156158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.888349 (E_RNA)
where:
Base-Base interactions energy: -534.392
where: short stacking energy: -217.368
Base-Backbone interact. energy: -0.809
local terms energy: -257.686491
where:
bonds (distance) C4'-P energy: -48.428
bonds (distance) P-C4' energy: -63.338
flat angles C4'-P-C4' energy: -53.477
flat angles P-C4'-P energy: -39.465
tors. eta vs tors. theta energy: -52.978
Dist. restrs. and SS energy: 6.732 (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: 255
Temperature: 0.900000
Total energy: -1317.844562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.844562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.057567 (E_RNA)
where:
Base-Base interactions energy: -894.349
where: short stacking energy: -368.572
Base-Backbone interact. energy: -2.474
local terms energy: -422.235285
where:
bonds (distance) C4'-P energy: -66.667
bonds (distance) P-C4' energy: -79.665
flat angles C4'-P-C4' energy: -87.799
flat angles P-C4'-P energy: -59.032
tors. eta vs tors. theta energy: -129.073
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: 2, replica: 5
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1243.555687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.555687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.489323 (E_RNA)
where:
Base-Base interactions energy: -835.719
where: short stacking energy: -364.912
Base-Backbone interact. energy: 3.506
local terms energy: -412.276444
where:
bonds (distance) C4'-P energy: -71.568
bonds (distance) P-C4' energy: -76.900
flat angles C4'-P-C4' energy: -87.010
flat angles P-C4'-P energy: -53.635
tors. eta vs tors. theta energy: -123.164
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: 3, replica: 2
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1208.327717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.327717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.270184 (E_RNA)
where:
Base-Base interactions energy: -806.186
where: short stacking energy: -346.724
Base-Backbone interact. energy: -0.068
local terms energy: -404.016228
where:
bonds (distance) C4'-P energy: -73.802
bonds (distance) P-C4' energy: -71.735
flat angles C4'-P-C4' energy: -83.367
flat angles P-C4'-P energy: -54.940
tors. eta vs tors. theta energy: -120.172
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1138.126469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.126469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.251132 (E_RNA)
where:
Base-Base interactions energy: -770.928
where: short stacking energy: -322.764
Base-Backbone interact. energy: -1.094
local terms energy: -384.228873
where:
bonds (distance) C4'-P energy: -65.591
bonds (distance) P-C4' energy: -71.889
flat angles C4'-P-C4' energy: -78.994
flat angles P-C4'-P energy: -52.132
tors. eta vs tors. theta energy: -115.623
Dist. restrs. and SS energy: 18.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1143.636803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.636803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.608273 (E_RNA)
where:
Base-Base interactions energy: -741.570
where: short stacking energy: -302.663
Base-Backbone interact. energy: -1.636
local terms energy: -401.402174
where:
bonds (distance) C4'-P energy: -68.589
bonds (distance) P-C4' energy: -87.692
flat angles C4'-P-C4' energy: -81.240
flat angles P-C4'-P energy: -55.076
tors. eta vs tors. theta energy: -108.807
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: 6, replica: 7
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -1079.968918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.968918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.395898 (E_RNA)
where:
Base-Base interactions energy: -715.613
where: short stacking energy: -298.555
Base-Backbone interact. energy: 0.118
local terms energy: -372.901006
where:
bonds (distance) C4'-P energy: -66.563
bonds (distance) P-C4' energy: -82.318
flat angles C4'-P-C4' energy: -81.343
flat angles P-C4'-P energy: -47.664
tors. eta vs tors. theta energy: -95.013
Dist. restrs. and SS energy: 8.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -933.872315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.872315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.033096 (E_RNA)
where:
Base-Base interactions energy: -617.270
where: short stacking energy: -246.323
Base-Backbone interact. energy: 0.884
local terms energy: -318.647607
where:
bonds (distance) C4'-P energy: -73.533
bonds (distance) P-C4' energy: -66.140
flat angles C4'-P-C4' energy: -73.231
flat angles P-C4'-P energy: -42.298
tors. eta vs tors. theta energy: -63.447
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: 8, replica: 10
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -884.027812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.027812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.115350 (E_RNA)
where:
Base-Base interactions energy: -581.575
where: short stacking energy: -239.971
Base-Backbone interact. energy: 0.180
local terms energy: -307.720781
where:
bonds (distance) C4'-P energy: -57.801
bonds (distance) P-C4' energy: -70.887
flat angles C4'-P-C4' energy: -68.049
flat angles P-C4'-P energy: -49.683
tors. eta vs tors. theta energy: -61.301
Dist. restrs. and SS energy: 5.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -844.046482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.046482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.760222 (E_RNA)
where:
Base-Base interactions energy: -559.578
where: short stacking energy: -210.758
Base-Backbone interact. energy: -2.092
local terms energy: -290.089406
where:
bonds (distance) C4'-P energy: -55.945
bonds (distance) P-C4' energy: -59.308
flat angles C4'-P-C4' energy: -59.889
flat angles P-C4'-P energy: -48.847
tors. eta vs tors. theta energy: -66.101
Dist. restrs. and SS energy: 7.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -808.017406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.017406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.901461 (E_RNA)
where:
Base-Base interactions energy: -522.963
where: short stacking energy: -214.952
Base-Backbone interact. energy: -1.866
local terms energy: -289.072187
where:
bonds (distance) C4'-P energy: -60.063
bonds (distance) P-C4' energy: -61.865
flat angles C4'-P-C4' energy: -67.439
flat angles P-C4'-P energy: -35.918
tors. eta vs tors. theta energy: -63.787
Dist. restrs. and SS energy: 5.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1342.789588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.789588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.208399 (E_RNA)
where:
Base-Base interactions energy: -902.586
where: short stacking energy: -370.653
Base-Backbone interact. energy: -3.919
local terms energy: -437.702721
where:
bonds (distance) C4'-P energy: -83.701
bonds (distance) P-C4' energy: -78.328
flat angles C4'-P-C4' energy: -92.863
flat angles P-C4'-P energy: -57.556
tors. eta vs tors. theta energy: -125.256
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1250.864178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.864178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.870641 (E_RNA)
where:
Base-Base interactions energy: -809.997
where: short stacking energy: -314.912
Base-Backbone interact. energy: -1.036
local terms energy: -440.838282
where:
bonds (distance) C4'-P energy: -74.273
bonds (distance) P-C4' energy: -91.746
flat angles C4'-P-C4' energy: -84.522
flat angles P-C4'-P energy: -61.238
tors. eta vs tors. theta energy: -129.059
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -1224.248858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.248858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.132061 (E_RNA)
where:
Base-Base interactions energy: -809.521
where: short stacking energy: -354.474
Base-Backbone interact. energy: -0.514
local terms energy: -415.096408
where:
bonds (distance) C4'-P energy: -56.559
bonds (distance) P-C4' energy: -72.177
flat angles C4'-P-C4' energy: -96.349
flat angles P-C4'-P energy: -70.259
tors. eta vs tors. theta energy: -119.751
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: 4, replica: 8
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1168.097957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.097957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.226632 (E_RNA)
where:
Base-Base interactions energy: -786.645
where: short stacking energy: -333.964
Base-Backbone interact. energy: -1.210
local terms energy: -400.371383
where:
bonds (distance) C4'-P energy: -68.530
bonds (distance) P-C4' energy: -70.373
flat angles C4'-P-C4' energy: -88.565
flat angles P-C4'-P energy: -55.593
tors. eta vs tors. theta energy: -117.310
Dist. restrs. and SS energy: 20.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1117.500090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.500090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.518438 (E_RNA)
where:
Base-Base interactions energy: -757.123
where: short stacking energy: -323.164
Base-Backbone interact. energy: -0.538
local terms energy: -372.856811
where:
bonds (distance) C4'-P energy: -68.746
bonds (distance) P-C4' energy: -62.517
flat angles C4'-P-C4' energy: -82.938
flat angles P-C4'-P energy: -53.727
tors. eta vs tors. theta energy: -104.928
Dist. restrs. and SS energy: 13.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -1071.346294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.346294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.509099 (E_RNA)
where:
Base-Base interactions energy: -717.402
where: short stacking energy: -294.552
Base-Backbone interact. energy: 0.283
local terms energy: -356.390699
where:
bonds (distance) C4'-P energy: -54.573
bonds (distance) P-C4' energy: -62.775
flat angles C4'-P-C4' energy: -74.798
flat angles P-C4'-P energy: -62.462
tors. eta vs tors. theta energy: -101.783
Dist. restrs. and SS energy: 2.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -933.856936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.856936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.556461 (E_RNA)
where:
Base-Base interactions energy: -618.856
where: short stacking energy: -240.635
Base-Backbone interact. energy: 3.284
local terms energy: -321.984597
where:
bonds (distance) C4'-P energy: -68.108
bonds (distance) P-C4' energy: -68.372
flat angles C4'-P-C4' energy: -72.301
flat angles P-C4'-P energy: -40.987
tors. eta vs tors. theta energy: -72.217
Dist. restrs. and SS energy: 3.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -874.778614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.778614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.153792 (E_RNA)
where:
Base-Base interactions energy: -570.964
where: short stacking energy: -242.916
Base-Backbone interact. energy: 0.767
local terms energy: -309.957218
where:
bonds (distance) C4'-P energy: -58.068
bonds (distance) P-C4' energy: -65.330
flat angles C4'-P-C4' energy: -62.002
flat angles P-C4'-P energy: -45.568
tors. eta vs tors. theta energy: -78.989
Dist. restrs. and SS energy: 5.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -857.378318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.378318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.625457 (E_RNA)
where:
Base-Base interactions energy: -555.558
where: short stacking energy: -238.535
Base-Backbone interact. energy: -0.687
local terms energy: -314.380336
where:
bonds (distance) C4'-P energy: -66.585
bonds (distance) P-C4' energy: -57.581
flat angles C4'-P-C4' energy: -71.470
flat angles P-C4'-P energy: -50.290
tors. eta vs tors. theta energy: -68.454
Dist. restrs. and SS energy: 13.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -819.551168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.551168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.554531 (E_RNA)
where:
Base-Base interactions energy: -533.629
where: short stacking energy: -210.049
Base-Backbone interact. energy: -1.269
local terms energy: -292.656900
where:
bonds (distance) C4'-P energy: -62.971
bonds (distance) P-C4' energy: -57.645
flat angles C4'-P-C4' energy: -67.976
flat angles P-C4'-P energy: -41.149
tors. eta vs tors. theta energy: -62.915
Dist. restrs. and SS energy: 8.003 (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: 9
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1340.798284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.798284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.113519 (E_RNA)
where:
Base-Base interactions energy: -903.267
where: short stacking energy: -376.637
Base-Backbone interact. energy: -1.293
local terms energy: -438.553070
where:
bonds (distance) C4'-P energy: -73.832
bonds (distance) P-C4' energy: -82.135
flat angles C4'-P-C4' energy: -91.716
flat angles P-C4'-P energy: -69.165
tors. eta vs tors. theta energy: -121.706
Dist. restrs. and SS energy: 2.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1263.273066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.273066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.234175 (E_RNA)
where:
Base-Base interactions energy: -854.033
where: short stacking energy: -366.680
Base-Backbone interact. energy: 0.362
local terms energy: -411.562918
where:
bonds (distance) C4'-P energy: -70.466
bonds (distance) P-C4' energy: -66.508
flat angles C4'-P-C4' energy: -83.143
flat angles P-C4'-P energy: -58.963
tors. eta vs tors. theta energy: -132.483
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1179.890437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.890437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.025671 (E_RNA)
where:
Base-Base interactions energy: -774.155
where: short stacking energy: -325.887
Base-Backbone interact. energy: -1.358
local terms energy: -405.512841
where:
bonds (distance) C4'-P energy: -75.202
bonds (distance) P-C4' energy: -78.941
flat angles C4'-P-C4' energy: -82.608
flat angles P-C4'-P energy: -55.826
tors. eta vs tors. theta energy: -112.935
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1137.261008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.261008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.908294 (E_RNA)
where:
Base-Base interactions energy: -762.618
where: short stacking energy: -332.343
Base-Backbone interact. energy: -0.395
local terms energy: -393.895626
where:
bonds (distance) C4'-P energy: -73.031
bonds (distance) P-C4' energy: -69.038
flat angles C4'-P-C4' energy: -83.515
flat angles P-C4'-P energy: -58.850
tors. eta vs tors. theta energy: -109.462
Dist. restrs. and SS energy: 19.647 (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: 257
Temperature: 1.100000
Total energy: -1078.559215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.559215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.717005 (E_RNA)
where:
Base-Base interactions energy: -709.062
where: short stacking energy: -298.323
Base-Backbone interact. energy: -2.518
local terms energy: -374.136456
where:
bonds (distance) C4'-P energy: -68.260
bonds (distance) P-C4' energy: -81.149
flat angles C4'-P-C4' energy: -86.541
flat angles P-C4'-P energy: -47.548
tors. eta vs tors. theta energy: -90.638
Dist. restrs. and SS energy: 7.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -1060.103106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.103106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.174174 (E_RNA)
where:
Base-Base interactions energy: -680.062
where: short stacking energy: -295.672
Base-Backbone interact. energy: -0.545
local terms energy: -380.567286
where:
bonds (distance) C4'-P energy: -77.306
bonds (distance) P-C4' energy: -74.288
flat angles C4'-P-C4' energy: -80.838
flat angles P-C4'-P energy: -49.198
tors. eta vs tors. theta energy: -98.937
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -940.151526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.151526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.784929 (E_RNA)
where:
Base-Base interactions energy: -633.083
where: short stacking energy: -266.085
Base-Backbone interact. energy: 0.192
local terms energy: -315.894574
where:
bonds (distance) C4'-P energy: -49.709
bonds (distance) P-C4' energy: -72.416
flat angles C4'-P-C4' energy: -63.773
flat angles P-C4'-P energy: -43.049
tors. eta vs tors. theta energy: -86.948
Dist. restrs. and SS energy: 8.633 (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: 3
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -900.462162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.462162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.210241 (E_RNA)
where:
Base-Base interactions energy: -571.510
where: short stacking energy: -248.802
Base-Backbone interact. energy: 7.315
local terms energy: -343.015397
where:
bonds (distance) C4'-P energy: -67.567
bonds (distance) P-C4' energy: -61.337
flat angles C4'-P-C4' energy: -72.452
flat angles P-C4'-P energy: -62.353
tors. eta vs tors. theta energy: -79.306
Dist. restrs. and SS energy: 6.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -841.435301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.435301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.519782 (E_RNA)
where:
Base-Base interactions energy: -530.123
where: short stacking energy: -226.834
Base-Backbone interact. energy: 0.467
local terms energy: -318.864137
where:
bonds (distance) C4'-P energy: -68.641
bonds (distance) P-C4' energy: -65.924
flat angles C4'-P-C4' energy: -70.172
flat angles P-C4'-P energy: -48.182
tors. eta vs tors. theta energy: -65.945
Dist. restrs. and SS energy: 7.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -792.340609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.340609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.128704 (E_RNA)
where:
Base-Base interactions energy: -515.421
where: short stacking energy: -210.945
Base-Backbone interact. energy: -0.074
local terms energy: -280.633873
where:
bonds (distance) C4'-P energy: -61.918
bonds (distance) P-C4' energy: -56.540
flat angles C4'-P-C4' energy: -64.640
flat angles P-C4'-P energy: -42.187
tors. eta vs tors. theta energy: -55.349
Dist. restrs. and SS energy: 3.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1303.638237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.638237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.404150 (E_RNA)
where:
Base-Base interactions energy: -870.565
where: short stacking energy: -368.573
Base-Backbone interact. energy: -0.228
local terms energy: -433.610720
where:
bonds (distance) C4'-P energy: -82.761
bonds (distance) P-C4' energy: -78.939
flat angles C4'-P-C4' energy: -89.003
flat angles P-C4'-P energy: -61.573
tors. eta vs tors. theta energy: -121.336
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: 2, replica: 5
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1266.609308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.609308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.052153 (E_RNA)
where:
Base-Base interactions energy: -847.324
where: short stacking energy: -367.645
Base-Backbone interact. energy: 0.289
local terms energy: -421.016817
where:
bonds (distance) C4'-P energy: -80.836
bonds (distance) P-C4' energy: -71.895
flat angles C4'-P-C4' energy: -84.683
flat angles P-C4'-P energy: -57.771
tors. eta vs tors. theta energy: -125.832
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: 3, replica: 2
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1213.024971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.024971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.230095 (E_RNA)
where:
Base-Base interactions energy: -806.436
where: short stacking energy: -337.665
Base-Backbone interact. energy: 0.923
local terms energy: -408.716568
where:
bonds (distance) C4'-P energy: -65.300
bonds (distance) P-C4' energy: -80.802
flat angles C4'-P-C4' energy: -81.939
flat angles P-C4'-P energy: -57.210
tors. eta vs tors. theta energy: -123.466
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: 8
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1153.494521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.494521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.460346 (E_RNA)
where:
Base-Base interactions energy: -782.786
where: short stacking energy: -326.186
Base-Backbone interact. energy: 0.608
local terms energy: -391.282313
where:
bonds (distance) C4'-P energy: -75.799
bonds (distance) P-C4' energy: -66.706
flat angles C4'-P-C4' energy: -74.512
flat angles P-C4'-P energy: -60.613
tors. eta vs tors. theta energy: -113.652
Dist. restrs. and SS energy: 19.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1128.384112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.384112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.824193 (E_RNA)
where:
Base-Base interactions energy: -749.144
where: short stacking energy: -317.805
Base-Backbone interact. energy: -1.754
local terms energy: -388.925631
where:
bonds (distance) C4'-P energy: -72.756
bonds (distance) P-C4' energy: -72.292
flat angles C4'-P-C4' energy: -81.240
flat angles P-C4'-P energy: -60.266
tors. eta vs tors. theta energy: -102.371
Dist. restrs. and SS energy: 11.440 (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: 258
Temperature: 1.150000
Total energy: -1029.177358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.177358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.976463 (E_RNA)
where:
Base-Base interactions energy: -712.287
where: short stacking energy: -291.183
Base-Backbone interact. energy: -0.795
local terms energy: -317.893775
where:
bonds (distance) C4'-P energy: -74.072
bonds (distance) P-C4' energy: -53.829
flat angles C4'-P-C4' energy: -54.135
flat angles P-C4'-P energy: -41.543
tors. eta vs tors. theta energy: -94.315
Dist. restrs. and SS energy: 1.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -989.109685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.109685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.328782 (E_RNA)
where:
Base-Base interactions energy: -646.891
where: short stacking energy: -267.592
Base-Backbone interact. energy: -0.475
local terms energy: -353.962263
where:
bonds (distance) C4'-P energy: -72.905
bonds (distance) P-C4' energy: -71.341
flat angles C4'-P-C4' energy: -78.213
flat angles P-C4'-P energy: -47.133
tors. eta vs tors. theta energy: -84.370
Dist. restrs. and SS energy: 12.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -873.837175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.837175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.548442 (E_RNA)
where:
Base-Base interactions energy: -542.368
where: short stacking energy: -208.702
Base-Backbone interact. energy: 3.411
local terms energy: -337.590981
where:
bonds (distance) C4'-P energy: -71.514
bonds (distance) P-C4' energy: -60.617
flat angles C4'-P-C4' energy: -73.475
flat angles P-C4'-P energy: -57.061
tors. eta vs tors. theta energy: -74.924
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: 9, replica: 4
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -806.455159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.455159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.135085 (E_RNA)
where:
Base-Base interactions energy: -514.365
where: short stacking energy: -203.076
Base-Backbone interact. energy: 3.360
local terms energy: -298.131017
where:
bonds (distance) C4'-P energy: -57.364
bonds (distance) P-C4' energy: -60.809
flat angles C4'-P-C4' energy: -66.239
flat angles P-C4'-P energy: -52.272
tors. eta vs tors. theta energy: -61.446
Dist. restrs. and SS energy: 2.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -808.080322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.080322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.387149 (E_RNA)
where:
Base-Base interactions energy: -521.637
where: short stacking energy: -214.643
Base-Backbone interact. energy: -0.384
local terms energy: -293.366104
where:
bonds (distance) C4'-P energy: -64.133
bonds (distance) P-C4' energy: -62.989
flat angles C4'-P-C4' energy: -53.412
flat angles P-C4'-P energy: -51.431
tors. eta vs tors. theta energy: -61.401
Dist. restrs. and SS energy: 7.307 (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: 9
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1302.984464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.984464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.233892 (E_RNA)
where:
Base-Base interactions energy: -854.764
where: short stacking energy: -352.122
Base-Backbone interact. energy: -2.411
local terms energy: -446.058789
where:
bonds (distance) C4'-P energy: -83.705
bonds (distance) P-C4' energy: -91.687
flat angles C4'-P-C4' energy: -88.362
flat angles P-C4'-P energy: -62.910
tors. eta vs tors. theta energy: -119.395
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: 5
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1256.987158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.987158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.343693 (E_RNA)
where:
Base-Base interactions energy: -835.515
where: short stacking energy: -361.231
Base-Backbone interact. energy: -2.183
local terms energy: -420.645723
where:
bonds (distance) C4'-P energy: -76.137
bonds (distance) P-C4' energy: -71.848
flat angles C4'-P-C4' energy: -87.488
flat angles P-C4'-P energy: -59.882
tors. eta vs tors. theta energy: -125.291
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1209.174719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.174719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.500823 (E_RNA)
where:
Base-Base interactions energy: -791.917
where: short stacking energy: -331.948
Base-Backbone interact. energy: -1.485
local terms energy: -418.098872
where:
bonds (distance) C4'-P energy: -70.805
bonds (distance) P-C4' energy: -81.900
flat angles C4'-P-C4' energy: -86.765
flat angles P-C4'-P energy: -56.293
tors. eta vs tors. theta energy: -122.335
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -1152.175170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.175170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.619607 (E_RNA)
where:
Base-Base interactions energy: -781.988
where: short stacking energy: -331.516
Base-Backbone interact. energy: 0.107
local terms energy: -377.738761
where:
bonds (distance) C4'-P energy: -69.292
bonds (distance) P-C4' energy: -68.502
flat angles C4'-P-C4' energy: -83.410
flat angles P-C4'-P energy: -45.119
tors. eta vs tors. theta energy: -111.416
Dist. restrs. and SS energy: 7.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1110.338544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.338544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.223034 (E_RNA)
where:
Base-Base interactions energy: -741.942
where: short stacking energy: -320.708
Base-Backbone interact. energy: -1.121
local terms energy: -386.159440
where:
bonds (distance) C4'-P energy: -61.020
bonds (distance) P-C4' energy: -82.680
flat angles C4'-P-C4' energy: -84.897
flat angles P-C4'-P energy: -50.520
tors. eta vs tors. theta energy: -107.041
Dist. restrs. and SS energy: 18.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -992.815980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.815980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.695475 (E_RNA)
where:
Base-Base interactions energy: -651.123
where: short stacking energy: -273.486
Base-Backbone interact. energy: -0.214
local terms energy: -355.358180
where:
bonds (distance) C4'-P energy: -68.891
bonds (distance) P-C4' energy: -68.099
flat angles C4'-P-C4' energy: -77.539
flat angles P-C4'-P energy: -53.607
tors. eta vs tors. theta energy: -87.222
Dist. restrs. and SS energy: 13.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -961.409497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.409497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.669568 (E_RNA)
where:
Base-Base interactions energy: -634.324
where: short stacking energy: -277.098
Base-Backbone interact. energy: -0.620
local terms energy: -328.725133
where:
bonds (distance) C4'-P energy: -69.682
bonds (distance) P-C4' energy: -65.699
flat angles C4'-P-C4' energy: -66.593
flat angles P-C4'-P energy: -49.954
tors. eta vs tors. theta energy: -76.797
Dist. restrs. and SS energy: 2.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -917.329191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.329191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.952273 (E_RNA)
where:
Base-Base interactions energy: -607.527
where: short stacking energy: -260.461
Base-Backbone interact. energy: 1.361
local terms energy: -319.786554
where:
bonds (distance) C4'-P energy: -59.136
bonds (distance) P-C4' energy: -60.311
flat angles C4'-P-C4' energy: -71.116
flat angles P-C4'-P energy: -50.323
tors. eta vs tors. theta energy: -78.900
Dist. restrs. and SS energy: 8.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -828.306947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.306947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.317834 (E_RNA)
where:
Base-Base interactions energy: -544.190
where: short stacking energy: -224.352
Base-Backbone interact. energy: -1.153
local terms energy: -289.974237
where:
bonds (distance) C4'-P energy: -64.453
bonds (distance) P-C4' energy: -71.609
flat angles C4'-P-C4' energy: -56.133
flat angles P-C4'-P energy: -40.384
tors. eta vs tors. theta energy: -57.395
Dist. restrs. and SS energy: 7.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -750.353036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.353036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.303666 (E_RNA)
where:
Base-Base interactions energy: -457.963
where: short stacking energy: -193.534
Base-Backbone interact. energy: -1.570
local terms energy: -297.770610
where:
bonds (distance) C4'-P energy: -63.602
bonds (distance) P-C4' energy: -65.401
flat angles C4'-P-C4' energy: -67.138
flat angles P-C4'-P energy: -39.639
tors. eta vs tors. theta energy: -61.991
Dist. restrs. and SS energy: 6.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1271.263533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.263533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.917739 (E_RNA)
where:
Base-Base interactions energy: -843.414
where: short stacking energy: -345.707
Base-Backbone interact. energy: -3.178
local terms energy: -425.326001
where:
bonds (distance) C4'-P energy: -76.200
bonds (distance) P-C4' energy: -75.068
flat angles C4'-P-C4' energy: -93.466
flat angles P-C4'-P energy: -65.079
tors. eta vs tors. theta energy: -115.514
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: 5
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1267.647092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.647092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.131688 (E_RNA)
where:
Base-Base interactions energy: -844.843
where: short stacking energy: -363.980
Base-Backbone interact. energy: -0.791
local terms energy: -425.497341
where:
bonds (distance) C4'-P energy: -75.371
bonds (distance) P-C4' energy: -77.915
flat angles C4'-P-C4' energy: -81.376
flat angles P-C4'-P energy: -58.899
tors. eta vs tors. theta energy: -131.936
Dist. restrs. and SS energy: 3.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -1219.692075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.692075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.671301 (E_RNA)
where:
Base-Base interactions energy: -810.094
where: short stacking energy: -333.360
Base-Backbone interact. energy: -1.116
local terms energy: -409.461473
where:
bonds (distance) C4'-P energy: -78.118
bonds (distance) P-C4' energy: -81.110
flat angles C4'-P-C4' energy: -85.958
flat angles P-C4'-P energy: -51.762
tors. eta vs tors. theta energy: -112.513
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -1148.716779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.716779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.230009 (E_RNA)
where:
Base-Base interactions energy: -752.612
where: short stacking energy: -309.130
Base-Backbone interact. energy: -3.231
local terms energy: -400.387011
where:
bonds (distance) C4'-P energy: -80.781
bonds (distance) P-C4' energy: -74.907
flat angles C4'-P-C4' energy: -85.471
flat angles P-C4'-P energy: -56.043
tors. eta vs tors. theta energy: -103.186
Dist. restrs. and SS energy: 7.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1080.561510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.561510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.519391 (E_RNA)
where:
Base-Base interactions energy: -730.679
where: short stacking energy: -304.268
Base-Backbone interact. energy: -1.028
local terms energy: -369.812319
where:
bonds (distance) C4'-P energy: -69.162
bonds (distance) P-C4' energy: -62.034
flat angles C4'-P-C4' energy: -81.963
flat angles P-C4'-P energy: -53.856
tors. eta vs tors. theta energy: -102.797
Dist. restrs. and SS energy: 20.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -992.640162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.640162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.553951 (E_RNA)
where:
Base-Base interactions energy: -671.340
where: short stacking energy: -270.001
Base-Backbone interact. energy: 0.891
local terms energy: -326.105044
where:
bonds (distance) C4'-P energy: -62.054
bonds (distance) P-C4' energy: -61.094
flat angles C4'-P-C4' energy: -64.514
flat angles P-C4'-P energy: -55.927
tors. eta vs tors. theta energy: -82.516
Dist. restrs. and SS energy: 3.914 (S_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: 260
Temperature: 1.200000
Total energy: -937.809033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.809033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.940344 (E_RNA)
where:
Base-Base interactions energy: -617.390
where: short stacking energy: -252.348
Base-Backbone interact. energy: -0.383
local terms energy: -326.167670
where:
bonds (distance) C4'-P energy: -71.602
bonds (distance) P-C4' energy: -48.451
flat angles C4'-P-C4' energy: -73.411
flat angles P-C4'-P energy: -51.760
tors. eta vs tors. theta energy: -80.944
Dist. restrs. and SS energy: 6.131 (S_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: 260
Temperature: 1.250000
Total energy: -962.049299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.049299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.968982 (E_RNA)
where:
Base-Base interactions energy: -631.973
where: short stacking energy: -263.152
Base-Backbone interact. energy: 2.915
local terms energy: -334.911265
where:
bonds (distance) C4'-P energy: -74.659
bonds (distance) P-C4' energy: -58.759
flat angles C4'-P-C4' energy: -77.246
flat angles P-C4'-P energy: -42.194
tors. eta vs tors. theta energy: -82.053
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: 9, replica: 4
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -835.933719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.933719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.691043 (E_RNA)
where:
Base-Base interactions energy: -545.057
where: short stacking energy: -213.244
Base-Backbone interact. energy: 0.203
local terms energy: -293.837661
where:
bonds (distance) C4'-P energy: -60.084
bonds (distance) P-C4' energy: -62.811
flat angles C4'-P-C4' energy: -66.036
flat angles P-C4'-P energy: -49.252
tors. eta vs tors. theta energy: -55.654
Dist. restrs. and SS energy: 2.757 (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: 10
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -779.530778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.530778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.429881 (E_RNA)
where:
Base-Base interactions energy: -499.651
where: short stacking energy: -211.553
Base-Backbone interact. energy: 4.355
local terms energy: -293.134095
where:
bonds (distance) C4'-P energy: -58.797
bonds (distance) P-C4' energy: -69.062
flat angles C4'-P-C4' energy: -66.211
flat angles P-C4'-P energy: -40.035
tors. eta vs tors. theta energy: -59.029
Dist. restrs. and SS energy: 8.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1282.586493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.586493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.171201 (E_RNA)
where:
Base-Base interactions energy: -850.603
where: short stacking energy: -360.672
Base-Backbone interact. energy: -2.780
local terms energy: -430.787518
where:
bonds (distance) C4'-P energy: -84.015
bonds (distance) P-C4' energy: -72.580
flat angles C4'-P-C4' energy: -95.071
flat angles P-C4'-P energy: -63.931
tors. eta vs tors. theta energy: -115.190
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1251.300315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.300315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.991467 (E_RNA)
where:
Base-Base interactions energy: -818.854
where: short stacking energy: -354.799
Base-Backbone interact. energy: -0.342
local terms energy: -434.795288
where:
bonds (distance) C4'-P energy: -77.363
bonds (distance) P-C4' energy: -80.626
flat angles C4'-P-C4' energy: -92.727
flat angles P-C4'-P energy: -69.197
tors. eta vs tors. theta energy: -114.882
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1242.659112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.659112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.396562 (E_RNA)
where:
Base-Base interactions energy: -828.480
where: short stacking energy: -370.491
Base-Backbone interact. energy: -0.103
local terms energy: -415.814205
where:
bonds (distance) C4'-P energy: -78.956
bonds (distance) P-C4' energy: -68.706
flat angles C4'-P-C4' energy: -82.793
flat angles P-C4'-P energy: -63.990
tors. eta vs tors. theta energy: -121.369
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1165.740059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.740059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.920481 (E_RNA)
where:
Base-Base interactions energy: -794.042
where: short stacking energy: -343.116
Base-Backbone interact. energy: -1.443
local terms energy: -379.435728
where:
bonds (distance) C4'-P energy: -74.105
bonds (distance) P-C4' energy: -65.126
flat angles C4'-P-C4' energy: -76.812
flat angles P-C4'-P energy: -49.071
tors. eta vs tors. theta energy: -114.322
Dist. restrs. and SS energy: 9.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1084.341035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.341035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.939319 (E_RNA)
where:
Base-Base interactions energy: -738.371
where: short stacking energy: -296.299
Base-Backbone interact. energy: -0.671
local terms energy: -365.897184
where:
bonds (distance) C4'-P energy: -66.569
bonds (distance) P-C4' energy: -70.898
flat angles C4'-P-C4' energy: -73.876
flat angles P-C4'-P energy: -53.314
tors. eta vs tors. theta energy: -101.239
Dist. restrs. and SS energy: 20.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -1031.667494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.667494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.186696 (E_RNA)
where:
Base-Base interactions energy: -700.674
where: short stacking energy: -260.916
Base-Backbone interact. energy: 1.832
local terms energy: -335.344891
where:
bonds (distance) C4'-P energy: -74.163
bonds (distance) P-C4' energy: -77.469
flat angles C4'-P-C4' energy: -61.689
flat angles P-C4'-P energy: -37.654
tors. eta vs tors. theta energy: -84.371
Dist. restrs. and SS energy: 2.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -946.785372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.785372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.398888 (E_RNA)
where:
Base-Base interactions energy: -624.368
where: short stacking energy: -265.414
Base-Backbone interact. energy: -0.917
local terms energy: -326.113722
where:
bonds (distance) C4'-P energy: -65.005
bonds (distance) P-C4' energy: -75.382
flat angles C4'-P-C4' energy: -75.692
flat angles P-C4'-P energy: -43.308
tors. eta vs tors. theta energy: -66.726
Dist. restrs. and SS energy: 4.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -948.713107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.713107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.373737 (E_RNA)
where:
Base-Base interactions energy: -628.598
where: short stacking energy: -264.429
Base-Backbone interact. energy: 1.077
local terms energy: -322.853119
where:
bonds (distance) C4'-P energy: -51.374
bonds (distance) P-C4' energy: -67.717
flat angles C4'-P-C4' energy: -68.981
flat angles P-C4'-P energy: -46.417
tors. eta vs tors. theta energy: -88.363
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -837.578124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.578124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.128855 (E_RNA)
where:
Base-Base interactions energy: -541.958
where: short stacking energy: -209.729
Base-Backbone interact. energy: 2.023
local terms energy: -300.193349
where:
bonds (distance) C4'-P energy: -75.134
bonds (distance) P-C4' energy: -63.231
flat angles C4'-P-C4' energy: -58.935
flat angles P-C4'-P energy: -43.312
tors. eta vs tors. theta energy: -59.581
Dist. restrs. and SS energy: 2.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -798.252982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.252982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.256853 (E_RNA)
where:
Base-Base interactions energy: -524.644
where: short stacking energy: -212.078
Base-Backbone interact. energy: 2.855
local terms energy: -287.467843
where:
bonds (distance) C4'-P energy: -75.010
bonds (distance) P-C4' energy: -77.172
flat angles C4'-P-C4' energy: -45.366
flat angles P-C4'-P energy: -26.869
tors. eta vs tors. theta energy: -63.051
Dist. restrs. and SS energy: 11.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1283.847843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.847843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.956735 (E_RNA)
where:
Base-Base interactions energy: -856.854
where: short stacking energy: -357.922
Base-Backbone interact. energy: 2.464
local terms energy: -430.566541
where:
bonds (distance) C4'-P energy: -79.415
bonds (distance) P-C4' energy: -74.364
flat angles C4'-P-C4' energy: -92.572
flat angles P-C4'-P energy: -61.274
tors. eta vs tors. theta energy: -122.943
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: 2, replica: 9
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1263.979344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.979344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.794315 (E_RNA)
where:
Base-Base interactions energy: -854.120
where: short stacking energy: -353.700
Base-Backbone interact. energy: 0.201
local terms energy: -411.875116
where:
bonds (distance) C4'-P energy: -71.634
bonds (distance) P-C4' energy: -75.949
flat angles C4'-P-C4' energy: -88.454
flat angles P-C4'-P energy: -63.694
tors. eta vs tors. theta energy: -112.144
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: 3, replica: 2
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1210.279750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.279750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.117264 (E_RNA)
where:
Base-Base interactions energy: -823.496
where: short stacking energy: -339.292
Base-Backbone interact. energy: 0.893
local terms energy: -388.514201
where:
bonds (distance) C4'-P energy: -62.951
bonds (distance) P-C4' energy: -79.144
flat angles C4'-P-C4' energy: -90.613
flat angles P-C4'-P energy: -47.603
tors. eta vs tors. theta energy: -108.204
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: 4, replica: 7
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1144.759509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.759509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.441768 (E_RNA)
where:
Base-Base interactions energy: -758.458
where: short stacking energy: -318.789
Base-Backbone interact. energy: 2.049
local terms energy: -395.032863
where:
bonds (distance) C4'-P energy: -73.950
bonds (distance) P-C4' energy: -77.546
flat angles C4'-P-C4' energy: -77.208
flat angles P-C4'-P energy: -61.840
tors. eta vs tors. theta energy: -104.489
Dist. restrs. and SS energy: 6.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1086.434148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.434148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.146760 (E_RNA)
where:
Base-Base interactions energy: -733.949
where: short stacking energy: -315.466
Base-Backbone interact. energy: -0.791
local terms energy: -373.407111
where:
bonds (distance) C4'-P energy: -61.529
bonds (distance) P-C4' energy: -71.098
flat angles C4'-P-C4' energy: -89.996
flat angles P-C4'-P energy: -41.534
tors. eta vs tors. theta energy: -109.250
Dist. restrs. and SS energy: 21.713 (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: 1
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -1043.929477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.929477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.074368 (E_RNA)
where:
Base-Base interactions energy: -685.948
where: short stacking energy: -292.427
Base-Backbone interact. energy: 2.850
local terms energy: -362.976390
where:
bonds (distance) C4'-P energy: -72.833
bonds (distance) P-C4' energy: -68.250
flat angles C4'-P-C4' energy: -75.860
flat angles P-C4'-P energy: -52.651
tors. eta vs tors. theta energy: -93.382
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -989.027859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.027859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.529554 (E_RNA)
where:
Base-Base interactions energy: -642.661
where: short stacking energy: -260.204
Base-Backbone interact. energy: -0.528
local terms energy: -347.340741
where:
bonds (distance) C4'-P energy: -60.400
bonds (distance) P-C4' energy: -73.490
flat angles C4'-P-C4' energy: -83.895
flat angles P-C4'-P energy: -45.134
tors. eta vs tors. theta energy: -84.421
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -902.903589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.903589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.293457 (E_RNA)
where:
Base-Base interactions energy: -578.702
where: short stacking energy: -237.860
Base-Backbone interact. energy: 2.154
local terms energy: -330.745609
where:
bonds (distance) C4'-P energy: -71.242
bonds (distance) P-C4' energy: -68.211
flat angles C4'-P-C4' energy: -71.895
flat angles P-C4'-P energy: -55.526
tors. eta vs tors. theta energy: -63.872
Dist. restrs. and SS energy: 4.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -877.734014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.257121 (E_RNA)
where:
Base-Base interactions energy: -565.515
where: short stacking energy: -236.507
Base-Backbone interact. energy: -1.614
local terms energy: -313.127548
where:
bonds (distance) C4'-P energy: -55.214
bonds (distance) P-C4' energy: -75.910
flat angles C4'-P-C4' energy: -64.985
flat angles P-C4'-P energy: -48.954
tors. eta vs tors. theta energy: -68.064
Dist. restrs. and SS energy: 2.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -729.100853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.100853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.770621 (E_RNA)
where:
Base-Base interactions energy: -463.413
where: short stacking energy: -192.957
Base-Backbone interact. energy: 1.182
local terms energy: -273.539624
where:
bonds (distance) C4'-P energy: -50.909
bonds (distance) P-C4' energy: -71.900
flat angles C4'-P-C4' energy: -53.271
flat angles P-C4'-P energy: -37.150
tors. eta vs tors. theta energy: -60.310
Dist. restrs. and SS energy: 6.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1275.001169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.001169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.447396 (E_RNA)
where:
Base-Base interactions energy: -849.803
where: short stacking energy: -370.258
Base-Backbone interact. energy: 0.249
local terms energy: -426.893410
where:
bonds (distance) C4'-P energy: -76.552
bonds (distance) P-C4' energy: -72.336
flat angles C4'-P-C4' energy: -87.738
flat angles P-C4'-P energy: -57.376
tors. eta vs tors. theta energy: -132.891
Dist. restrs. and SS energy: 1.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1268.206638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.206638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.983796 (E_RNA)
where:
Base-Base interactions energy: -847.753
where: short stacking energy: -359.502
Base-Backbone interact. energy: -1.163
local terms energy: -421.068762
where:
bonds (distance) C4'-P energy: -78.027
bonds (distance) P-C4' energy: -80.260
flat angles C4'-P-C4' energy: -88.708
flat angles P-C4'-P energy: -52.495
tors. eta vs tors. theta energy: -121.579
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: 3, replica: 2
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1204.272442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.272442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.543329 (E_RNA)
where:
Base-Base interactions energy: -784.059
where: short stacking energy: -320.998
Base-Backbone interact. energy: -2.403
local terms energy: -420.081841
where:
bonds (distance) C4'-P energy: -80.807
bonds (distance) P-C4' energy: -81.023
flat angles C4'-P-C4' energy: -91.254
flat angles P-C4'-P energy: -51.961
tors. eta vs tors. theta energy: -115.036
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1153.915799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.915799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.395549 (E_RNA)
where:
Base-Base interactions energy: -756.468
where: short stacking energy: -314.384
Base-Backbone interact. energy: -0.742
local terms energy: -403.185594
where:
bonds (distance) C4'-P energy: -79.139
bonds (distance) P-C4' energy: -80.980
flat angles C4'-P-C4' energy: -82.643
flat angles P-C4'-P energy: -52.256
tors. eta vs tors. theta energy: -108.167
Dist. restrs. and SS energy: 6.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -1089.906614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.906614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.251709 (E_RNA)
where:
Base-Base interactions energy: -747.579
where: short stacking energy: -329.732
Base-Backbone interact. energy: -0.196
local terms energy: -365.476810
where:
bonds (distance) C4'-P energy: -57.073
bonds (distance) P-C4' energy: -61.543
flat angles C4'-P-C4' energy: -76.530
flat angles P-C4'-P energy: -61.164
tors. eta vs tors. theta energy: -109.167
Dist. restrs. and SS energy: 23.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -1058.436967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.436967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.114038 (E_RNA)
where:
Base-Base interactions energy: -706.549
where: short stacking energy: -275.508
Base-Backbone interact. energy: -0.470
local terms energy: -353.094827
where:
bonds (distance) C4'-P energy: -76.165
bonds (distance) P-C4' energy: -66.288
flat angles C4'-P-C4' energy: -71.264
flat angles P-C4'-P energy: -44.169
tors. eta vs tors. theta energy: -95.209
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: 7, replica: 6
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -973.900285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.900285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.507310 (E_RNA)
where:
Base-Base interactions energy: -644.322
where: short stacking energy: -267.842
Base-Backbone interact. energy: 3.190
local terms energy: -334.375703
where:
bonds (distance) C4'-P energy: -70.612
bonds (distance) P-C4' energy: -63.165
flat angles C4'-P-C4' energy: -70.745
flat angles P-C4'-P energy: -50.440
tors. eta vs tors. theta energy: -79.413
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -901.960870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.960870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.329933 (E_RNA)
where:
Base-Base interactions energy: -589.288
where: short stacking energy: -226.244
Base-Backbone interact. energy: -0.770
local terms energy: -319.272649
where:
bonds (distance) C4'-P energy: -74.833
bonds (distance) P-C4' energy: -56.453
flat angles C4'-P-C4' energy: -65.412
flat angles P-C4'-P energy: -49.047
tors. eta vs tors. theta energy: -73.527
Dist. restrs. and SS energy: 7.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -866.322369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.322369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.753495 (E_RNA)
where:
Base-Base interactions energy: -533.339
where: short stacking energy: -212.693
Base-Backbone interact. energy: -0.764
local terms energy: -333.650291
where:
bonds (distance) C4'-P energy: -71.577
bonds (distance) P-C4' energy: -68.937
flat angles C4'-P-C4' energy: -76.452
flat angles P-C4'-P energy: -42.492
tors. eta vs tors. theta energy: -74.192
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: 10, replica: 10
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -749.326286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.326286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.001347 (E_RNA)
where:
Base-Base interactions energy: -483.890
where: short stacking energy: -189.224
Base-Backbone interact. energy: 1.377
local terms energy: -275.487770
where:
bonds (distance) C4'-P energy: -65.151
bonds (distance) P-C4' energy: -55.544
flat angles C4'-P-C4' energy: -60.383
flat angles P-C4'-P energy: -44.694
tors. eta vs tors. theta energy: -49.716
Dist. restrs. and SS energy: 8.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1278.588602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.588602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.019623 (E_RNA)
where:
Base-Base interactions energy: -858.380
where: short stacking energy: -377.591
Base-Backbone interact. energy: 1.079
local terms energy: -422.718962
where:
bonds (distance) C4'-P energy: -80.094
bonds (distance) P-C4' energy: -70.742
flat angles C4'-P-C4' energy: -86.801
flat angles P-C4'-P energy: -49.070
tors. eta vs tors. theta energy: -136.012
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1276.859565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.859565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.633938 (E_RNA)
where:
Base-Base interactions energy: -842.533
where: short stacking energy: -347.607
Base-Backbone interact. energy: 1.273
local terms energy: -436.374099
where:
bonds (distance) C4'-P energy: -83.625
bonds (distance) P-C4' energy: -85.246
flat angles C4'-P-C4' energy: -82.421
flat angles P-C4'-P energy: -70.000
tors. eta vs tors. theta energy: -115.082
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: 3, replica: 2
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1201.389618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.389618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.571479 (E_RNA)
where:
Base-Base interactions energy: -790.751
where: short stacking energy: -301.880
Base-Backbone interact. energy: -0.359
local terms energy: -412.461566
where:
bonds (distance) C4'-P energy: -85.969
bonds (distance) P-C4' energy: -77.814
flat angles C4'-P-C4' energy: -82.843
flat angles P-C4'-P energy: -57.758
tors. eta vs tors. theta energy: -108.078
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -1147.973285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.973285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.452612 (E_RNA)
where:
Base-Base interactions energy: -775.053
where: short stacking energy: -319.552
Base-Backbone interact. energy: -0.172
local terms energy: -380.227837
where:
bonds (distance) C4'-P energy: -74.968
bonds (distance) P-C4' energy: -69.709
flat angles C4'-P-C4' energy: -76.430
flat angles P-C4'-P energy: -51.146
tors. eta vs tors. theta energy: -107.975
Dist. restrs. and SS energy: 7.479 (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: 1
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1049.623612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.623612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.695197 (E_RNA)
where:
Base-Base interactions energy: -695.814
where: short stacking energy: -280.454
Base-Backbone interact. energy: 1.381
local terms energy: -358.262844
where:
bonds (distance) C4'-P energy: -58.627
bonds (distance) P-C4' energy: -81.739
flat angles C4'-P-C4' energy: -78.562
flat angles P-C4'-P energy: -42.393
tors. eta vs tors. theta energy: -96.942
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -1027.549851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.549851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.967272 (E_RNA)
where:
Base-Base interactions energy: -681.946
where: short stacking energy: -274.827
Base-Backbone interact. energy: -0.980
local terms energy: -368.040917
where:
bonds (distance) C4'-P energy: -62.712
bonds (distance) P-C4' energy: -77.819
flat angles C4'-P-C4' energy: -76.316
flat angles P-C4'-P energy: -55.850
tors. eta vs tors. theta energy: -95.345
Dist. restrs. and SS energy: 23.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -965.200337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.200337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.533357 (E_RNA)
where:
Base-Base interactions energy: -632.071
where: short stacking energy: -275.448
Base-Backbone interact. energy: 0.829
local terms energy: -341.291659
where:
bonds (distance) C4'-P energy: -67.428
bonds (distance) P-C4' energy: -61.780
flat angles C4'-P-C4' energy: -72.556
flat angles P-C4'-P energy: -48.177
tors. eta vs tors. theta energy: -91.350
Dist. restrs. and SS energy: 7.333 (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: 6
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -937.246892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.246892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.086043 (E_RNA)
where:
Base-Base interactions energy: -603.376
where: short stacking energy: -238.607
Base-Backbone interact. energy: -1.236
local terms energy: -334.473852
where:
bonds (distance) C4'-P energy: -71.051
bonds (distance) P-C4' energy: -72.941
flat angles C4'-P-C4' energy: -68.994
flat angles P-C4'-P energy: -45.209
tors. eta vs tors. theta energy: -76.280
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -795.499459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.499459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.698758 (E_RNA)
where:
Base-Base interactions energy: -531.115
where: short stacking energy: -218.792
Base-Backbone interact. energy: -1.098
local terms energy: -274.486094
where:
bonds (distance) C4'-P energy: -54.191
bonds (distance) P-C4' energy: -69.847
flat angles C4'-P-C4' energy: -69.317
flat angles P-C4'-P energy: -25.577
tors. eta vs tors. theta energy: -55.554
Dist. restrs. and SS energy: 11.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -875.652347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.652347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.439783 (E_RNA)
where:
Base-Base interactions energy: -542.074
where: short stacking energy: -237.212
Base-Backbone interact. energy: 0.490
local terms energy: -335.856300
where:
bonds (distance) C4'-P energy: -64.643
bonds (distance) P-C4' energy: -68.023
flat angles C4'-P-C4' energy: -74.496
flat angles P-C4'-P energy: -53.090
tors. eta vs tors. theta energy: -75.605
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1275.284165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.284165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.727663 (E_RNA)
where:
Base-Base interactions energy: -841.233
where: short stacking energy: -370.514
Base-Backbone interact. energy: 0.030
local terms energy: -435.525242
where:
bonds (distance) C4'-P energy: -79.398
bonds (distance) P-C4' energy: -83.985
flat angles C4'-P-C4' energy: -86.813
flat angles P-C4'-P energy: -62.208
tors. eta vs tors. theta energy: -123.121
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: 2, replica: 9
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1279.408190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.408190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.429467 (E_RNA)
where:
Base-Base interactions energy: -847.381
where: short stacking energy: -356.271
Base-Backbone interact. energy: 0.072
local terms energy: -434.120389
where:
bonds (distance) C4'-P energy: -72.500
bonds (distance) P-C4' energy: -81.690
flat angles C4'-P-C4' energy: -95.327
flat angles P-C4'-P energy: -67.364
tors. eta vs tors. theta energy: -117.240
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: 3, replica: 2
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1209.345237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.345237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.988368 (E_RNA)
where:
Base-Base interactions energy: -809.441
where: short stacking energy: -353.632
Base-Backbone interact. energy: -0.464
local terms energy: -402.084022
where:
bonds (distance) C4'-P energy: -74.386
bonds (distance) P-C4' energy: -63.552
flat angles C4'-P-C4' energy: -85.534
flat angles P-C4'-P energy: -62.291
tors. eta vs tors. theta energy: -116.321
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1132.838908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.838908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.466999 (E_RNA)
where:
Base-Base interactions energy: -752.190
where: short stacking energy: -311.712
Base-Backbone interact. energy: -2.546
local terms energy: -387.730960
where:
bonds (distance) C4'-P energy: -70.590
bonds (distance) P-C4' energy: -67.941
flat angles C4'-P-C4' energy: -87.475
flat angles P-C4'-P energy: -59.228
tors. eta vs tors. theta energy: -102.497
Dist. restrs. and SS energy: 9.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -1070.500357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.500357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.051231 (E_RNA)
where:
Base-Base interactions energy: -722.365
where: short stacking energy: -268.118
Base-Backbone interact. energy: -2.534
local terms energy: -348.151999
where:
bonds (distance) C4'-P energy: -76.307
bonds (distance) P-C4' energy: -72.030
flat angles C4'-P-C4' energy: -70.632
flat angles P-C4'-P energy: -49.189
tors. eta vs tors. theta energy: -79.994
Dist. restrs. and SS energy: 2.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -1018.245808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.245808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.355344 (E_RNA)
where:
Base-Base interactions energy: -677.675
where: short stacking energy: -296.902
Base-Backbone interact. energy: -0.944
local terms energy: -359.735739
where:
bonds (distance) C4'-P energy: -58.474
bonds (distance) P-C4' energy: -63.132
flat angles C4'-P-C4' energy: -83.389
flat angles P-C4'-P energy: -56.267
tors. eta vs tors. theta energy: -98.475
Dist. restrs. and SS energy: 20.110 (S_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: 265
Temperature: 1.200000
Total energy: -908.635831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.635831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.307938 (E_RNA)
where:
Base-Base interactions energy: -590.550
where: short stacking energy: -243.939
Base-Backbone interact. energy: 1.247
local terms energy: -325.005030
where:
bonds (distance) C4'-P energy: -70.295
bonds (distance) P-C4' energy: -66.077
flat angles C4'-P-C4' energy: -78.202
flat angles P-C4'-P energy: -31.955
tors. eta vs tors. theta energy: -78.476
Dist. restrs. and SS energy: 5.672 (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: 6
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -955.343982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.343982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.834262 (E_RNA)
where:
Base-Base interactions energy: -638.351
where: short stacking energy: -264.296
Base-Backbone interact. energy: -0.568
local terms energy: -318.915444
where:
bonds (distance) C4'-P energy: -67.714
bonds (distance) P-C4' energy: -67.893
flat angles C4'-P-C4' energy: -70.445
flat angles P-C4'-P energy: -32.170
tors. eta vs tors. theta energy: -80.693
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -794.357750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.357750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.310054 (E_RNA)
where:
Base-Base interactions energy: -506.491
where: short stacking energy: -220.333
Base-Backbone interact. energy: -0.440
local terms energy: -299.379713
where:
bonds (distance) C4'-P energy: -65.532
bonds (distance) P-C4' energy: -67.382
flat angles C4'-P-C4' energy: -74.038
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -69.939
Dist. restrs. and SS energy: 11.952 (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: 4
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -856.539162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.539162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.133804 (E_RNA)
where:
Base-Base interactions energy: -555.279
where: short stacking energy: -214.784
Base-Backbone interact. energy: -0.185
local terms energy: -302.669530
where:
bonds (distance) C4'-P energy: -47.290
bonds (distance) P-C4' energy: -76.877
flat angles C4'-P-C4' energy: -72.286
flat angles P-C4'-P energy: -40.237
tors. eta vs tors. theta energy: -65.979
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: 1, replica: 9
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1297.556684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.556684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.527345 (E_RNA)
where:
Base-Base interactions energy: -868.850
where: short stacking energy: -332.102
Base-Backbone interact. energy: -1.058
local terms energy: -429.619507
where:
bonds (distance) C4'-P energy: -72.299
bonds (distance) P-C4' energy: -82.587
flat angles C4'-P-C4' energy: -87.921
flat angles P-C4'-P energy: -66.847
tors. eta vs tors. theta energy: -119.965
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -1264.577758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.577758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.064808 (E_RNA)
where:
Base-Base interactions energy: -828.072
where: short stacking energy: -369.143
Base-Backbone interact. energy: 0.811
local terms energy: -440.803796
where:
bonds (distance) C4'-P energy: -81.177
bonds (distance) P-C4' energy: -71.276
flat angles C4'-P-C4' energy: -87.457
flat angles P-C4'-P energy: -66.816
tors. eta vs tors. theta energy: -134.077
Dist. restrs. and SS energy: 3.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1193.712248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.712248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.704832 (E_RNA)
where:
Base-Base interactions energy: -779.057
where: short stacking energy: -327.643
Base-Backbone interact. energy: -0.846
local terms energy: -414.801346
where:
bonds (distance) C4'-P energy: -83.917
bonds (distance) P-C4' energy: -78.079
flat angles C4'-P-C4' energy: -85.869
flat angles P-C4'-P energy: -58.302
tors. eta vs tors. theta energy: -108.634
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -1155.069806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.069806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.493442 (E_RNA)
where:
Base-Base interactions energy: -763.883
where: short stacking energy: -322.916
Base-Backbone interact. energy: -0.898
local terms energy: -395.712460
where:
bonds (distance) C4'-P energy: -79.592
bonds (distance) P-C4' energy: -79.620
flat angles C4'-P-C4' energy: -87.002
flat angles P-C4'-P energy: -37.576
tors. eta vs tors. theta energy: -111.922
Dist. restrs. and SS energy: 5.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -1062.548194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.548194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.361571 (E_RNA)
where:
Base-Base interactions energy: -695.849
where: short stacking energy: -311.420
Base-Backbone interact. energy: -1.436
local terms energy: -385.076286
where:
bonds (distance) C4'-P energy: -67.124
bonds (distance) P-C4' energy: -83.247
flat angles C4'-P-C4' energy: -88.189
flat angles P-C4'-P energy: -46.255
tors. eta vs tors. theta energy: -100.263
Dist. restrs. and SS energy: 19.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -1078.098178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.098178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.767928 (E_RNA)
where:
Base-Base interactions energy: -725.957
where: short stacking energy: -300.342
Base-Backbone interact. energy: -1.756
local terms energy: -353.055182
where:
bonds (distance) C4'-P energy: -77.561
bonds (distance) P-C4' energy: -68.812
flat angles C4'-P-C4' energy: -63.728
flat angles P-C4'-P energy: -47.077
tors. eta vs tors. theta energy: -95.877
Dist. restrs. and SS energy: 2.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -983.149548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.149548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.145377 (E_RNA)
where:
Base-Base interactions energy: -647.907
where: short stacking energy: -262.507
Base-Backbone interact. energy: 2.325
local terms energy: -339.563108
where:
bonds (distance) C4'-P energy: -66.401
bonds (distance) P-C4' energy: -65.552
flat angles C4'-P-C4' energy: -71.417
flat angles P-C4'-P energy: -47.255
tors. eta vs tors. theta energy: -88.938
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -935.353965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.353965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.723393 (E_RNA)
where:
Base-Base interactions energy: -639.111
where: short stacking energy: -252.502
Base-Backbone interact. energy: -0.356
local terms energy: -299.256283
where:
bonds (distance) C4'-P energy: -51.360
bonds (distance) P-C4' energy: -67.259
flat angles C4'-P-C4' energy: -66.246
flat angles P-C4'-P energy: -50.187
tors. eta vs tors. theta energy: -64.205
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -917.344494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.621849 (E_RNA)
where:
Base-Base interactions energy: -601.712
where: short stacking energy: -230.106
Base-Backbone interact. energy: -0.901
local terms energy: -316.009240
where:
bonds (distance) C4'-P energy: -69.894
bonds (distance) P-C4' energy: -58.710
flat angles C4'-P-C4' energy: -62.955
flat angles P-C4'-P energy: -43.596
tors. eta vs tors. theta energy: -80.855
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: 10
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -767.182732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.182732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.412845 (E_RNA)
where:
Base-Base interactions energy: -473.736
where: short stacking energy: -202.790
Base-Backbone interact. energy: 1.140
local terms energy: -303.817366
where:
bonds (distance) C4'-P energy: -65.886
bonds (distance) P-C4' energy: -72.131
flat angles C4'-P-C4' energy: -60.683
flat angles P-C4'-P energy: -39.453
tors. eta vs tors. theta energy: -65.665
Dist. restrs. and SS energy: 9.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1314.573573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.573573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.022707 (E_RNA)
where:
Base-Base interactions energy: -889.082
where: short stacking energy: -365.883
Base-Backbone interact. energy: 1.794
local terms energy: -429.733942
where:
bonds (distance) C4'-P energy: -78.277
bonds (distance) P-C4' energy: -72.435
flat angles C4'-P-C4' energy: -80.314
flat angles P-C4'-P energy: -74.512
tors. eta vs tors. theta energy: -124.196
Dist. restrs. and SS energy: 2.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1267.350728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.350728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.400214 (E_RNA)
where:
Base-Base interactions energy: -842.433
where: short stacking energy: -368.216
Base-Backbone interact. energy: -1.024
local terms energy: -426.943153
where:
bonds (distance) C4'-P energy: -74.232
bonds (distance) P-C4' energy: -71.578
flat angles C4'-P-C4' energy: -88.241
flat angles P-C4'-P energy: -60.938
tors. eta vs tors. theta energy: -131.955
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1234.176169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.176169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.862267 (E_RNA)
where:
Base-Base interactions energy: -797.205
where: short stacking energy: -356.547
Base-Backbone interact. energy: 0.715
local terms energy: -440.372388
where:
bonds (distance) C4'-P energy: -79.376
bonds (distance) P-C4' energy: -77.869
flat angles C4'-P-C4' energy: -94.343
flat angles P-C4'-P energy: -63.233
tors. eta vs tors. theta energy: -125.551
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: 267
Temperature: 1.050000
Total energy: -1138.651547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.651547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.706519 (E_RNA)
where:
Base-Base interactions energy: -763.191
where: short stacking energy: -330.952
Base-Backbone interact. energy: 2.244
local terms energy: -385.759067
where:
bonds (distance) C4'-P energy: -75.643
bonds (distance) P-C4' energy: -77.848
flat angles C4'-P-C4' energy: -75.023
flat angles P-C4'-P energy: -50.184
tors. eta vs tors. theta energy: -107.061
Dist. restrs. and SS energy: 8.055 (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: 8
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1067.629917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.629917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.817361 (E_RNA)
where:
Base-Base interactions energy: -708.532
where: short stacking energy: -294.520
Base-Backbone interact. energy: -0.006
local terms energy: -379.279661
where:
bonds (distance) C4'-P energy: -69.909
bonds (distance) P-C4' energy: -77.474
flat angles C4'-P-C4' energy: -69.743
flat angles P-C4'-P energy: -68.312
tors. eta vs tors. theta energy: -93.842
Dist. restrs. and SS energy: 20.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -1046.484660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.484660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.610052 (E_RNA)
where:
Base-Base interactions energy: -714.021
where: short stacking energy: -287.463
Base-Backbone interact. energy: 1.917
local terms energy: -335.505232
where:
bonds (distance) C4'-P energy: -58.752
bonds (distance) P-C4' energy: -63.326
flat angles C4'-P-C4' energy: -73.551
flat angles P-C4'-P energy: -54.293
tors. eta vs tors. theta energy: -85.583
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -1017.579939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.579939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.747122 (E_RNA)
where:
Base-Base interactions energy: -669.608
where: short stacking energy: -283.059
Base-Backbone interact. energy: -1.321
local terms energy: -349.817652
where:
bonds (distance) C4'-P energy: -70.738
bonds (distance) P-C4' energy: -81.662
flat angles C4'-P-C4' energy: -73.388
flat angles P-C4'-P energy: -36.380
tors. eta vs tors. theta energy: -87.649
Dist. restrs. and SS energy: 3.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -895.190151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.190151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.263261 (E_RNA)
where:
Base-Base interactions energy: -584.483
where: short stacking energy: -224.310
Base-Backbone interact. energy: -1.810
local terms energy: -313.970074
where:
bonds (distance) C4'-P energy: -50.991
bonds (distance) P-C4' energy: -73.033
flat angles C4'-P-C4' energy: -78.752
flat angles P-C4'-P energy: -45.839
tors. eta vs tors. theta energy: -65.354
Dist. restrs. and SS energy: 5.073 (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: 3
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -870.024310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.024310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.478158 (E_RNA)
where:
Base-Base interactions energy: -590.695
where: short stacking energy: -248.896
Base-Backbone interact. energy: -0.957
local terms energy: -283.825683
where:
bonds (distance) C4'-P energy: -55.704
bonds (distance) P-C4' energy: -48.443
flat angles C4'-P-C4' energy: -64.052
flat angles P-C4'-P energy: -38.010
tors. eta vs tors. theta energy: -77.617
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: 10, replica: 10
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -805.258526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.258526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.491913 (E_RNA)
where:
Base-Base interactions energy: -504.710
where: short stacking energy: -188.361
Base-Backbone interact. energy: 0.381
local terms energy: -306.162165
where:
bonds (distance) C4'-P energy: -70.330
bonds (distance) P-C4' energy: -69.758
flat angles C4'-P-C4' energy: -52.479
flat angles P-C4'-P energy: -43.038
tors. eta vs tors. theta energy: -70.557
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: 1, replica: 9
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1302.797295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.797295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.947207 (E_RNA)
where:
Base-Base interactions energy: -855.295
where: short stacking energy: -342.790
Base-Backbone interact. energy: 2.291
local terms energy: -450.943230
where:
bonds (distance) C4'-P energy: -84.451
bonds (distance) P-C4' energy: -88.683
flat angles C4'-P-C4' energy: -91.026
flat angles P-C4'-P energy: -61.572
tors. eta vs tors. theta energy: -125.211
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: 2, replica: 5
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -1268.510042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.510042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.778465 (E_RNA)
where:
Base-Base interactions energy: -848.599
where: short stacking energy: -349.031
Base-Backbone interact. energy: -0.353
local terms energy: -420.826306
where:
bonds (distance) C4'-P energy: -75.905
bonds (distance) P-C4' energy: -77.374
flat angles C4'-P-C4' energy: -85.939
flat angles P-C4'-P energy: -57.225
tors. eta vs tors. theta energy: -124.383
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: 3, replica: 2
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -1203.656007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.656007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.883842 (E_RNA)
where:
Base-Base interactions energy: -794.011
where: short stacking energy: -340.218
Base-Backbone interact. energy: -0.961
local terms energy: -409.911391
where:
bonds (distance) C4'-P energy: -70.012
bonds (distance) P-C4' energy: -80.286
flat angles C4'-P-C4' energy: -86.622
flat angles P-C4'-P energy: -61.616
tors. eta vs tors. theta energy: -111.376
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: 268
Temperature: 1.050000
Total energy: -1121.757998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.757998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.315425 (E_RNA)
where:
Base-Base interactions energy: -743.452
where: short stacking energy: -312.065
Base-Backbone interact. energy: 0.549
local terms energy: -386.413166
where:
bonds (distance) C4'-P energy: -83.780
bonds (distance) P-C4' energy: -69.442
flat angles C4'-P-C4' energy: -81.824
flat angles P-C4'-P energy: -53.051
tors. eta vs tors. theta energy: -98.317
Dist. restrs. and SS energy: 7.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -1074.802797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.802797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.401275 (E_RNA)
where:
Base-Base interactions energy: -704.755
where: short stacking energy: -293.227
Base-Backbone interact. energy: 0.549
local terms energy: -390.195329
where:
bonds (distance) C4'-P energy: -66.687
bonds (distance) P-C4' energy: -76.606
flat angles C4'-P-C4' energy: -90.897
flat angles P-C4'-P energy: -56.208
tors. eta vs tors. theta energy: -99.797
Dist. restrs. and SS energy: 19.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -1046.411037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.411037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.753305 (E_RNA)
where:
Base-Base interactions energy: -677.113
where: short stacking energy: -279.694
Base-Backbone interact. energy: -3.166
local terms energy: -367.474541
where:
bonds (distance) C4'-P energy: -69.849
bonds (distance) P-C4' energy: -56.807
flat angles C4'-P-C4' energy: -81.247
flat angles P-C4'-P energy: -64.992
tors. eta vs tors. theta energy: -94.580
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -995.587435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.587435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.964598 (E_RNA)
where:
Base-Base interactions energy: -655.681
where: short stacking energy: -285.347
Base-Backbone interact. energy: -0.348
local terms energy: -340.935837
where:
bonds (distance) C4'-P energy: -61.749
bonds (distance) P-C4' energy: -66.050
flat angles C4'-P-C4' energy: -73.261
flat angles P-C4'-P energy: -44.050
tors. eta vs tors. theta energy: -95.826
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -922.071471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.071471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.632878 (E_RNA)
where:
Base-Base interactions energy: -598.427
where: short stacking energy: -258.539
Base-Backbone interact. energy: -0.608
local terms energy: -327.598616
where:
bonds (distance) C4'-P energy: -47.627
bonds (distance) P-C4' energy: -74.413
flat angles C4'-P-C4' energy: -74.643
flat angles P-C4'-P energy: -47.672
tors. eta vs tors. theta energy: -83.243
Dist. restrs. and SS energy: 4.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -869.578703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.578703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.049103 (E_RNA)
where:
Base-Base interactions energy: -582.335
where: short stacking energy: -229.459
Base-Backbone interact. energy: 4.518
local terms energy: -298.231998
where:
bonds (distance) C4'-P energy: -42.343
bonds (distance) P-C4' energy: -74.602
flat angles C4'-P-C4' energy: -71.558
flat angles P-C4'-P energy: -42.633
tors. eta vs tors. theta energy: -67.096
Dist. restrs. and SS energy: 6.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -781.489302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.489302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.573089 (E_RNA)
where:
Base-Base interactions energy: -503.260
where: short stacking energy: -209.709
Base-Backbone interact. energy: -3.139
local terms energy: -296.174291
where:
bonds (distance) C4'-P energy: -69.649
bonds (distance) P-C4' energy: -62.145
flat angles C4'-P-C4' energy: -67.971
flat angles P-C4'-P energy: -32.616
tors. eta vs tors. theta energy: -63.794
Dist. restrs. and SS energy: 21.084 (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: 9
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1288.178211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.178211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.692359 (E_RNA)
where:
Base-Base interactions energy: -844.099
where: short stacking energy: -364.490
Base-Backbone interact. energy: -1.670
local terms energy: -443.923331
where:
bonds (distance) C4'-P energy: -80.651
bonds (distance) P-C4' energy: -77.915
flat angles C4'-P-C4' energy: -90.498
flat angles P-C4'-P energy: -67.762
tors. eta vs tors. theta energy: -127.097
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1252.757516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.757516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.169445 (E_RNA)
where:
Base-Base interactions energy: -824.546
where: short stacking energy: -359.834
Base-Backbone interact. energy: -2.250
local terms energy: -427.373603
where:
bonds (distance) C4'-P energy: -82.616
bonds (distance) P-C4' energy: -70.959
flat angles C4'-P-C4' energy: -91.357
flat angles P-C4'-P energy: -57.138
tors. eta vs tors. theta energy: -125.303
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1229.522977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.522977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.345793 (E_RNA)
where:
Base-Base interactions energy: -795.885
where: short stacking energy: -331.610
Base-Backbone interact. energy: -0.383
local terms energy: -435.077715
where:
bonds (distance) C4'-P energy: -81.703
bonds (distance) P-C4' energy: -78.985
flat angles C4'-P-C4' energy: -85.676
flat angles P-C4'-P energy: -61.840
tors. eta vs tors. theta energy: -126.874
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -1120.186361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.186361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.200845 (E_RNA)
where:
Base-Base interactions energy: -741.791
where: short stacking energy: -297.530
Base-Backbone interact. energy: 0.728
local terms energy: -395.137687
where:
bonds (distance) C4'-P energy: -78.177
bonds (distance) P-C4' energy: -74.869
flat angles C4'-P-C4' energy: -77.123
flat angles P-C4'-P energy: -55.835
tors. eta vs tors. theta energy: -109.133
Dist. restrs. and SS energy: 16.014 (S_DIST_RNA)
chem. 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: -1111.903331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.903331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.478913 (E_RNA)
where:
Base-Base interactions energy: -732.031
where: short stacking energy: -302.926
Base-Backbone interact. energy: -0.899
local terms energy: -385.549264
where:
bonds (distance) C4'-P energy: -65.797
bonds (distance) P-C4' energy: -63.645
flat angles C4'-P-C4' energy: -81.715
flat angles P-C4'-P energy: -62.710
tors. eta vs tors. theta energy: -111.682
Dist. restrs. and SS energy: 6.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -1078.948358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.948358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.106099 (E_RNA)
where:
Base-Base interactions energy: -712.353
where: short stacking energy: -281.138
Base-Backbone interact. energy: -0.333
local terms energy: -367.419405
where:
bonds (distance) C4'-P energy: -67.031
bonds (distance) P-C4' energy: -77.247
flat angles C4'-P-C4' energy: -86.944
flat angles P-C4'-P energy: -50.872
tors. eta vs tors. theta energy: -85.326
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: 7, replica: 6
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -1021.294726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.294726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.869676 (E_RNA)
where:
Base-Base interactions energy: -686.871
where: short stacking energy: -282.184
Base-Backbone interact. energy: -0.648
local terms energy: -335.350375
where:
bonds (distance) C4'-P energy: -57.931
bonds (distance) P-C4' energy: -68.650
flat angles C4'-P-C4' energy: -75.007
flat angles P-C4'-P energy: -45.901
tors. eta vs tors. theta energy: -87.862
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: 4
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -948.029171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.029171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.420266 (E_RNA)
where:
Base-Base interactions energy: -631.097
where: short stacking energy: -257.306
Base-Backbone interact. energy: -0.663
local terms energy: -318.659891
where:
bonds (distance) C4'-P energy: -68.394
bonds (distance) P-C4' energy: -57.842
flat angles C4'-P-C4' energy: -61.061
flat angles P-C4'-P energy: -51.656
tors. eta vs tors. theta energy: -79.707
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -892.816053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.816053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.387143 (E_RNA)
where:
Base-Base interactions energy: -567.853
where: short stacking energy: -246.964
Base-Backbone interact. energy: -0.759
local terms energy: -333.774866
where:
bonds (distance) C4'-P energy: -78.913
bonds (distance) P-C4' energy: -66.147
flat angles C4'-P-C4' energy: -71.077
flat angles P-C4'-P energy: -44.337
tors. eta vs tors. theta energy: -73.300
Dist. restrs. and SS energy: 9.571 (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: 10
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -803.104702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.104702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.507508 (E_RNA)
where:
Base-Base interactions energy: -506.712
where: short stacking energy: -207.901
Base-Backbone interact. energy: -1.460
local terms energy: -301.335166
where:
bonds (distance) C4'-P energy: -74.573
bonds (distance) P-C4' energy: -65.296
flat angles C4'-P-C4' energy: -69.791
flat angles P-C4'-P energy: -32.557
tors. eta vs tors. theta energy: -59.117
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1278.164961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.164961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.173001 (E_RNA)
where:
Base-Base interactions energy: -859.255
where: short stacking energy: -360.402
Base-Backbone interact. energy: -0.835
local terms energy: -420.083173
where:
bonds (distance) C4'-P energy: -71.046
bonds (distance) P-C4' energy: -82.927
flat angles C4'-P-C4' energy: -83.660
flat angles P-C4'-P energy: -66.889
tors. eta vs tors. theta energy: -115.561
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1235.357961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.357961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.456388 (E_RNA)
where:
Base-Base interactions energy: -795.937
where: short stacking energy: -354.583
Base-Backbone interact. energy: -3.139
local terms energy: -437.379799
where:
bonds (distance) C4'-P energy: -73.538
bonds (distance) P-C4' energy: -87.009
flat angles C4'-P-C4' energy: -86.646
flat angles P-C4'-P energy: -57.337
tors. eta vs tors. theta energy: -132.851
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: 3, replica: 5
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1249.767081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.767081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.965643 (E_RNA)
where:
Base-Base interactions energy: -837.355
where: short stacking energy: -355.595
Base-Backbone interact. energy: -0.718
local terms energy: -412.892890
where:
bonds (distance) C4'-P energy: -63.949
bonds (distance) P-C4' energy: -75.117
flat angles C4'-P-C4' energy: -91.968
flat angles P-C4'-P energy: -62.983
tors. eta vs tors. theta energy: -118.875
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: 4, replica: 8
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1149.921881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.921881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.216706 (E_RNA)
where:
Base-Base interactions energy: -774.300
where: short stacking energy: -324.594
Base-Backbone interact. energy: 0.228
local terms energy: -393.144353
where:
bonds (distance) C4'-P energy: -73.544
bonds (distance) P-C4' energy: -62.682
flat angles C4'-P-C4' energy: -92.211
flat angles P-C4'-P energy: -61.705
tors. eta vs tors. theta energy: -103.003
Dist. restrs. and SS energy: 17.295 (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: 1
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -1100.459909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.459909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.949779 (E_RNA)
where:
Base-Base interactions energy: -730.542
where: short stacking energy: -292.744
Base-Backbone interact. energy: 1.065
local terms energy: -371.473095
where:
bonds (distance) C4'-P energy: -76.419
bonds (distance) P-C4' energy: -70.420
flat angles C4'-P-C4' energy: -80.464
flat angles P-C4'-P energy: -48.880
tors. eta vs tors. theta energy: -95.288
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -1067.444976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.444976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.388816 (E_RNA)
where:
Base-Base interactions energy: -699.853
where: short stacking energy: -299.752
Base-Backbone interact. energy: -0.381
local terms energy: -374.155020
where:
bonds (distance) C4'-P energy: -69.157
bonds (distance) P-C4' energy: -73.831
flat angles C4'-P-C4' energy: -75.130
flat angles P-C4'-P energy: -53.957
tors. eta vs tors. theta energy: -102.081
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -1005.403022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.403022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.913714 (E_RNA)
where:
Base-Base interactions energy: -663.507
where: short stacking energy: -283.617
Base-Backbone interact. energy: 4.859
local terms energy: -348.265412
where:
bonds (distance) C4'-P energy: -62.083
bonds (distance) P-C4' energy: -61.862
flat angles C4'-P-C4' energy: -75.304
flat angles P-C4'-P energy: -53.749
tors. eta vs tors. theta energy: -95.268
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: 8, replica: 6
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -948.712853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.712853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.932029 (E_RNA)
where:
Base-Base interactions energy: -611.307
where: short stacking energy: -254.661
Base-Backbone interact. energy: -1.055
local terms energy: -338.569982
where:
bonds (distance) C4'-P energy: -68.628
bonds (distance) P-C4' energy: -67.533
flat angles C4'-P-C4' energy: -73.187
flat angles P-C4'-P energy: -40.612
tors. eta vs tors. theta energy: -88.610
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -845.753865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.753865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.793292 (E_RNA)
where:
Base-Base interactions energy: -542.638
where: short stacking energy: -223.996
Base-Backbone interact. energy: -1.735
local terms energy: -309.420487
where:
bonds (distance) C4'-P energy: -59.122
bonds (distance) P-C4' energy: -66.234
flat angles C4'-P-C4' energy: -66.546
flat angles P-C4'-P energy: -49.444
tors. eta vs tors. theta energy: -68.075
Dist. restrs. and SS energy: 8.039 (S_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: 270
Temperature: 1.350000
Total energy: -818.396403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.396403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.468343 (E_RNA)
where:
Base-Base interactions energy: -519.831
where: short stacking energy: -209.967
Base-Backbone interact. energy: -0.542
local terms energy: -304.095644
where:
bonds (distance) C4'-P energy: -50.738
bonds (distance) P-C4' energy: -70.800
flat angles C4'-P-C4' energy: -74.104
flat angles P-C4'-P energy: -51.755
tors. eta vs tors. theta energy: -56.699
Dist. restrs. and SS energy: 6.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1290.717289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.717289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.949981 (E_RNA)
where:
Base-Base interactions energy: -862.938
where: short stacking energy: -366.897
Base-Backbone interact. energy: -0.831
local terms energy: -428.181724
where:
bonds (distance) C4'-P energy: -76.987
bonds (distance) P-C4' energy: -77.188
flat angles C4'-P-C4' energy: -87.097
flat angles P-C4'-P energy: -58.976
tors. eta vs tors. theta energy: -127.934
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: 2, replica: 2
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1255.680240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.680240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.897382 (E_RNA)
where:
Base-Base interactions energy: -829.067
where: short stacking energy: -346.451
Base-Backbone interact. energy: 0.262
local terms energy: -428.092750
where:
bonds (distance) C4'-P energy: -69.563
bonds (distance) P-C4' energy: -87.778
flat angles C4'-P-C4' energy: -86.756
flat angles P-C4'-P energy: -59.895
tors. eta vs tors. theta energy: -124.100
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -1230.170546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.170546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.042835 (E_RNA)
where:
Base-Base interactions energy: -822.080
where: short stacking energy: -334.964
Base-Backbone interact. energy: 0.090
local terms energy: -409.052261
where:
bonds (distance) C4'-P energy: -81.666
bonds (distance) P-C4' energy: -64.938
flat angles C4'-P-C4' energy: -87.582
flat angles P-C4'-P energy: -53.938
tors. eta vs tors. theta energy: -120.929
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: 4, replica: 8
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1157.885901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.885901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.047477 (E_RNA)
where:
Base-Base interactions energy: -768.641
where: short stacking energy: -332.999
Base-Backbone interact. energy: -0.672
local terms energy: -406.734394
where:
bonds (distance) C4'-P energy: -83.979
bonds (distance) P-C4' energy: -77.693
flat angles C4'-P-C4' energy: -76.615
flat angles P-C4'-P energy: -60.108
tors. eta vs tors. theta energy: -108.339
Dist. restrs. and SS energy: 18.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1108.447760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.447760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.180956 (E_RNA)
where:
Base-Base interactions energy: -732.276
where: short stacking energy: -294.708
Base-Backbone interact. energy: -0.052
local terms energy: -376.853023
where:
bonds (distance) C4'-P energy: -67.967
bonds (distance) P-C4' energy: -75.299
flat angles C4'-P-C4' energy: -74.422
flat angles P-C4'-P energy: -60.228
tors. eta vs tors. theta energy: -98.937
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -1073.408574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.408574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.350409 (E_RNA)
where:
Base-Base interactions energy: -721.956
where: short stacking energy: -274.304
Base-Backbone interact. energy: -0.514
local terms energy: -359.880857
where:
bonds (distance) C4'-P energy: -65.668
bonds (distance) P-C4' energy: -64.388
flat angles C4'-P-C4' energy: -86.905
flat angles P-C4'-P energy: -43.214
tors. eta vs tors. theta energy: -99.705
Dist. restrs. and SS energy: 8.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -1064.519195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.519195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.964056 (E_RNA)
where:
Base-Base interactions energy: -689.047
where: short stacking energy: -287.447
Base-Backbone interact. energy: -1.588
local terms energy: -376.328752
where:
bonds (distance) C4'-P energy: -71.125
bonds (distance) P-C4' energy: -75.959
flat angles C4'-P-C4' energy: -74.747
flat angles P-C4'-P energy: -59.508
tors. eta vs tors. theta energy: -94.990
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -920.133182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.133182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.063381 (E_RNA)
where:
Base-Base interactions energy: -613.328
where: short stacking energy: -238.690
Base-Backbone interact. energy: -0.010
local terms energy: -312.725704
where:
bonds (distance) C4'-P energy: -75.808
bonds (distance) P-C4' energy: -61.143
flat angles C4'-P-C4' energy: -70.905
flat angles P-C4'-P energy: -37.139
tors. eta vs tors. theta energy: -67.730
Dist. restrs. and SS energy: 5.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -859.950189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.950189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.306910 (E_RNA)
where:
Base-Base interactions energy: -544.090
where: short stacking energy: -220.427
Base-Backbone interact. energy: -2.145
local terms energy: -318.071318
where:
bonds (distance) C4'-P energy: -56.552
bonds (distance) P-C4' energy: -78.701
flat angles C4'-P-C4' energy: -73.480
flat angles P-C4'-P energy: -48.774
tors. eta vs tors. theta energy: -60.564
Dist. restrs. and SS energy: 4.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -803.470019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.470019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.230749 (E_RNA)
where:
Base-Base interactions energy: -528.384
where: short stacking energy: -223.917
Base-Backbone interact. energy: -1.110
local terms energy: -280.736318
where:
bonds (distance) C4'-P energy: -66.052
bonds (distance) P-C4' energy: -55.816
flat angles C4'-P-C4' energy: -56.439
flat angles P-C4'-P energy: -33.760
tors. eta vs tors. theta energy: -68.670
Dist. restrs. and SS energy: 6.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1274.184640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.184640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.074790 (E_RNA)
where:
Base-Base interactions energy: -828.747
where: short stacking energy: -351.286
Base-Backbone interact. energy: -0.803
local terms energy: -445.524591
where:
bonds (distance) C4'-P energy: -93.472
bonds (distance) P-C4' energy: -81.589
flat angles C4'-P-C4' energy: -92.465
flat angles P-C4'-P energy: -62.054
tors. eta vs tors. theta energy: -115.945
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: 2, replica: 2
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1251.779045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.779045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.560436 (E_RNA)
where:
Base-Base interactions energy: -822.505
where: short stacking energy: -365.793
Base-Backbone interact. energy: -0.850
local terms energy: -431.204972
where:
bonds (distance) C4'-P energy: -77.969
bonds (distance) P-C4' energy: -81.852
flat angles C4'-P-C4' energy: -85.753
flat angles P-C4'-P energy: -65.580
tors. eta vs tors. theta energy: -120.050
Dist. restrs. and SS energy: 2.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1295.856290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.856290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.642769 (E_RNA)
where:
Base-Base interactions energy: -856.511
where: short stacking energy: -377.154
Base-Backbone interact. energy: 0.980
local terms energy: -441.112374
where:
bonds (distance) C4'-P energy: -81.675
bonds (distance) P-C4' energy: -79.201
flat angles C4'-P-C4' energy: -86.943
flat angles P-C4'-P energy: -63.271
tors. eta vs tors. theta energy: -130.022
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -1119.708073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.708073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.971798 (E_RNA)
where:
Base-Base interactions energy: -742.222
where: short stacking energy: -310.502
Base-Backbone interact. energy: -0.444
local terms energy: -394.306347
where:
bonds (distance) C4'-P energy: -82.998
bonds (distance) P-C4' energy: -67.316
flat angles C4'-P-C4' energy: -74.186
flat angles P-C4'-P energy: -65.440
tors. eta vs tors. theta energy: -104.366
Dist. restrs. and SS energy: 17.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -1127.856051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.856051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.347563 (E_RNA)
where:
Base-Base interactions energy: -737.963
where: short stacking energy: -305.776
Base-Backbone interact. energy: -1.641
local terms energy: -390.744363
where:
bonds (distance) C4'-P energy: -76.268
bonds (distance) P-C4' energy: -83.436
flat angles C4'-P-C4' energy: -89.601
flat angles P-C4'-P energy: -42.317
tors. eta vs tors. theta energy: -99.122
Dist. restrs. and SS energy: 2.492 (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: 7
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -1067.791637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.791637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.106124 (E_RNA)
where:
Base-Base interactions energy: -717.909
where: short stacking energy: -280.544
Base-Backbone interact. energy: 1.558
local terms energy: -359.754670
where:
bonds (distance) C4'-P energy: -67.031
bonds (distance) P-C4' energy: -63.140
flat angles C4'-P-C4' energy: -76.339
flat angles P-C4'-P energy: -50.797
tors. eta vs tors. theta energy: -102.447
Dist. restrs. and SS energy: 8.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -1017.463447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.463447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.067929 (E_RNA)
where:
Base-Base interactions energy: -662.716
where: short stacking energy: -257.733
Base-Backbone interact. energy: 3.231
local terms energy: -359.582639
where:
bonds (distance) C4'-P energy: -55.969
bonds (distance) P-C4' energy: -74.834
flat angles C4'-P-C4' energy: -84.761
flat angles P-C4'-P energy: -56.483
tors. eta vs tors. theta energy: -87.536
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -941.006451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.006451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.208634 (E_RNA)
where:
Base-Base interactions energy: -617.668
where: short stacking energy: -255.336
Base-Backbone interact. energy: -0.110
local terms energy: -325.430761
where:
bonds (distance) C4'-P energy: -69.055
bonds (distance) P-C4' energy: -70.154
flat angles C4'-P-C4' energy: -59.081
flat angles P-C4'-P energy: -47.075
tors. eta vs tors. theta energy: -80.066
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -889.477545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.477545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.214654 (E_RNA)
where:
Base-Base interactions energy: -582.415
where: short stacking energy: -240.031
Base-Backbone interact. energy: -0.125
local terms energy: -313.673989
where:
bonds (distance) C4'-P energy: -54.615
bonds (distance) P-C4' energy: -61.071
flat angles C4'-P-C4' energy: -82.808
flat angles P-C4'-P energy: -44.201
tors. eta vs tors. theta energy: -70.979
Dist. restrs. and SS energy: 6.737 (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: 10
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -795.301995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.301995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.218805 (E_RNA)
where:
Base-Base interactions energy: -508.760
where: short stacking energy: -190.441
Base-Backbone interact. energy: 0.168
local terms energy: -296.626766
where:
bonds (distance) C4'-P energy: -62.132
bonds (distance) P-C4' energy: -77.321
flat angles C4'-P-C4' energy: -70.858
flat angles P-C4'-P energy: -44.517
tors. eta vs tors. theta energy: -41.799
Dist. restrs. and SS energy: 9.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1303.586580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.586580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.672971 (E_RNA)
where:
Base-Base interactions energy: -872.124
where: short stacking energy: -353.630
Base-Backbone interact. energy: -2.182
local terms energy: -431.367466
where:
bonds (distance) C4'-P energy: -79.203
bonds (distance) P-C4' energy: -83.065
flat angles C4'-P-C4' energy: -91.082
flat angles P-C4'-P energy: -54.420
tors. eta vs tors. theta energy: -123.597
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1274.299048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.299048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.429926 (E_RNA)
where:
Base-Base interactions energy: -855.076
where: short stacking energy: -370.423
Base-Backbone interact. energy: 0.842
local terms energy: -422.195844
where:
bonds (distance) C4'-P energy: -67.555
bonds (distance) P-C4' energy: -77.890
flat angles C4'-P-C4' energy: -90.438
flat angles P-C4'-P energy: -61.043
tors. eta vs tors. theta energy: -125.269
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1221.139530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.139530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.669588 (E_RNA)
where:
Base-Base interactions energy: -817.553
where: short stacking energy: -349.384
Base-Backbone interact. energy: -1.049
local terms energy: -403.068199
where:
bonds (distance) C4'-P energy: -72.629
bonds (distance) P-C4' energy: -75.335
flat angles C4'-P-C4' energy: -84.322
flat angles P-C4'-P energy: -52.563
tors. eta vs tors. theta energy: -118.219
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: 4, replica: 1
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -1156.522993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.522993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.224377 (E_RNA)
where:
Base-Base interactions energy: -774.136
where: short stacking energy: -323.839
Base-Backbone interact. energy: -2.213
local terms energy: -381.875475
where:
bonds (distance) C4'-P energy: -69.894
bonds (distance) P-C4' energy: -65.114
flat angles C4'-P-C4' energy: -81.894
flat angles P-C4'-P energy: -56.430
tors. eta vs tors. theta energy: -108.544
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1060.161807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.161807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.924146 (E_RNA)
where:
Base-Base interactions energy: -696.108
where: short stacking energy: -277.375
Base-Backbone interact. energy: -1.375
local terms energy: -381.441692
where:
bonds (distance) C4'-P energy: -66.678
bonds (distance) P-C4' energy: -68.699
flat angles C4'-P-C4' energy: -87.471
flat angles P-C4'-P energy: -55.374
tors. eta vs tors. theta energy: -103.220
Dist. restrs. and SS energy: 18.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -1087.238195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.238195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.143617 (E_RNA)
where:
Base-Base interactions energy: -724.300
where: short stacking energy: -289.163
Base-Backbone interact. energy: -0.637
local terms energy: -371.206260
where:
bonds (distance) C4'-P energy: -72.180
bonds (distance) P-C4' energy: -75.263
flat angles C4'-P-C4' energy: -74.411
flat angles P-C4'-P energy: -44.615
tors. eta vs tors. theta energy: -104.738
Dist. restrs. and SS energy: 8.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -1043.634816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.634816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.799229 (E_RNA)
where:
Base-Base interactions energy: -692.426
where: short stacking energy: -272.841
Base-Backbone interact. energy: 0.368
local terms energy: -353.740838
where:
bonds (distance) C4'-P energy: -54.960
bonds (distance) P-C4' energy: -71.105
flat angles C4'-P-C4' energy: -75.718
flat angles P-C4'-P energy: -54.081
tors. eta vs tors. theta energy: -97.876
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -915.775152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.775152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.300538 (E_RNA)
where:
Base-Base interactions energy: -590.081
where: short stacking energy: -241.959
Base-Backbone interact. energy: -0.305
local terms energy: -326.914827
where:
bonds (distance) C4'-P energy: -76.703
bonds (distance) P-C4' energy: -66.301
flat angles C4'-P-C4' energy: -72.874
flat angles P-C4'-P energy: -42.865
tors. eta vs tors. theta energy: -68.171
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: 9, replica: 3
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -854.706651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.706651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.296877 (E_RNA)
where:
Base-Base interactions energy: -563.983
where: short stacking energy: -234.830
Base-Backbone interact. energy: 2.533
local terms energy: -297.846915
where:
bonds (distance) C4'-P energy: -62.822
bonds (distance) P-C4' energy: -47.241
flat angles C4'-P-C4' energy: -62.094
flat angles P-C4'-P energy: -46.654
tors. eta vs tors. theta energy: -79.036
Dist. restrs. and SS energy: 4.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -768.779424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.779424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.159598 (E_RNA)
where:
Base-Base interactions energy: -476.795
where: short stacking energy: -195.498
Base-Backbone interact. energy: -0.498
local terms energy: -298.866111
where:
bonds (distance) C4'-P energy: -74.607
bonds (distance) P-C4' energy: -61.443
flat angles C4'-P-C4' energy: -54.663
flat angles P-C4'-P energy: -35.607
tors. eta vs tors. theta energy: -72.546
Dist. restrs. and SS energy: 7.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1311.692467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.692467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.653328 (E_RNA)
where:
Base-Base interactions energy: -875.638
where: short stacking energy: -352.602
Base-Backbone interact. energy: -2.299
local terms energy: -434.716532
where:
bonds (distance) C4'-P energy: -79.707
bonds (distance) P-C4' energy: -83.699
flat angles C4'-P-C4' energy: -83.369
flat angles P-C4'-P energy: -65.907
tors. eta vs tors. theta energy: -122.035
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: 2, replica: 5
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1296.987411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.987411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.897557 (E_RNA)
where:
Base-Base interactions energy: -860.684
where: short stacking energy: -373.827
Base-Backbone interact. energy: -0.668
local terms energy: -436.545283
where:
bonds (distance) C4'-P energy: -78.747
bonds (distance) P-C4' energy: -78.664
flat angles C4'-P-C4' energy: -91.326
flat angles P-C4'-P energy: -58.003
tors. eta vs tors. theta energy: -129.805
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1192.334744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.334744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.146475 (E_RNA)
where:
Base-Base interactions energy: -809.500
where: short stacking energy: -351.113
Base-Backbone interact. energy: 1.743
local terms energy: -385.388821
where:
bonds (distance) C4'-P energy: -69.062
bonds (distance) P-C4' energy: -61.670
flat angles C4'-P-C4' energy: -81.132
flat angles P-C4'-P energy: -53.815
tors. eta vs tors. theta energy: -119.710
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1163.928370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.928370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.996307 (E_RNA)
where:
Base-Base interactions energy: -774.224
where: short stacking energy: -322.808
Base-Backbone interact. energy: -1.847
local terms energy: -388.925240
where:
bonds (distance) C4'-P energy: -65.313
bonds (distance) P-C4' energy: -74.083
flat angles C4'-P-C4' energy: -86.964
flat angles P-C4'-P energy: -51.277
tors. eta vs tors. theta energy: -111.288
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: 5, replica: 8
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1046.530618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.530618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.080476 (E_RNA)
where:
Base-Base interactions energy: -690.022
where: short stacking energy: -288.775
Base-Backbone interact. energy: 0.297
local terms energy: -373.356028
where:
bonds (distance) C4'-P energy: -69.890
bonds (distance) P-C4' energy: -67.807
flat angles C4'-P-C4' energy: -80.475
flat angles P-C4'-P energy: -59.346
tors. eta vs tors. theta energy: -95.838
Dist. restrs. and SS energy: 16.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -1005.348307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.348307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.893601 (E_RNA)
where:
Base-Base interactions energy: -658.680
where: short stacking energy: -274.230
Base-Backbone interact. energy: -0.582
local terms energy: -356.631332
where:
bonds (distance) C4'-P energy: -79.394
bonds (distance) P-C4' energy: -70.464
flat angles C4'-P-C4' energy: -69.139
flat angles P-C4'-P energy: -56.947
tors. eta vs tors. theta energy: -80.688
Dist. restrs. and SS energy: 10.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -1011.294672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.294672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.454954 (E_RNA)
where:
Base-Base interactions energy: -680.327
where: short stacking energy: -270.875
Base-Backbone interact. energy: 1.781
local terms energy: -333.908933
where:
bonds (distance) C4'-P energy: -77.750
bonds (distance) P-C4' energy: -55.341
flat angles C4'-P-C4' energy: -64.243
flat angles P-C4'-P energy: -44.927
tors. eta vs tors. theta energy: -91.648
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: 6
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -926.635044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.635044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.007913 (E_RNA)
where:
Base-Base interactions energy: -601.288
where: short stacking energy: -236.127
Base-Backbone interact. energy: 1.331
local terms energy: -328.050292
where:
bonds (distance) C4'-P energy: -73.733
bonds (distance) P-C4' energy: -58.888
flat angles C4'-P-C4' energy: -75.443
flat angles P-C4'-P energy: -38.592
tors. eta vs tors. theta energy: -81.395
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -851.375142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.375142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.320722 (E_RNA)
where:
Base-Base interactions energy: -540.491
where: short stacking energy: -223.729
Base-Backbone interact. energy: -0.859
local terms energy: -321.971255
where:
bonds (distance) C4'-P energy: -58.789
bonds (distance) P-C4' energy: -84.723
flat angles C4'-P-C4' energy: -69.621
flat angles P-C4'-P energy: -36.140
tors. eta vs tors. theta energy: -72.698
Dist. restrs. and SS energy: 11.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -769.066521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.066521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.740667 (E_RNA)
where:
Base-Base interactions energy: -482.363
where: short stacking energy: -190.403
Base-Backbone interact. energy: -2.003
local terms energy: -291.374164
where:
bonds (distance) C4'-P energy: -60.731
bonds (distance) P-C4' energy: -69.599
flat angles C4'-P-C4' energy: -59.791
flat angles P-C4'-P energy: -36.725
tors. eta vs tors. theta energy: -64.529
Dist. restrs. and SS energy: 6.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1288.811181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.811181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.957464 (E_RNA)
where:
Base-Base interactions energy: -846.607
where: short stacking energy: -360.827
Base-Backbone interact. energy: -2.127
local terms energy: -442.224015
where:
bonds (distance) C4'-P energy: -76.386
bonds (distance) P-C4' energy: -89.128
flat angles C4'-P-C4' energy: -90.680
flat angles P-C4'-P energy: -59.970
tors. eta vs tors. theta energy: -126.060
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1242.836952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.836952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.381319 (E_RNA)
where:
Base-Base interactions energy: -829.073
where: short stacking energy: -343.567
Base-Backbone interact. energy: -0.407
local terms energy: -414.901268
where:
bonds (distance) C4'-P energy: -85.529
bonds (distance) P-C4' energy: -71.547
flat angles C4'-P-C4' energy: -80.341
flat angles P-C4'-P energy: -58.605
tors. eta vs tors. theta energy: -118.880
Dist. restrs. and SS energy: 1.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1197.015683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.015683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.316181 (E_RNA)
where:
Base-Base interactions energy: -781.518
where: short stacking energy: -314.837
Base-Backbone interact. energy: -0.149
local terms energy: -416.649396
where:
bonds (distance) C4'-P energy: -72.939
bonds (distance) P-C4' energy: -77.558
flat angles C4'-P-C4' energy: -83.263
flat angles P-C4'-P energy: -64.082
tors. eta vs tors. theta energy: -118.807
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -1144.378684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.378684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.442919 (E_RNA)
where:
Base-Base interactions energy: -782.340
where: short stacking energy: -327.686
Base-Backbone interact. energy: 1.179
local terms energy: -364.281789
where:
bonds (distance) C4'-P energy: -64.662
bonds (distance) P-C4' energy: -78.199
flat angles C4'-P-C4' energy: -75.500
flat angles P-C4'-P energy: -34.355
tors. eta vs tors. theta energy: -111.566
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: 5, replica: 8
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1023.403654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.403654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.658392 (E_RNA)
where:
Base-Base interactions energy: -681.394
where: short stacking energy: -292.329
Base-Backbone interact. energy: -0.046
local terms energy: -360.218973
where:
bonds (distance) C4'-P energy: -68.750
bonds (distance) P-C4' energy: -72.446
flat angles C4'-P-C4' energy: -86.329
flat angles P-C4'-P energy: -35.676
tors. eta vs tors. theta energy: -97.019
Dist. restrs. and SS energy: 18.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -1033.147142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.147142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.059991 (E_RNA)
where:
Base-Base interactions energy: -693.777
where: short stacking energy: -292.270
Base-Backbone interact. energy: -0.272
local terms energy: -348.011497
where:
bonds (distance) C4'-P energy: -62.318
bonds (distance) P-C4' energy: -55.526
flat angles C4'-P-C4' energy: -71.969
flat angles P-C4'-P energy: -58.315
tors. eta vs tors. theta energy: -99.883
Dist. restrs. and SS energy: 8.913 (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: 4
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -966.092964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.092964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.467069 (E_RNA)
where:
Base-Base interactions energy: -635.102
where: short stacking energy: -269.678
Base-Backbone interact. energy: 0.643
local terms energy: -333.008368
where:
bonds (distance) C4'-P energy: -66.723
bonds (distance) P-C4' energy: -65.382
flat angles C4'-P-C4' energy: -65.768
flat angles P-C4'-P energy: -49.256
tors. eta vs tors. theta energy: -85.878
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -939.944168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.944168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.877868 (E_RNA)
where:
Base-Base interactions energy: -611.323
where: short stacking energy: -260.822
Base-Backbone interact. energy: 0.236
local terms energy: -329.790182
where:
bonds (distance) C4'-P energy: -49.746
bonds (distance) P-C4' energy: -72.147
flat angles C4'-P-C4' energy: -69.763
flat angles P-C4'-P energy: -52.022
tors. eta vs tors. theta energy: -86.112
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: 9, replica: 3
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -835.290848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.290848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.028506 (E_RNA)
where:
Base-Base interactions energy: -555.853
where: short stacking energy: -214.234
Base-Backbone interact. energy: 1.332
local terms energy: -288.507617
where:
bonds (distance) C4'-P energy: -52.880
bonds (distance) P-C4' energy: -64.976
flat angles C4'-P-C4' energy: -70.801
flat angles P-C4'-P energy: -37.352
tors. eta vs tors. theta energy: -62.498
Dist. restrs. and SS energy: 7.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -809.917975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.917975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.258738 (E_RNA)
where:
Base-Base interactions energy: -533.386
where: short stacking energy: -221.432
Base-Backbone interact. energy: -2.466
local terms energy: -285.407328
where:
bonds (distance) C4'-P energy: -46.799
bonds (distance) P-C4' energy: -65.470
flat angles C4'-P-C4' energy: -65.110
flat angles P-C4'-P energy: -44.046
tors. eta vs tors. theta energy: -63.982
Dist. restrs. and SS energy: 11.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1296.231297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.231297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.387896 (E_RNA)
where:
Base-Base interactions energy: -868.769
where: short stacking energy: -350.071
Base-Backbone interact. energy: -1.787
local terms energy: -428.831789
where:
bonds (distance) C4'-P energy: -86.998
bonds (distance) P-C4' energy: -73.633
flat angles C4'-P-C4' energy: -84.449
flat angles P-C4'-P energy: -66.814
tors. eta vs tors. theta energy: -116.937
Dist. restrs. and SS energy: 3.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1248.121548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.121548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.730207 (E_RNA)
where:
Base-Base interactions energy: -817.000
where: short stacking energy: -338.560
Base-Backbone interact. energy: -0.320
local terms energy: -432.410414
where:
bonds (distance) C4'-P energy: -65.872
bonds (distance) P-C4' energy: -86.581
flat angles C4'-P-C4' energy: -85.632
flat angles P-C4'-P energy: -68.852
tors. eta vs tors. theta energy: -125.472
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: 3, replica: 2
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -1229.941691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.941691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.608726 (E_RNA)
where:
Base-Base interactions energy: -809.420
where: short stacking energy: -352.335
Base-Backbone interact. energy: -0.430
local terms energy: -423.758482
where:
bonds (distance) C4'-P energy: -74.407
bonds (distance) P-C4' energy: -72.922
flat angles C4'-P-C4' energy: -81.669
flat angles P-C4'-P energy: -61.987
tors. eta vs tors. theta energy: -132.774
Dist. restrs. and SS energy: 3.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1141.886371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.886371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.337973 (E_RNA)
where:
Base-Base interactions energy: -771.008
where: short stacking energy: -326.934
Base-Backbone interact. energy: 0.634
local terms energy: -372.964037
where:
bonds (distance) C4'-P energy: -57.290
bonds (distance) P-C4' energy: -74.875
flat angles C4'-P-C4' energy: -85.540
flat angles P-C4'-P energy: -49.782
tors. eta vs tors. theta energy: -105.477
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: 5, replica: 8
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1057.279252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.279252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.150806 (E_RNA)
where:
Base-Base interactions energy: -702.753
where: short stacking energy: -286.377
Base-Backbone interact. energy: 0.368
local terms energy: -373.765524
where:
bonds (distance) C4'-P energy: -73.425
bonds (distance) P-C4' energy: -62.170
flat angles C4'-P-C4' energy: -80.624
flat angles P-C4'-P energy: -55.499
tors. eta vs tors. theta energy: -102.048
Dist. restrs. and SS energy: 18.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -1025.702347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.702347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.245307 (E_RNA)
where:
Base-Base interactions energy: -652.962
where: short stacking energy: -278.080
Base-Backbone interact. energy: -0.540
local terms energy: -378.742827
where:
bonds (distance) C4'-P energy: -73.854
bonds (distance) P-C4' energy: -67.168
flat angles C4'-P-C4' energy: -77.858
flat angles P-C4'-P energy: -61.691
tors. eta vs tors. theta energy: -98.173
Dist. restrs. and SS energy: 6.543 (S_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: 276
Temperature: 1.200000
Total energy: -981.980656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.980656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.035257 (E_RNA)
where:
Base-Base interactions energy: -639.156
where: short stacking energy: -266.840
Base-Backbone interact. energy: -0.367
local terms energy: -343.511444
where:
bonds (distance) C4'-P energy: -68.835
bonds (distance) P-C4' energy: -63.168
flat angles C4'-P-C4' energy: -71.990
flat angles P-C4'-P energy: -52.715
tors. eta vs tors. theta energy: -86.803
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: 8, replica: 6
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -935.169794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.169794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.075470 (E_RNA)
where:
Base-Base interactions energy: -591.535
where: short stacking energy: -249.692
Base-Backbone interact. energy: -0.497
local terms energy: -345.042828
where:
bonds (distance) C4'-P energy: -74.192
bonds (distance) P-C4' energy: -64.357
flat angles C4'-P-C4' energy: -74.866
flat angles P-C4'-P energy: -48.391
tors. eta vs tors. theta energy: -83.237
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -847.166801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.166801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.852254 (E_RNA)
where:
Base-Base interactions energy: -551.223
where: short stacking energy: -217.359
Base-Backbone interact. energy: 0.359
local terms energy: -300.988805
where:
bonds (distance) C4'-P energy: -71.719
bonds (distance) P-C4' energy: -58.534
flat angles C4'-P-C4' energy: -64.430
flat angles P-C4'-P energy: -35.500
tors. eta vs tors. theta energy: -70.806
Dist. restrs. and SS energy: 4.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -807.493881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.493881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.227379 (E_RNA)
where:
Base-Base interactions energy: -527.402
where: short stacking energy: -202.731
Base-Backbone interact. energy: 0.030
local terms energy: -292.855228
where:
bonds (distance) C4'-P energy: -63.345
bonds (distance) P-C4' energy: -58.782
flat angles C4'-P-C4' energy: -76.073
flat angles P-C4'-P energy: -42.964
tors. eta vs tors. theta energy: -51.690
Dist. restrs. and SS energy: 12.733 (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: 9
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1313.127666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.127666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.807812 (E_RNA)
where:
Base-Base interactions energy: -901.154
where: short stacking energy: -381.892
Base-Backbone interact. energy: -1.037
local terms energy: -412.617303
where:
bonds (distance) C4'-P energy: -69.073
bonds (distance) P-C4' energy: -69.619
flat angles C4'-P-C4' energy: -91.736
flat angles P-C4'-P energy: -58.287
tors. eta vs tors. theta energy: -123.902
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: 2, replica: 5
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1255.680861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.680861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.393598 (E_RNA)
where:
Base-Base interactions energy: -844.108
where: short stacking energy: -332.832
Base-Backbone interact. energy: -0.541
local terms energy: -413.743964
where:
bonds (distance) C4'-P energy: -81.887
bonds (distance) P-C4' energy: -78.820
flat angles C4'-P-C4' energy: -80.966
flat angles P-C4'-P energy: -60.026
tors. eta vs tors. theta energy: -112.045
Dist. restrs. and SS energy: 2.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1217.195916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.195916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.753078 (E_RNA)
where:
Base-Base interactions energy: -806.002
where: short stacking energy: -345.985
Base-Backbone interact. energy: -0.277
local terms energy: -412.474990
where:
bonds (distance) C4'-P energy: -73.148
bonds (distance) P-C4' energy: -58.535
flat angles C4'-P-C4' energy: -92.382
flat angles P-C4'-P energy: -66.787
tors. eta vs tors. theta energy: -121.622
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1162.927086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.927086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.004124 (E_RNA)
where:
Base-Base interactions energy: -767.623
where: short stacking energy: -322.698
Base-Backbone interact. energy: 1.202
local terms energy: -398.583220
where:
bonds (distance) C4'-P energy: -76.200
bonds (distance) P-C4' energy: -77.759
flat angles C4'-P-C4' energy: -77.897
flat angles P-C4'-P energy: -61.332
tors. eta vs tors. theta energy: -105.396
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -1077.628102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.628102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.277011 (E_RNA)
where:
Base-Base interactions energy: -729.313
where: short stacking energy: -287.607
Base-Backbone interact. energy: -0.175
local terms energy: -367.789112
where:
bonds (distance) C4'-P energy: -64.507
bonds (distance) P-C4' energy: -70.513
flat angles C4'-P-C4' energy: -84.054
flat angles P-C4'-P energy: -52.289
tors. eta vs tors. theta energy: -96.427
Dist. restrs. and SS energy: 19.649 (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: 7
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -1025.641096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.641096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.936164 (E_RNA)
where:
Base-Base interactions energy: -673.209
where: short stacking energy: -281.091
Base-Backbone interact. energy: -1.871
local terms energy: -359.856358
where:
bonds (distance) C4'-P energy: -65.786
bonds (distance) P-C4' energy: -66.976
flat angles C4'-P-C4' energy: -84.976
flat angles P-C4'-P energy: -50.151
tors. eta vs tors. theta energy: -91.967
Dist. restrs. and SS energy: 9.295 (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: 4
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -1024.764614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.764614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.356211 (E_RNA)
where:
Base-Base interactions energy: -684.159
where: short stacking energy: -266.260
Base-Backbone interact. energy: -1.736
local terms energy: -340.461226
where:
bonds (distance) C4'-P energy: -58.413
bonds (distance) P-C4' energy: -66.027
flat angles C4'-P-C4' energy: -71.642
flat angles P-C4'-P energy: -48.290
tors. eta vs tors. theta energy: -96.089
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -911.433084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.433084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.202022 (E_RNA)
where:
Base-Base interactions energy: -600.211
where: short stacking energy: -247.653
Base-Backbone interact. energy: 0.214
local terms energy: -312.204325
where:
bonds (distance) C4'-P energy: -54.518
bonds (distance) P-C4' energy: -63.169
flat angles C4'-P-C4' energy: -73.245
flat angles P-C4'-P energy: -44.008
tors. eta vs tors. theta energy: -77.264
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -839.978081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.978081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.180351 (E_RNA)
where:
Base-Base interactions energy: -534.146
where: short stacking energy: -228.484
Base-Backbone interact. energy: 2.573
local terms energy: -315.607436
where:
bonds (distance) C4'-P energy: -62.141
bonds (distance) P-C4' energy: -65.708
flat angles C4'-P-C4' energy: -66.946
flat angles P-C4'-P energy: -53.489
tors. eta vs tors. theta energy: -67.324
Dist. restrs. and SS energy: 7.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -784.245965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.245965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.198125 (E_RNA)
where:
Base-Base interactions energy: -503.014
where: short stacking energy: -205.308
Base-Backbone interact. energy: 2.834
local terms energy: -290.017699
where:
bonds (distance) C4'-P energy: -60.478
bonds (distance) P-C4' energy: -65.874
flat angles C4'-P-C4' energy: -50.944
flat angles P-C4'-P energy: -48.774
tors. eta vs tors. theta energy: -63.948
Dist. restrs. and SS energy: 5.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1294.886231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.886231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.333132 (E_RNA)
where:
Base-Base interactions energy: -852.202
where: short stacking energy: -358.017
Base-Backbone interact. energy: -0.326
local terms energy: -444.804920
where:
bonds (distance) C4'-P energy: -86.305
bonds (distance) P-C4' energy: -82.654
flat angles C4'-P-C4' energy: -94.157
flat angles P-C4'-P energy: -59.954
tors. eta vs tors. theta energy: -121.736
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1238.363206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.363206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.783283 (E_RNA)
where:
Base-Base interactions energy: -817.237
where: short stacking energy: -347.199
Base-Backbone interact. energy: 3.849
local terms energy: -426.395647
where:
bonds (distance) C4'-P energy: -73.957
bonds (distance) P-C4' energy: -84.655
flat angles C4'-P-C4' energy: -93.350
flat angles P-C4'-P energy: -57.086
tors. eta vs tors. theta energy: -117.348
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: 3, replica: 2
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1204.631765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.631765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.448406 (E_RNA)
where:
Base-Base interactions energy: -801.424
where: short stacking energy: -347.799
Base-Backbone interact. energy: -1.212
local terms energy: -403.812447
where:
bonds (distance) C4'-P energy: -73.518
bonds (distance) P-C4' energy: -78.432
flat angles C4'-P-C4' energy: -87.583
flat angles P-C4'-P energy: -49.251
tors. eta vs tors. theta energy: -115.028
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1153.803398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.803398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.054743 (E_RNA)
where:
Base-Base interactions energy: -760.593
where: short stacking energy: -319.232
Base-Backbone interact. energy: 1.574
local terms energy: -398.036113
where:
bonds (distance) C4'-P energy: -72.127
bonds (distance) P-C4' energy: -67.840
flat angles C4'-P-C4' energy: -87.343
flat angles P-C4'-P energy: -62.004
tors. eta vs tors. theta energy: -108.721
Dist. restrs. and SS energy: 3.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -1087.128667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.128667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.864264 (E_RNA)
where:
Base-Base interactions energy: -713.973
where: short stacking energy: -305.722
Base-Backbone interact. energy: 0.748
local terms energy: -382.640108
where:
bonds (distance) C4'-P energy: -68.661
bonds (distance) P-C4' energy: -63.572
flat angles C4'-P-C4' energy: -84.365
flat angles P-C4'-P energy: -55.454
tors. eta vs tors. theta energy: -110.588
Dist. restrs. and SS energy: 8.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -993.221128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.221128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.687441 (E_RNA)
where:
Base-Base interactions energy: -680.252
where: short stacking energy: -281.592
Base-Backbone interact. energy: 0.450
local terms energy: -330.885507
where:
bonds (distance) C4'-P energy: -60.093
bonds (distance) P-C4' energy: -59.869
flat angles C4'-P-C4' energy: -76.026
flat angles P-C4'-P energy: -42.129
tors. eta vs tors. theta energy: -92.769
Dist. restrs. and SS energy: 17.466 (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: 4
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -1052.541912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.541912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.319730 (E_RNA)
where:
Base-Base interactions energy: -716.523
where: short stacking energy: -292.072
Base-Backbone interact. energy: -1.402
local terms energy: -336.394962
where:
bonds (distance) C4'-P energy: -53.352
bonds (distance) P-C4' energy: -71.438
flat angles C4'-P-C4' energy: -63.041
flat angles P-C4'-P energy: -57.766
tors. eta vs tors. theta energy: -90.798
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -906.512684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.512684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.882636 (E_RNA)
where:
Base-Base interactions energy: -587.358
where: short stacking energy: -243.116
Base-Backbone interact. energy: 0.377
local terms energy: -323.900950
where:
bonds (distance) C4'-P energy: -54.280
bonds (distance) P-C4' energy: -75.025
flat angles C4'-P-C4' energy: -73.993
flat angles P-C4'-P energy: -45.566
tors. eta vs tors. theta energy: -75.037
Dist. restrs. and SS energy: 4.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -825.225125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.225125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.343831 (E_RNA)
where:
Base-Base interactions energy: -548.217
where: short stacking energy: -214.308
Base-Backbone interact. energy: -0.276
local terms energy: -285.850360
where:
bonds (distance) C4'-P energy: -39.939
bonds (distance) P-C4' energy: -62.778
flat angles C4'-P-C4' energy: -79.536
flat angles P-C4'-P energy: -39.470
tors. eta vs tors. theta energy: -64.127
Dist. restrs. and SS energy: 9.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -779.052908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.052908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.985556 (E_RNA)
where:
Base-Base interactions energy: -512.696
where: short stacking energy: -211.082
Base-Backbone interact. energy: -1.390
local terms energy: -269.899895
where:
bonds (distance) C4'-P energy: -45.593
bonds (distance) P-C4' energy: -58.989
flat angles C4'-P-C4' energy: -66.122
flat angles P-C4'-P energy: -36.905
tors. eta vs tors. theta energy: -62.291
Dist. restrs. and SS energy: 4.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1291.020682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.020682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.500284 (E_RNA)
where:
Base-Base interactions energy: -858.022
where: short stacking energy: -353.918
Base-Backbone interact. energy: -0.407
local terms energy: -435.071994
where:
bonds (distance) C4'-P energy: -83.584
bonds (distance) P-C4' energy: -88.375
flat angles C4'-P-C4' energy: -85.038
flat angles P-C4'-P energy: -63.678
tors. eta vs tors. theta energy: -114.397
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: 2, replica: 2
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1261.675323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.675323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.933695 (E_RNA)
where:
Base-Base interactions energy: -811.594
where: short stacking energy: -337.187
Base-Backbone interact. energy: 0.862
local terms energy: -451.201940
where:
bonds (distance) C4'-P energy: -84.614
bonds (distance) P-C4' energy: -90.513
flat angles C4'-P-C4' energy: -93.328
flat angles P-C4'-P energy: -67.645
tors. eta vs tors. theta energy: -115.102
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1207.577482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.577482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.647065 (E_RNA)
where:
Base-Base interactions energy: -789.725
where: short stacking energy: -346.417
Base-Backbone interact. energy: -0.452
local terms energy: -418.469650
where:
bonds (distance) C4'-P energy: -78.336
bonds (distance) P-C4' energy: -77.955
flat angles C4'-P-C4' energy: -83.460
flat angles P-C4'-P energy: -57.950
tors. eta vs tors. theta energy: -120.768
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: 4, replica: 7
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1105.488597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.488597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.619853 (E_RNA)
where:
Base-Base interactions energy: -729.717
where: short stacking energy: -316.381
Base-Backbone interact. energy: -0.799
local terms energy: -380.103931
where:
bonds (distance) C4'-P energy: -64.967
bonds (distance) P-C4' energy: -81.595
flat angles C4'-P-C4' energy: -79.528
flat angles P-C4'-P energy: -50.739
tors. eta vs tors. theta energy: -103.275
Dist. restrs. and SS energy: 5.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1098.337985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.337985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.252876 (E_RNA)
where:
Base-Base interactions energy: -726.093
where: short stacking energy: -324.144
Base-Backbone interact. energy: 0.268
local terms energy: -373.427928
where:
bonds (distance) C4'-P energy: -60.161
bonds (distance) P-C4' energy: -69.856
flat angles C4'-P-C4' energy: -88.031
flat angles P-C4'-P energy: -43.517
tors. eta vs tors. theta energy: -111.863
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: 6, replica: 4
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -1029.322833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.322833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.326456 (E_RNA)
where:
Base-Base interactions energy: -671.008
where: short stacking energy: -274.785
Base-Backbone interact. energy: 0.970
local terms energy: -360.288590
where:
bonds (distance) C4'-P energy: -72.147
bonds (distance) P-C4' energy: -71.300
flat angles C4'-P-C4' energy: -68.387
flat angles P-C4'-P energy: -55.724
tors. eta vs tors. theta energy: -92.731
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -962.406128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.406128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.835180 (E_RNA)
where:
Base-Base interactions energy: -623.983
where: short stacking energy: -255.402
Base-Backbone interact. energy: -0.883
local terms energy: -358.969578
where:
bonds (distance) C4'-P energy: -65.039
bonds (distance) P-C4' energy: -70.640
flat angles C4'-P-C4' energy: -82.980
flat angles P-C4'-P energy: -47.542
tors. eta vs tors. theta energy: -92.768
Dist. restrs. and SS energy: 21.429 (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: 6
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -927.467480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.467480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.158429 (E_RNA)
where:
Base-Base interactions energy: -617.242
where: short stacking energy: -274.051
Base-Backbone interact. energy: -1.104
local terms energy: -318.812714
where:
bonds (distance) C4'-P energy: -70.603
bonds (distance) P-C4' energy: -41.360
flat angles C4'-P-C4' energy: -67.113
flat angles P-C4'-P energy: -51.745
tors. eta vs tors. theta energy: -87.992
Dist. restrs. and SS energy: 9.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -835.100078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.100078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.236915 (E_RNA)
where:
Base-Base interactions energy: -542.599
where: short stacking energy: -231.685
Base-Backbone interact. energy: -1.548
local terms energy: -296.089746
where:
bonds (distance) C4'-P energy: -58.602
bonds (distance) P-C4' energy: -57.980
flat angles C4'-P-C4' energy: -78.235
flat angles P-C4'-P energy: -36.339
tors. eta vs tors. theta energy: -64.932
Dist. restrs. and SS energy: 5.137 (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: 10
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -771.087295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.087295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.427523 (E_RNA)
where:
Base-Base interactions energy: -484.714
where: short stacking energy: -188.797
Base-Backbone interact. energy: 3.877
local terms energy: -307.591081
where:
bonds (distance) C4'-P energy: -62.661
bonds (distance) P-C4' energy: -71.420
flat angles C4'-P-C4' energy: -80.654
flat angles P-C4'-P energy: -40.801
tors. eta vs tors. theta energy: -52.055
Dist. restrs. and SS energy: 17.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1318.153368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.153368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.946305 (E_RNA)
where:
Base-Base interactions energy: -895.059
where: short stacking energy: -366.254
Base-Backbone interact. energy: -1.092
local terms energy: -423.794604
where:
bonds (distance) C4'-P energy: -80.191
bonds (distance) P-C4' energy: -77.161
flat angles C4'-P-C4' energy: -87.764
flat angles P-C4'-P energy: -56.683
tors. eta vs tors. theta energy: -121.996
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: 2, replica: 2
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1236.140714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.140714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.321216 (E_RNA)
where:
Base-Base interactions energy: -833.797
where: short stacking energy: -370.977
Base-Backbone interact. energy: 0.935
local terms energy: -404.459608
where:
bonds (distance) C4'-P energy: -71.262
bonds (distance) P-C4' energy: -61.253
flat angles C4'-P-C4' energy: -90.303
flat angles P-C4'-P energy: -62.393
tors. eta vs tors. theta energy: -119.249
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: 3, replica: 5
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1228.948524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.948524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.879027 (E_RNA)
where:
Base-Base interactions energy: -822.737
where: short stacking energy: -331.454
Base-Backbone interact. energy: -0.418
local terms energy: -407.723329
where:
bonds (distance) C4'-P energy: -75.930
bonds (distance) P-C4' energy: -66.507
flat angles C4'-P-C4' energy: -85.420
flat angles P-C4'-P energy: -60.048
tors. eta vs tors. theta energy: -119.818
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: 4, replica: 7
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1096.534085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.534085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.435234 (E_RNA)
where:
Base-Base interactions energy: -713.365
where: short stacking energy: -302.603
Base-Backbone interact. energy: 2.305
local terms energy: -396.374555
where:
bonds (distance) C4'-P energy: -64.699
bonds (distance) P-C4' energy: -91.715
flat angles C4'-P-C4' energy: -86.674
flat angles P-C4'-P energy: -53.551
tors. eta vs tors. theta energy: -99.735
Dist. restrs. and SS energy: 10.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1068.410441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.410441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.813071 (E_RNA)
where:
Base-Base interactions energy: -719.025
where: short stacking energy: -277.759
Base-Backbone interact. energy: -1.621
local terms energy: -349.166645
where:
bonds (distance) C4'-P energy: -61.345
bonds (distance) P-C4' energy: -63.909
flat angles C4'-P-C4' energy: -85.547
flat angles P-C4'-P energy: -50.029
tors. eta vs tors. theta energy: -88.337
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -1069.282176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.282176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.500970 (E_RNA)
where:
Base-Base interactions energy: -690.709
where: short stacking energy: -290.374
Base-Backbone interact. energy: -0.750
local terms energy: -379.041715
where:
bonds (distance) C4'-P energy: -70.287
bonds (distance) P-C4' energy: -73.501
flat angles C4'-P-C4' energy: -77.988
flat angles P-C4'-P energy: -48.257
tors. eta vs tors. theta energy: -109.009
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -936.308342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.308342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.378203 (E_RNA)
where:
Base-Base interactions energy: -635.227
where: short stacking energy: -247.957
Base-Backbone interact. energy: -1.392
local terms energy: -321.759275
where:
bonds (distance) C4'-P energy: -61.763
bonds (distance) P-C4' energy: -58.801
flat angles C4'-P-C4' energy: -74.115
flat angles P-C4'-P energy: -52.231
tors. eta vs tors. theta energy: -74.849
Dist. restrs. and SS energy: 22.070 (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: 6
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -933.600299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.600299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.635809 (E_RNA)
where:
Base-Base interactions energy: -616.616
where: short stacking energy: -237.193
Base-Backbone interact. energy: -0.239
local terms energy: -317.780655
where:
bonds (distance) C4'-P energy: -68.458
bonds (distance) P-C4' energy: -57.492
flat angles C4'-P-C4' energy: -67.827
flat angles P-C4'-P energy: -47.973
tors. eta vs tors. theta energy: -76.032
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: 9, replica: 3
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -825.318803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.318803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.306054 (E_RNA)
where:
Base-Base interactions energy: -532.185
where: short stacking energy: -222.196
Base-Backbone interact. energy: -0.082
local terms energy: -304.039889
where:
bonds (distance) C4'-P energy: -60.499
bonds (distance) P-C4' energy: -65.200
flat angles C4'-P-C4' energy: -60.268
flat angles P-C4'-P energy: -55.835
tors. eta vs tors. theta energy: -62.238
Dist. restrs. and SS energy: 10.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -778.052458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.052458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.012637 (E_RNA)
where:
Base-Base interactions energy: -515.581
where: short stacking energy: -199.766
Base-Backbone interact. energy: -2.221
local terms energy: -267.210183
where:
bonds (distance) C4'-P energy: -59.986
bonds (distance) P-C4' energy: -66.527
flat angles C4'-P-C4' energy: -56.427
flat angles P-C4'-P energy: -32.098
tors. eta vs tors. theta energy: -52.173
Dist. restrs. and SS energy: 6.960 (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: 281
Temperature: 0.900000
Total energy: -1296.786527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.786527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.522130 (E_RNA)
where:
Base-Base interactions energy: -874.453
where: short stacking energy: -365.101
Base-Backbone interact. energy: -1.598
local terms energy: -422.470495
where:
bonds (distance) C4'-P energy: -83.919
bonds (distance) P-C4' energy: -82.981
flat angles C4'-P-C4' energy: -83.115
flat angles P-C4'-P energy: -60.600
tors. eta vs tors. theta energy: -111.854
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: 2, replica: 5
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1256.956423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.956423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.740213 (E_RNA)
where:
Base-Base interactions energy: -819.978
where: short stacking energy: -345.146
Base-Backbone interact. energy: 0.123
local terms energy: -438.884978
where:
bonds (distance) C4'-P energy: -82.667
bonds (distance) P-C4' energy: -87.276
flat angles C4'-P-C4' energy: -87.530
flat angles P-C4'-P energy: -62.522
tors. eta vs tors. theta energy: -118.889
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1220.623064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.623064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.223051 (E_RNA)
where:
Base-Base interactions energy: -796.916
where: short stacking energy: -338.079
Base-Backbone interact. energy: -0.548
local terms energy: -423.759375
where:
bonds (distance) C4'-P energy: -69.538
bonds (distance) P-C4' energy: -92.090
flat angles C4'-P-C4' energy: -88.738
flat angles P-C4'-P energy: -61.516
tors. eta vs tors. theta energy: -111.876
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1105.025248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.025248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.275258 (E_RNA)
where:
Base-Base interactions energy: -718.822
where: short stacking energy: -289.493
Base-Backbone interact. energy: -2.055
local terms energy: -385.398194
where:
bonds (distance) C4'-P energy: -72.051
bonds (distance) P-C4' energy: -80.775
flat angles C4'-P-C4' energy: -80.073
flat angles P-C4'-P energy: -55.647
tors. eta vs tors. theta energy: -96.851
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: 5, replica: 7
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1075.745687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.745687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.895738 (E_RNA)
where:
Base-Base interactions energy: -705.594
where: short stacking energy: -286.112
Base-Backbone interact. energy: -0.735
local terms energy: -377.566763
where:
bonds (distance) C4'-P energy: -75.986
bonds (distance) P-C4' energy: -73.227
flat angles C4'-P-C4' energy: -88.424
flat angles P-C4'-P energy: -43.809
tors. eta vs tors. theta energy: -96.121
Dist. restrs. and SS energy: 8.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -1039.486589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.486589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.196902 (E_RNA)
where:
Base-Base interactions energy: -666.920
where: short stacking energy: -273.207
Base-Backbone interact. energy: -1.000
local terms energy: -373.277367
where:
bonds (distance) C4'-P energy: -75.703
bonds (distance) P-C4' energy: -77.520
flat angles C4'-P-C4' energy: -69.876
flat angles P-C4'-P energy: -49.053
tors. eta vs tors. theta energy: -101.125
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -959.860485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.860485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.303051 (E_RNA)
where:
Base-Base interactions energy: -647.601
where: short stacking energy: -275.526
Base-Backbone interact. energy: 0.242
local terms energy: -332.943798
where:
bonds (distance) C4'-P energy: -67.596
bonds (distance) P-C4' energy: -62.169
flat angles C4'-P-C4' energy: -64.238
flat angles P-C4'-P energy: -52.115
tors. eta vs tors. theta energy: -86.825
Dist. restrs. and SS energy: 20.443 (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: 6
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -905.623529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.623529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.297538 (E_RNA)
where:
Base-Base interactions energy: -583.442
where: short stacking energy: -235.911
Base-Backbone interact. energy: -1.348
local terms energy: -323.507322
where:
bonds (distance) C4'-P energy: -67.507
bonds (distance) P-C4' energy: -55.938
flat angles C4'-P-C4' energy: -76.340
flat angles P-C4'-P energy: -49.020
tors. eta vs tors. theta energy: -74.702
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -863.107451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.107451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.868439 (E_RNA)
where:
Base-Base interactions energy: -576.773
where: short stacking energy: -248.269
Base-Backbone interact. energy: -0.495
local terms energy: -290.600344
where:
bonds (distance) C4'-P energy: -58.458
bonds (distance) P-C4' energy: -52.751
flat angles C4'-P-C4' energy: -67.232
flat angles P-C4'-P energy: -32.765
tors. eta vs tors. theta energy: -79.395
Dist. restrs. and SS energy: 4.761 (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: 10
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -802.328201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.328201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.419427 (E_RNA)
where:
Base-Base interactions energy: -523.755
where: short stacking energy: -218.624
Base-Backbone interact. energy: -0.367
local terms energy: -288.297133
where:
bonds (distance) C4'-P energy: -60.173
bonds (distance) P-C4' energy: -53.765
flat angles C4'-P-C4' energy: -65.548
flat angles P-C4'-P energy: -44.068
tors. eta vs tors. theta energy: -64.743
Dist. restrs. and SS energy: 10.091 (S_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: -1309.869162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.869162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.836835 (E_RNA)
where:
Base-Base interactions energy: -884.372
where: short stacking energy: -375.516
Base-Backbone interact. energy: 3.373
local terms energy: -430.838470
where:
bonds (distance) C4'-P energy: -84.862
bonds (distance) P-C4' energy: -86.119
flat angles C4'-P-C4' energy: -84.663
flat angles P-C4'-P energy: -50.744
tors. eta vs tors. theta energy: -124.451
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1236.295386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.295386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.959823 (E_RNA)
where:
Base-Base interactions energy: -834.184
where: short stacking energy: -374.115
Base-Backbone interact. energy: 0.047
local terms energy: -403.822623
where:
bonds (distance) C4'-P energy: -74.659
bonds (distance) P-C4' energy: -81.743
flat angles C4'-P-C4' energy: -87.580
flat angles P-C4'-P energy: -38.560
tors. eta vs tors. theta energy: -121.280
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1203.425490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.425490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.739431 (E_RNA)
where:
Base-Base interactions energy: -779.548
where: short stacking energy: -333.705
Base-Backbone interact. energy: -1.052
local terms energy: -426.138829
where:
bonds (distance) C4'-P energy: -73.367
bonds (distance) P-C4' energy: -83.328
flat angles C4'-P-C4' energy: -88.339
flat angles P-C4'-P energy: -65.725
tors. eta vs tors. theta energy: -115.381
Dist. restrs. and SS energy: 3.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1132.439944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.439944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.974218 (E_RNA)
where:
Base-Base interactions energy: -743.022
where: short stacking energy: -331.580
Base-Backbone interact. energy: -2.540
local terms energy: -388.412302
where:
bonds (distance) C4'-P energy: -72.416
bonds (distance) P-C4' energy: -70.315
flat angles C4'-P-C4' energy: -83.536
flat angles P-C4'-P energy: -55.146
tors. eta vs tors. theta energy: -107.000
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1094.177001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.177001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.368288 (E_RNA)
where:
Base-Base interactions energy: -723.397
where: short stacking energy: -317.470
Base-Backbone interact. energy: -1.013
local terms energy: -377.958242
where:
bonds (distance) C4'-P energy: -71.059
bonds (distance) P-C4' energy: -79.779
flat angles C4'-P-C4' energy: -78.017
flat angles P-C4'-P energy: -47.056
tors. eta vs tors. theta energy: -102.048
Dist. restrs. and SS energy: 8.191 (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: 1
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -1045.389512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.389512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.790250 (E_RNA)
where:
Base-Base interactions energy: -690.207
where: short stacking energy: -293.642
Base-Backbone interact. energy: -1.535
local terms energy: -355.048053
where:
bonds (distance) C4'-P energy: -71.197
bonds (distance) P-C4' energy: -65.945
flat angles C4'-P-C4' energy: -76.782
flat angles P-C4'-P energy: -52.331
tors. eta vs tors. theta energy: -88.792
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: 7, replica: 8
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -940.298250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.298250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.679214 (E_RNA)
where:
Base-Base interactions energy: -640.923
where: short stacking energy: -248.103
Base-Backbone interact. energy: -1.294
local terms energy: -317.462803
where:
bonds (distance) C4'-P energy: -48.078
bonds (distance) P-C4' energy: -62.561
flat angles C4'-P-C4' energy: -75.677
flat angles P-C4'-P energy: -41.902
tors. eta vs tors. theta energy: -89.244
Dist. restrs. and SS energy: 19.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -911.288467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.288467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.743082 (E_RNA)
where:
Base-Base interactions energy: -602.688
where: short stacking energy: -257.737
Base-Backbone interact. energy: 0.286
local terms energy: -314.340608
where:
bonds (distance) C4'-P energy: -75.417
bonds (distance) P-C4' energy: -49.780
flat angles C4'-P-C4' energy: -63.756
flat angles P-C4'-P energy: -40.370
tors. eta vs tors. theta energy: -85.018
Dist. restrs. and SS energy: 5.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -878.069932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.069932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.356739 (E_RNA)
where:
Base-Base interactions energy: -573.599
where: short stacking energy: -229.023
Base-Backbone interact. energy: -1.663
local terms energy: -310.094885
where:
bonds (distance) C4'-P energy: -67.499
bonds (distance) P-C4' energy: -58.513
flat angles C4'-P-C4' energy: -69.534
flat angles P-C4'-P energy: -44.021
tors. eta vs tors. theta energy: -70.528
Dist. restrs. and SS energy: 7.287 (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: 10
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -796.931311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.931311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.792951 (E_RNA)
where:
Base-Base interactions energy: -502.317
where: short stacking energy: -220.578
Base-Backbone interact. energy: -2.529
local terms energy: -297.947584
where:
bonds (distance) C4'-P energy: -61.308
bonds (distance) P-C4' energy: -65.936
flat angles C4'-P-C4' energy: -61.174
flat angles P-C4'-P energy: -41.184
tors. eta vs tors. theta energy: -68.346
Dist. restrs. and SS energy: 5.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1323.051196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.051196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.358551 (E_RNA)
where:
Base-Base interactions energy: -889.787
where: short stacking energy: -387.191
Base-Backbone interact. energy: -1.122
local terms energy: -433.448755
where:
bonds (distance) C4'-P energy: -85.043
bonds (distance) P-C4' energy: -81.289
flat angles C4'-P-C4' energy: -86.434
flat angles P-C4'-P energy: -57.321
tors. eta vs tors. theta energy: -123.362
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1237.323336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.323336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.669850 (E_RNA)
where:
Base-Base interactions energy: -819.190
where: short stacking energy: -347.449
Base-Backbone interact. energy: -1.229
local terms energy: -418.251190
where:
bonds (distance) C4'-P energy: -71.874
bonds (distance) P-C4' energy: -91.632
flat angles C4'-P-C4' energy: -76.537
flat angles P-C4'-P energy: -53.865
tors. eta vs tors. theta energy: -124.343
Dist. restrs. and SS energy: 1.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1228.175473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.175473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.785902 (E_RNA)
where:
Base-Base interactions energy: -822.231
where: short stacking energy: -352.461
Base-Backbone interact. energy: -0.101
local terms energy: -407.453836
where:
bonds (distance) C4'-P energy: -67.579
bonds (distance) P-C4' energy: -72.595
flat angles C4'-P-C4' energy: -82.296
flat angles P-C4'-P energy: -58.242
tors. eta vs tors. theta energy: -126.742
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1098.269594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.269594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.757745 (E_RNA)
where:
Base-Base interactions energy: -703.641
where: short stacking energy: -308.631
Base-Backbone interact. energy: -0.814
local terms energy: -394.303216
where:
bonds (distance) C4'-P energy: -77.262
bonds (distance) P-C4' energy: -74.525
flat angles C4'-P-C4' energy: -79.418
flat angles P-C4'-P energy: -53.343
tors. eta vs tors. theta energy: -109.756
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: 7
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -1095.500720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.500720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.427801 (E_RNA)
where:
Base-Base interactions energy: -716.236
where: short stacking energy: -302.711
Base-Backbone interact. energy: 0.906
local terms energy: -388.098322
where:
bonds (distance) C4'-P energy: -67.198
bonds (distance) P-C4' energy: -79.267
flat angles C4'-P-C4' energy: -77.218
flat angles P-C4'-P energy: -62.059
tors. eta vs tors. theta energy: -102.356
Dist. restrs. and SS energy: 7.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -1018.214538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.214538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.756281 (E_RNA)
where:
Base-Base interactions energy: -653.322
where: short stacking energy: -266.394
Base-Backbone interact. energy: -0.186
local terms energy: -367.248051
where:
bonds (distance) C4'-P energy: -77.610
bonds (distance) P-C4' energy: -79.068
flat angles C4'-P-C4' energy: -82.769
flat angles P-C4'-P energy: -42.990
tors. eta vs tors. theta energy: -84.811
Dist. restrs. and SS energy: 2.542 (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: 8
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -952.469059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.469059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.430684 (E_RNA)
where:
Base-Base interactions energy: -646.362
where: short stacking energy: -259.070
Base-Backbone interact. energy: 0.169
local terms energy: -324.237927
where:
bonds (distance) C4'-P energy: -60.631
bonds (distance) P-C4' energy: -61.096
flat angles C4'-P-C4' energy: -75.594
flat angles P-C4'-P energy: -43.109
tors. eta vs tors. theta energy: -83.806
Dist. restrs. and SS energy: 17.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -854.920307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.920307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.704699 (E_RNA)
where:
Base-Base interactions energy: -548.008
where: short stacking energy: -242.156
Base-Backbone interact. energy: -0.269
local terms energy: -317.427805
where:
bonds (distance) C4'-P energy: -65.691
bonds (distance) P-C4' energy: -66.789
flat angles C4'-P-C4' energy: -67.924
flat angles P-C4'-P energy: -43.370
tors. eta vs tors. theta energy: -73.654
Dist. restrs. and SS energy: 10.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -864.897258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.897258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.205809 (E_RNA)
where:
Base-Base interactions energy: -561.664
where: short stacking energy: -220.544
Base-Backbone interact. energy: 0.199
local terms energy: -309.741313
where:
bonds (distance) C4'-P energy: -70.529
bonds (distance) P-C4' energy: -63.160
flat angles C4'-P-C4' energy: -69.174
flat angles P-C4'-P energy: -36.329
tors. eta vs tors. theta energy: -70.550
Dist. restrs. and SS energy: 6.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -785.702395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.702395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.676503 (E_RNA)
where:
Base-Base interactions energy: -493.072
where: short stacking energy: -196.384
Base-Backbone interact. energy: -0.378
local terms energy: -299.226343
where:
bonds (distance) C4'-P energy: -68.839
bonds (distance) P-C4' energy: -69.593
flat angles C4'-P-C4' energy: -56.230
flat angles P-C4'-P energy: -39.856
tors. eta vs tors. theta energy: -64.708
Dist. restrs. and SS energy: 6.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1323.780282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.780282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.060999 (E_RNA)
where:
Base-Base interactions energy: -884.241
where: short stacking energy: -353.045
Base-Backbone interact. energy: -1.144
local terms energy: -439.676144
where:
bonds (distance) C4'-P energy: -83.936
bonds (distance) P-C4' energy: -78.451
flat angles C4'-P-C4' energy: -94.124
flat angles P-C4'-P energy: -60.501
tors. eta vs tors. theta energy: -122.664
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1242.210098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.210098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.778205 (E_RNA)
where:
Base-Base interactions energy: -820.894
where: short stacking energy: -360.499
Base-Backbone interact. energy: -0.247
local terms energy: -421.636943
where:
bonds (distance) C4'-P energy: -71.130
bonds (distance) P-C4' energy: -73.731
flat angles C4'-P-C4' energy: -91.876
flat angles P-C4'-P energy: -60.061
tors. eta vs tors. theta energy: -124.839
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1227.357676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.357676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.587571 (E_RNA)
where:
Base-Base interactions energy: -789.727
where: short stacking energy: -343.779
Base-Backbone interact. energy: -1.265
local terms energy: -438.595353
where:
bonds (distance) C4'-P energy: -78.678
bonds (distance) P-C4' energy: -83.010
flat angles C4'-P-C4' energy: -88.872
flat angles P-C4'-P energy: -62.977
tors. eta vs tors. theta energy: -125.057
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1135.172570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.172570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.466027 (E_RNA)
where:
Base-Base interactions energy: -746.031
where: short stacking energy: -312.457
Base-Backbone interact. energy: -1.662
local terms energy: -388.773112
where:
bonds (distance) C4'-P energy: -75.777
bonds (distance) P-C4' energy: -68.490
flat angles C4'-P-C4' energy: -83.479
flat angles P-C4'-P energy: -58.490
tors. eta vs tors. theta energy: -102.537
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: 5, replica: 7
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1102.452234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.452234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.977210 (E_RNA)
where:
Base-Base interactions energy: -715.631
where: short stacking energy: -307.620
Base-Backbone interact. energy: 0.419
local terms energy: -392.765463
where:
bonds (distance) C4'-P energy: -81.467
bonds (distance) P-C4' energy: -66.980
flat angles C4'-P-C4' energy: -89.372
flat angles P-C4'-P energy: -41.631
tors. eta vs tors. theta energy: -113.315
Dist. restrs. and SS energy: 5.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -994.571978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.571978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.067010 (E_RNA)
where:
Base-Base interactions energy: -635.918
where: short stacking energy: -261.780
Base-Backbone interact. energy: -1.996
local terms energy: -359.153327
where:
bonds (distance) C4'-P energy: -62.563
bonds (distance) P-C4' energy: -72.119
flat angles C4'-P-C4' energy: -85.963
flat angles P-C4'-P energy: -47.815
tors. eta vs tors. theta energy: -90.694
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -948.955641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.955641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.457316 (E_RNA)
where:
Base-Base interactions energy: -607.895
where: short stacking energy: -259.151
Base-Backbone interact. energy: -0.445
local terms energy: -354.117541
where:
bonds (distance) C4'-P energy: -68.110
bonds (distance) P-C4' energy: -63.514
flat angles C4'-P-C4' energy: -85.482
flat angles P-C4'-P energy: -47.974
tors. eta vs tors. theta energy: -89.038
Dist. restrs. and SS energy: 13.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -920.236295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.236295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.371676 (E_RNA)
where:
Base-Base interactions energy: -605.362
where: short stacking energy: -257.701
Base-Backbone interact. energy: -1.059
local terms energy: -317.950396
where:
bonds (distance) C4'-P energy: -67.822
bonds (distance) P-C4' energy: -58.628
flat angles C4'-P-C4' energy: -64.041
flat angles P-C4'-P energy: -44.199
tors. eta vs tors. theta energy: -83.260
Dist. restrs. and SS energy: 4.135 (S_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: -856.858603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.858603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.676121 (E_RNA)
where:
Base-Base interactions energy: -561.430
where: short stacking energy: -244.812
Base-Backbone interact. energy: -0.164
local terms energy: -303.081264
where:
bonds (distance) C4'-P energy: -34.991
bonds (distance) P-C4' energy: -61.707
flat angles C4'-P-C4' energy: -75.622
flat angles P-C4'-P energy: -56.980
tors. eta vs tors. theta energy: -73.781
Dist. restrs. and SS energy: 7.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -740.203350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.203350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.620899 (E_RNA)
where:
Base-Base interactions energy: -477.588
where: short stacking energy: -194.465
Base-Backbone interact. energy: 2.054
local terms energy: -272.086483
where:
bonds (distance) C4'-P energy: -63.588
bonds (distance) P-C4' energy: -63.091
flat angles C4'-P-C4' energy: -56.931
flat angles P-C4'-P energy: -30.013
tors. eta vs tors. theta energy: -58.464
Dist. restrs. and SS energy: 7.418 (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: 285
Temperature: 0.900000
Total energy: -1271.638096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.638096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.927443 (E_RNA)
where:
Base-Base interactions energy: -866.358
where: short stacking energy: -366.402
Base-Backbone interact. energy: -1.371
local terms energy: -407.198813
where:
bonds (distance) C4'-P energy: -81.209
bonds (distance) P-C4' energy: -69.484
flat angles C4'-P-C4' energy: -88.204
flat angles P-C4'-P energy: -56.855
tors. eta vs tors. theta energy: -111.447
Dist. restrs. and SS energy: 3.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1249.345956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.345956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.998839 (E_RNA)
where:
Base-Base interactions energy: -812.978
where: short stacking energy: -340.948
Base-Backbone interact. energy: -1.452
local terms energy: -436.568691
where:
bonds (distance) C4'-P energy: -80.907
bonds (distance) P-C4' energy: -76.095
flat angles C4'-P-C4' energy: -87.923
flat angles P-C4'-P energy: -65.816
tors. eta vs tors. theta energy: -125.829
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1246.941237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.941237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.722083 (E_RNA)
where:
Base-Base interactions energy: -824.795
where: short stacking energy: -369.789
Base-Backbone interact. energy: -0.557
local terms energy: -423.369975
where:
bonds (distance) C4'-P energy: -68.353
bonds (distance) P-C4' energy: -78.544
flat angles C4'-P-C4' energy: -88.681
flat angles P-C4'-P energy: -59.245
tors. eta vs tors. theta energy: -128.547
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: 4, replica: 4
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1140.714508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.714508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.413210 (E_RNA)
where:
Base-Base interactions energy: -739.030
where: short stacking energy: -300.983
Base-Backbone interact. energy: -2.898
local terms energy: -400.485270
where:
bonds (distance) C4'-P energy: -68.317
bonds (distance) P-C4' energy: -79.159
flat angles C4'-P-C4' energy: -83.012
flat angles P-C4'-P energy: -64.774
tors. eta vs tors. theta energy: -105.223
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1098.623622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.623622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.315182 (E_RNA)
where:
Base-Base interactions energy: -728.369
where: short stacking energy: -299.209
Base-Backbone interact. energy: 0.228
local terms energy: -376.174225
where:
bonds (distance) C4'-P energy: -75.323
bonds (distance) P-C4' energy: -73.236
flat angles C4'-P-C4' energy: -72.924
flat angles P-C4'-P energy: -50.962
tors. eta vs tors. theta energy: -103.729
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -995.407641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.407641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.288107 (E_RNA)
where:
Base-Base interactions energy: -643.759
where: short stacking energy: -259.200
Base-Backbone interact. energy: -1.364
local terms energy: -352.165383
where:
bonds (distance) C4'-P energy: -64.466
bonds (distance) P-C4' energy: -78.090
flat angles C4'-P-C4' energy: -73.290
flat angles P-C4'-P energy: -38.951
tors. eta vs tors. theta energy: -97.369
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -975.192892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.192892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.697383 (E_RNA)
where:
Base-Base interactions energy: -649.076
where: short stacking energy: -278.280
Base-Backbone interact. energy: 1.488
local terms energy: -340.109125
where:
bonds (distance) C4'-P energy: -68.527
bonds (distance) P-C4' energy: -60.945
flat angles C4'-P-C4' energy: -67.977
flat angles P-C4'-P energy: -51.264
tors. eta vs tors. theta energy: -91.396
Dist. restrs. and SS energy: 12.504 (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: 3
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -908.460505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.460505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.831673 (E_RNA)
where:
Base-Base interactions energy: -584.392
where: short stacking energy: -222.361
Base-Backbone interact. energy: -1.448
local terms energy: -329.991673
where:
bonds (distance) C4'-P energy: -68.015
bonds (distance) P-C4' energy: -77.070
flat angles C4'-P-C4' energy: -70.250
flat angles P-C4'-P energy: -50.083
tors. eta vs tors. theta energy: -64.574
Dist. restrs. and SS energy: 7.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -853.883105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.883105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.114344 (E_RNA)
where:
Base-Base interactions energy: -568.618
where: short stacking energy: -230.358
Base-Backbone interact. energy: 2.396
local terms energy: -292.892946
where:
bonds (distance) C4'-P energy: -47.315
bonds (distance) P-C4' energy: -61.278
flat angles C4'-P-C4' energy: -70.455
flat angles P-C4'-P energy: -46.027
tors. eta vs tors. theta energy: -67.819
Dist. restrs. and SS energy: 5.231 (S_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: 285
Temperature: 1.350000
Total energy: -759.193045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.193045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.563202 (E_RNA)
where:
Base-Base interactions energy: -492.132
where: short stacking energy: -212.983
Base-Backbone interact. energy: -1.505
local terms energy: -278.926426
where:
bonds (distance) C4'-P energy: -61.008
bonds (distance) P-C4' energy: -60.033
flat angles C4'-P-C4' energy: -61.280
flat angles P-C4'-P energy: -35.078
tors. eta vs tors. theta energy: -61.529
Dist. restrs. and SS energy: 13.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1303.573850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.573850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.493034 (E_RNA)
where:
Base-Base interactions energy: -880.320
where: short stacking energy: -365.642
Base-Backbone interact. energy: -1.726
local terms energy: -423.447025
where:
bonds (distance) C4'-P energy: -78.816
bonds (distance) P-C4' energy: -70.945
flat angles C4'-P-C4' energy: -94.075
flat angles P-C4'-P energy: -61.765
tors. eta vs tors. theta energy: -117.847
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: 2, replica: 5
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1258.036621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.036621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.381553 (E_RNA)
where:
Base-Base interactions energy: -845.876
where: short stacking energy: -364.220
Base-Backbone interact. energy: -0.183
local terms energy: -413.322198
where:
bonds (distance) C4'-P energy: -72.727
bonds (distance) P-C4' energy: -76.816
flat angles C4'-P-C4' energy: -84.727
flat angles P-C4'-P energy: -50.664
tors. eta vs tors. theta energy: -128.389
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1231.818198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.818198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.388399 (E_RNA)
where:
Base-Base interactions energy: -804.775
where: short stacking energy: -345.015
Base-Backbone interact. energy: 0.170
local terms energy: -428.783390
where:
bonds (distance) C4'-P energy: -75.492
bonds (distance) P-C4' energy: -72.951
flat angles C4'-P-C4' energy: -89.863
flat angles P-C4'-P energy: -66.209
tors. eta vs tors. theta energy: -124.268
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: 4, replica: 4
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -1120.694933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.694933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.573162 (E_RNA)
where:
Base-Base interactions energy: -740.796
where: short stacking energy: -303.797
Base-Backbone interact. energy: -3.451
local terms energy: -378.325930
where:
bonds (distance) C4'-P energy: -69.887
bonds (distance) P-C4' energy: -65.256
flat angles C4'-P-C4' energy: -83.620
flat angles P-C4'-P energy: -49.364
tors. eta vs tors. theta energy: -110.199
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: 5, replica: 7
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -1072.997607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.997607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.146176 (E_RNA)
where:
Base-Base interactions energy: -707.668
where: short stacking energy: -279.715
Base-Backbone interact. energy: -0.325
local terms energy: -372.152686
where:
bonds (distance) C4'-P energy: -76.357
bonds (distance) P-C4' energy: -69.631
flat angles C4'-P-C4' energy: -80.755
flat angles P-C4'-P energy: -51.199
tors. eta vs tors. theta energy: -94.211
Dist. restrs. and SS energy: 7.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -1017.288963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.288963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.007151 (E_RNA)
where:
Base-Base interactions energy: -660.102
where: short stacking energy: -267.706
Base-Backbone interact. energy: -1.465
local terms energy: -360.440127
where:
bonds (distance) C4'-P energy: -73.142
bonds (distance) P-C4' energy: -72.291
flat angles C4'-P-C4' energy: -77.024
flat angles P-C4'-P energy: -55.593
tors. eta vs tors. theta energy: -82.391
Dist. restrs. and SS energy: 4.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -908.328193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.328193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.672254 (E_RNA)
where:
Base-Base interactions energy: -600.626
where: short stacking energy: -270.506
Base-Backbone interact. energy: 0.183
local terms energy: -328.229237
where:
bonds (distance) C4'-P energy: -65.368
bonds (distance) P-C4' energy: -70.442
flat angles C4'-P-C4' energy: -67.805
flat angles P-C4'-P energy: -50.495
tors. eta vs tors. theta energy: -74.120
Dist. restrs. and SS energy: 20.344 (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: 3
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -894.529396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.529396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.346328 (E_RNA)
where:
Base-Base interactions energy: -594.707
where: short stacking energy: -235.885
Base-Backbone interact. energy: -3.224
local terms energy: -302.415577
where:
bonds (distance) C4'-P energy: -56.800
bonds (distance) P-C4' energy: -54.127
flat angles C4'-P-C4' energy: -68.811
flat angles P-C4'-P energy: -45.464
tors. eta vs tors. theta energy: -77.212
Dist. restrs. and SS energy: 5.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -777.193781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.193781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.195700 (E_RNA)
where:
Base-Base interactions energy: -502.246
where: short stacking energy: -184.754
Base-Backbone interact. energy: -1.671
local terms energy: -282.278404
where:
bonds (distance) C4'-P energy: -70.126
bonds (distance) P-C4' energy: -66.830
flat angles C4'-P-C4' energy: -56.188
flat angles P-C4'-P energy: -35.646
tors. eta vs tors. theta energy: -53.488
Dist. restrs. and SS energy: 9.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -864.165647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.165647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.508686 (E_RNA)
where:
Base-Base interactions energy: -560.763
where: short stacking energy: -244.499
Base-Backbone interact. energy: -0.385
local terms energy: -309.360792
where:
bonds (distance) C4'-P energy: -68.850
bonds (distance) P-C4' energy: -62.778
flat angles C4'-P-C4' energy: -63.329
flat angles P-C4'-P energy: -39.202
tors. eta vs tors. theta energy: -75.201
Dist. restrs. and SS energy: 6.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1305.628782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.628782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.402824 (E_RNA)
where:
Base-Base interactions energy: -876.484
where: short stacking energy: -379.150
Base-Backbone interact. energy: -0.563
local terms energy: -430.355843
where:
bonds (distance) C4'-P energy: -74.279
bonds (distance) P-C4' energy: -77.510
flat angles C4'-P-C4' energy: -88.060
flat angles P-C4'-P energy: -63.821
tors. eta vs tors. theta energy: -126.686
Dist. restrs. and SS energy: 1.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1239.867999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.867999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.523727 (E_RNA)
where:
Base-Base interactions energy: -822.955
where: short stacking energy: -364.079
Base-Backbone interact. energy: -2.147
local terms energy: -416.421634
where:
bonds (distance) C4'-P energy: -75.538
bonds (distance) P-C4' energy: -75.152
flat angles C4'-P-C4' energy: -82.116
flat angles P-C4'-P energy: -56.615
tors. eta vs tors. theta energy: -127.001
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1225.534444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.534444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.334608 (E_RNA)
where:
Base-Base interactions energy: -821.628
where: short stacking energy: -348.372
Base-Backbone interact. energy: -1.720
local terms energy: -402.986853
where:
bonds (distance) C4'-P energy: -65.267
bonds (distance) P-C4' energy: -73.728
flat angles C4'-P-C4' energy: -83.335
flat angles P-C4'-P energy: -55.948
tors. eta vs tors. theta energy: -124.709
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1154.358177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.358177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.061560 (E_RNA)
where:
Base-Base interactions energy: -774.695
where: short stacking energy: -319.493
Base-Backbone interact. energy: -1.509
local terms energy: -379.857458
where:
bonds (distance) C4'-P energy: -61.623
bonds (distance) P-C4' energy: -77.292
flat angles C4'-P-C4' energy: -84.311
flat angles P-C4'-P energy: -57.547
tors. eta vs tors. theta energy: -99.085
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: 5, replica: 7
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1073.246803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.246803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.380422 (E_RNA)
where:
Base-Base interactions energy: -702.762
where: short stacking energy: -303.700
Base-Backbone interact. energy: 2.294
local terms energy: -380.912520
where:
bonds (distance) C4'-P energy: -65.675
bonds (distance) P-C4' energy: -75.391
flat angles C4'-P-C4' energy: -80.140
flat angles P-C4'-P energy: -57.240
tors. eta vs tors. theta energy: -102.466
Dist. restrs. and SS energy: 8.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -1045.842403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.842403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.274122 (E_RNA)
where:
Base-Base interactions energy: -696.798
where: short stacking energy: -297.370
Base-Backbone interact. energy: 3.827
local terms energy: -358.303330
where:
bonds (distance) C4'-P energy: -68.257
bonds (distance) P-C4' energy: -69.380
flat angles C4'-P-C4' energy: -76.369
flat angles P-C4'-P energy: -53.019
tors. eta vs tors. theta energy: -91.279
Dist. restrs. and SS energy: 5.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -921.494857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.494857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.087243 (E_RNA)
where:
Base-Base interactions energy: -617.938
where: short stacking energy: -250.003
Base-Backbone interact. energy: -1.462
local terms energy: -316.687060
where:
bonds (distance) C4'-P energy: -57.413
bonds (distance) P-C4' energy: -52.878
flat angles C4'-P-C4' energy: -70.542
flat angles P-C4'-P energy: -52.561
tors. eta vs tors. theta energy: -83.292
Dist. restrs. and SS energy: 14.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -894.163708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.163708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.223296 (E_RNA)
where:
Base-Base interactions energy: -577.689
where: short stacking energy: -235.034
Base-Backbone interact. energy: -0.226
local terms energy: -322.307768
where:
bonds (distance) C4'-P energy: -66.629
bonds (distance) P-C4' energy: -61.902
flat angles C4'-P-C4' energy: -70.550
flat angles P-C4'-P energy: -43.625
tors. eta vs tors. theta energy: -79.600
Dist. restrs. and SS energy: 6.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -806.450903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.450903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.837105 (E_RNA)
where:
Base-Base interactions energy: -494.409
where: short stacking energy: -191.335
Base-Backbone interact. energy: -1.906
local terms energy: -319.522383
where:
bonds (distance) C4'-P energy: -54.027
bonds (distance) P-C4' energy: -71.911
flat angles C4'-P-C4' energy: -71.344
flat angles P-C4'-P energy: -52.530
tors. eta vs tors. theta energy: -69.710
Dist. restrs. and SS energy: 9.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -830.999156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.999156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.083303 (E_RNA)
where:
Base-Base interactions energy: -580.184
where: short stacking energy: -233.457
Base-Backbone interact. energy: 1.640
local terms energy: -260.539841
where:
bonds (distance) C4'-P energy: -53.517
bonds (distance) P-C4' energy: -49.623
flat angles C4'-P-C4' energy: -47.733
flat angles P-C4'-P energy: -33.400
tors. eta vs tors. theta energy: -76.267
Dist. restrs. and SS energy: 8.084 (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: 9
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1303.839760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.839760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.522869 (E_RNA)
where:
Base-Base interactions energy: -865.932
where: short stacking energy: -362.637
Base-Backbone interact. energy: 0.369
local terms energy: -440.959310
where:
bonds (distance) C4'-P energy: -89.900
bonds (distance) P-C4' energy: -74.907
flat angles C4'-P-C4' energy: -94.836
flat angles P-C4'-P energy: -57.539
tors. eta vs tors. theta energy: -123.776
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1249.707707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.707707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.922242 (E_RNA)
where:
Base-Base interactions energy: -823.950
where: short stacking energy: -350.397
Base-Backbone interact. energy: -0.361
local terms energy: -427.611842
where:
bonds (distance) C4'-P energy: -76.475
bonds (distance) P-C4' energy: -82.852
flat angles C4'-P-C4' energy: -88.428
flat angles P-C4'-P energy: -56.547
tors. eta vs tors. theta energy: -123.310
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1224.575467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.575467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.351112 (E_RNA)
where:
Base-Base interactions energy: -819.550
where: short stacking energy: -355.042
Base-Backbone interact. energy: -0.460
local terms energy: -407.341067
where:
bonds (distance) C4'-P energy: -69.826
bonds (distance) P-C4' energy: -75.850
flat angles C4'-P-C4' energy: -85.153
flat angles P-C4'-P energy: -50.689
tors. eta vs tors. theta energy: -125.823
Dist. restrs. and SS energy: 2.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1165.643644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.643644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.201725 (E_RNA)
where:
Base-Base interactions energy: -764.906
where: short stacking energy: -319.871
Base-Backbone interact. energy: 0.632
local terms energy: -402.927863
where:
bonds (distance) C4'-P energy: -72.147
bonds (distance) P-C4' energy: -75.908
flat angles C4'-P-C4' energy: -80.897
flat angles P-C4'-P energy: -61.013
tors. eta vs tors. theta energy: -112.962
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1057.119126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.119126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.570846 (E_RNA)
where:
Base-Base interactions energy: -685.613
where: short stacking energy: -280.793
Base-Backbone interact. energy: -0.545
local terms energy: -376.412615
where:
bonds (distance) C4'-P energy: -75.750
bonds (distance) P-C4' energy: -74.526
flat angles C4'-P-C4' energy: -73.609
flat angles P-C4'-P energy: -50.139
tors. eta vs tors. theta energy: -102.388
Dist. restrs. and SS energy: 5.452 (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: 1
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -1039.678079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.678079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.025594 (E_RNA)
where:
Base-Base interactions energy: -689.144
where: short stacking energy: -285.818
Base-Backbone interact. energy: 2.550
local terms energy: -355.431747
where:
bonds (distance) C4'-P energy: -63.311
bonds (distance) P-C4' energy: -76.779
flat angles C4'-P-C4' energy: -73.200
flat angles P-C4'-P energy: -50.302
tors. eta vs tors. theta energy: -91.840
Dist. restrs. and SS energy: 2.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -946.451565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.451565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.909343 (E_RNA)
where:
Base-Base interactions energy: -617.884
where: short stacking energy: -259.143
Base-Backbone interact. energy: 3.250
local terms energy: -347.275271
where:
bonds (distance) C4'-P energy: -51.116
bonds (distance) P-C4' energy: -74.842
flat angles C4'-P-C4' energy: -82.509
flat angles P-C4'-P energy: -53.469
tors. eta vs tors. theta energy: -85.339
Dist. restrs. and SS energy: 15.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -921.903812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.903812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.577386 (E_RNA)
where:
Base-Base interactions energy: -593.466
where: short stacking energy: -237.088
Base-Backbone interact. energy: -0.320
local terms energy: -332.791669
where:
bonds (distance) C4'-P energy: -70.229
bonds (distance) P-C4' energy: -62.692
flat angles C4'-P-C4' energy: -67.625
flat angles P-C4'-P energy: -48.743
tors. eta vs tors. theta energy: -83.502
Dist. restrs. and SS energy: 4.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -806.368724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.368724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.248974 (E_RNA)
where:
Base-Base interactions energy: -540.990
where: short stacking energy: -227.755
Base-Backbone interact. energy: 0.109
local terms energy: -270.367141
where:
bonds (distance) C4'-P energy: -61.470
bonds (distance) P-C4' energy: -66.280
flat angles C4'-P-C4' energy: -62.773
flat angles P-C4'-P energy: -17.295
tors. eta vs tors. theta energy: -62.550
Dist. restrs. and SS energy: 4.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -796.203193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.203193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.979371 (E_RNA)
where:
Base-Base interactions energy: -522.903
where: short stacking energy: -212.727
Base-Backbone interact. energy: -2.906
local terms energy: -276.170354
where:
bonds (distance) C4'-P energy: -62.357
bonds (distance) P-C4' energy: -64.981
flat angles C4'-P-C4' energy: -58.376
flat angles P-C4'-P energy: -26.812
tors. eta vs tors. theta energy: -63.645
Dist. restrs. and SS energy: 5.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1284.906481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.906481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.780699 (E_RNA)
where:
Base-Base interactions energy: -866.401
where: short stacking energy: -368.371
Base-Backbone interact. energy: -1.174
local terms energy: -420.205224
where:
bonds (distance) C4'-P energy: -70.175
bonds (distance) P-C4' energy: -79.486
flat angles C4'-P-C4' energy: -88.210
flat angles P-C4'-P energy: -66.329
tors. eta vs tors. theta energy: -116.005
Dist. restrs. and SS energy: 2.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1250.083540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.083540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.947540 (E_RNA)
where:
Base-Base interactions energy: -825.293
where: short stacking energy: -352.341
Base-Backbone interact. energy: 0.047
local terms energy: -426.701519
where:
bonds (distance) C4'-P energy: -73.340
bonds (distance) P-C4' energy: -74.160
flat angles C4'-P-C4' energy: -85.198
flat angles P-C4'-P energy: -66.941
tors. eta vs tors. theta energy: -127.062
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1221.202487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.202487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.848834 (E_RNA)
where:
Base-Base interactions energy: -802.623
where: short stacking energy: -344.956
Base-Backbone interact. energy: -0.438
local terms energy: -419.787224
where:
bonds (distance) C4'-P energy: -67.945
bonds (distance) P-C4' energy: -80.522
flat angles C4'-P-C4' energy: -94.827
flat angles P-C4'-P energy: -52.800
tors. eta vs tors. theta energy: -123.693
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1150.633529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.633529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.587281 (E_RNA)
where:
Base-Base interactions energy: -761.376
where: short stacking energy: -324.753
Base-Backbone interact. energy: -1.767
local terms energy: -389.443542
where:
bonds (distance) C4'-P energy: -70.023
bonds (distance) P-C4' energy: -77.776
flat angles C4'-P-C4' energy: -82.072
flat angles P-C4'-P energy: -54.725
tors. eta vs tors. theta energy: -104.847
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: 7
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1090.559672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.559672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.643546 (E_RNA)
where:
Base-Base interactions energy: -732.325
where: short stacking energy: -297.962
Base-Backbone interact. energy: 0.716
local terms energy: -365.034427
where:
bonds (distance) C4'-P energy: -65.818
bonds (distance) P-C4' energy: -75.171
flat angles C4'-P-C4' energy: -64.438
flat angles P-C4'-P energy: -57.882
tors. eta vs tors. theta energy: -101.726
Dist. restrs. and SS energy: 6.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -1074.527141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.527141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.750380 (E_RNA)
where:
Base-Base interactions energy: -724.922
where: short stacking energy: -301.544
Base-Backbone interact. energy: -0.886
local terms energy: -349.942715
where:
bonds (distance) C4'-P energy: -69.662
bonds (distance) P-C4' energy: -64.499
flat angles C4'-P-C4' energy: -77.634
flat angles P-C4'-P energy: -38.452
tors. eta vs tors. theta energy: -99.696
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -932.758987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.758987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.968994 (E_RNA)
where:
Base-Base interactions energy: -594.920
where: short stacking energy: -240.961
Base-Backbone interact. energy: -0.917
local terms energy: -349.132510
where:
bonds (distance) C4'-P energy: -73.223
bonds (distance) P-C4' energy: -74.417
flat angles C4'-P-C4' energy: -80.705
flat angles P-C4'-P energy: -40.272
tors. eta vs tors. theta energy: -80.516
Dist. restrs. and SS energy: 12.210 (S_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: 289
Temperature: 1.250000
Total energy: -896.434409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.434409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.973855 (E_RNA)
where:
Base-Base interactions energy: -589.574
where: short stacking energy: -250.115
Base-Backbone interact. energy: -1.287
local terms energy: -318.112594
where:
bonds (distance) C4'-P energy: -73.378
bonds (distance) P-C4' energy: -59.985
flat angles C4'-P-C4' energy: -67.215
flat angles P-C4'-P energy: -45.883
tors. eta vs tors. theta energy: -71.652
Dist. restrs. and SS energy: 12.539 (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: 10
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -738.027267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.027267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.796381 (E_RNA)
where:
Base-Base interactions energy: -478.756
where: short stacking energy: -195.641
Base-Backbone interact. energy: -0.107
local terms energy: -266.932773
where:
bonds (distance) C4'-P energy: -63.940
bonds (distance) P-C4' energy: -64.596
flat angles C4'-P-C4' energy: -65.692
flat angles P-C4'-P energy: -25.180
tors. eta vs tors. theta energy: -47.525
Dist. restrs. and SS energy: 7.769 (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: 289
Temperature: 1.350000
Total energy: -830.448882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.448882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.718840 (E_RNA)
where:
Base-Base interactions energy: -546.883
where: short stacking energy: -229.945
Base-Backbone interact. energy: 0.123
local terms energy: -286.958655
where:
bonds (distance) C4'-P energy: -51.417
bonds (distance) P-C4' energy: -77.151
flat angles C4'-P-C4' energy: -47.998
flat angles P-C4'-P energy: -36.486
tors. eta vs tors. theta energy: -73.907
Dist. restrs. and SS energy: 3.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1296.751317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.751317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.885478 (E_RNA)
where:
Base-Base interactions energy: -873.271
where: short stacking energy: -358.847
Base-Backbone interact. energy: -0.111
local terms energy: -424.503643
where:
bonds (distance) C4'-P energy: -75.543
bonds (distance) P-C4' energy: -82.591
flat angles C4'-P-C4' energy: -88.128
flat angles P-C4'-P energy: -61.820
tors. eta vs tors. theta energy: -116.422
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1255.205043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.205043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.719593 (E_RNA)
where:
Base-Base interactions energy: -836.517
where: short stacking energy: -347.964
Base-Backbone interact. energy: -0.062
local terms energy: -421.140189
where:
bonds (distance) C4'-P energy: -73.423
bonds (distance) P-C4' energy: -76.771
flat angles C4'-P-C4' energy: -88.860
flat angles P-C4'-P energy: -67.803
tors. eta vs tors. theta energy: -114.283
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: 3, replica: 5
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1222.150582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.150582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.032387 (E_RNA)
where:
Base-Base interactions energy: -789.656
where: short stacking energy: -335.015
Base-Backbone interact. energy: 0.687
local terms energy: -435.062934
where:
bonds (distance) C4'-P energy: -72.321
bonds (distance) P-C4' energy: -85.081
flat angles C4'-P-C4' energy: -95.575
flat angles P-C4'-P energy: -62.032
tors. eta vs tors. theta energy: -120.053
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1128.171597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.171597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.901956 (E_RNA)
where:
Base-Base interactions energy: -731.750
where: short stacking energy: -321.236
Base-Backbone interact. energy: -1.776
local terms energy: -396.375924
where:
bonds (distance) C4'-P energy: -79.552
bonds (distance) P-C4' energy: -73.365
flat angles C4'-P-C4' energy: -82.291
flat angles P-C4'-P energy: -47.034
tors. eta vs tors. theta energy: -114.134
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1067.887100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.887100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.631207 (E_RNA)
where:
Base-Base interactions energy: -709.674
where: short stacking energy: -288.603
Base-Backbone interact. energy: -0.747
local terms energy: -367.210467
where:
bonds (distance) C4'-P energy: -68.314
bonds (distance) P-C4' energy: -67.023
flat angles C4'-P-C4' energy: -74.770
flat angles P-C4'-P energy: -59.558
tors. eta vs tors. theta energy: -97.544
Dist. restrs. and SS energy: 9.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -1038.849464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.849464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.336451 (E_RNA)
where:
Base-Base interactions energy: -683.901
where: short stacking energy: -263.594
Base-Backbone interact. energy: -1.134
local terms energy: -356.301686
where:
bonds (distance) C4'-P energy: -67.631
bonds (distance) P-C4' energy: -85.973
flat angles C4'-P-C4' energy: -79.274
flat angles P-C4'-P energy: -40.907
tors. eta vs tors. theta energy: -82.517
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -942.884237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.884237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.900118 (E_RNA)
where:
Base-Base interactions energy: -624.977
where: short stacking energy: -256.621
Base-Backbone interact. energy: -1.203
local terms energy: -319.720251
where:
bonds (distance) C4'-P energy: -62.299
bonds (distance) P-C4' energy: -62.278
flat angles C4'-P-C4' energy: -69.817
flat angles P-C4'-P energy: -40.263
tors. eta vs tors. theta energy: -85.063
Dist. restrs. and SS energy: 3.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -922.357831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.357831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.830698 (E_RNA)
where:
Base-Base interactions energy: -610.570
where: short stacking energy: -250.419
Base-Backbone interact. energy: -0.147
local terms energy: -330.113773
where:
bonds (distance) C4'-P energy: -65.805
bonds (distance) P-C4' energy: -56.271
flat angles C4'-P-C4' energy: -77.193
flat angles P-C4'-P energy: -53.810
tors. eta vs tors. theta energy: -77.035
Dist. restrs. and SS energy: 18.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -840.685747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.685747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.743913 (E_RNA)
where:
Base-Base interactions energy: -551.708
where: short stacking energy: -227.498
Base-Backbone interact. energy: 2.568
local terms energy: -296.603491
where:
bonds (distance) C4'-P energy: -57.822
bonds (distance) P-C4' energy: -59.472
flat angles C4'-P-C4' energy: -74.560
flat angles P-C4'-P energy: -42.212
tors. eta vs tors. theta energy: -62.537
Dist. restrs. and SS energy: 5.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -761.183851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.183851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.005371 (E_RNA)
where:
Base-Base interactions energy: -496.091
where: short stacking energy: -192.257
Base-Backbone interact. energy: -1.568
local terms energy: -273.346272
where:
bonds (distance) C4'-P energy: -49.342
bonds (distance) P-C4' energy: -63.132
flat angles C4'-P-C4' energy: -72.080
flat angles P-C4'-P energy: -32.510
tors. eta vs tors. theta energy: -56.282
Dist. restrs. and SS energy: 9.822 (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: 9
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1317.642661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.642661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.539815 (E_RNA)
where:
Base-Base interactions energy: -877.022
where: short stacking energy: -372.762
Base-Backbone interact. energy: -3.721
local terms energy: -439.795848
where:
bonds (distance) C4'-P energy: -74.964
bonds (distance) P-C4' energy: -81.569
flat angles C4'-P-C4' energy: -92.324
flat angles P-C4'-P energy: -61.748
tors. eta vs tors. theta energy: -129.191
Dist. restrs. and SS energy: 2.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1258.475519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.475519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.511811 (E_RNA)
where:
Base-Base interactions energy: -832.963
where: short stacking energy: -359.923
Base-Backbone interact. energy: -0.948
local terms energy: -425.600336
where:
bonds (distance) C4'-P energy: -84.863
bonds (distance) P-C4' energy: -76.905
flat angles C4'-P-C4' energy: -83.402
flat angles P-C4'-P energy: -64.142
tors. eta vs tors. theta energy: -116.289
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: 3, replica: 5
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1266.206485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.206485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.492903 (E_RNA)
where:
Base-Base interactions energy: -834.894
where: short stacking energy: -359.080
Base-Backbone interact. energy: 0.068
local terms energy: -432.667134
where:
bonds (distance) C4'-P energy: -71.530
bonds (distance) P-C4' energy: -72.110
flat angles C4'-P-C4' energy: -95.122
flat angles P-C4'-P energy: -62.925
tors. eta vs tors. theta energy: -130.979
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: 4, replica: 4
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -1140.983595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.983595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.154043 (E_RNA)
where:
Base-Base interactions energy: -759.163
where: short stacking energy: -311.848
Base-Backbone interact. energy: 2.042
local terms energy: -385.032681
where:
bonds (distance) C4'-P energy: -65.899
bonds (distance) P-C4' energy: -68.691
flat angles C4'-P-C4' energy: -85.034
flat angles P-C4'-P energy: -59.653
tors. eta vs tors. theta energy: -105.756
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1083.224707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.224707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.899830 (E_RNA)
where:
Base-Base interactions energy: -705.032
where: short stacking energy: -307.440
Base-Backbone interact. energy: -1.124
local terms energy: -383.744298
where:
bonds (distance) C4'-P energy: -63.646
bonds (distance) P-C4' energy: -75.642
flat angles C4'-P-C4' energy: -82.597
flat angles P-C4'-P energy: -52.609
tors. eta vs tors. theta energy: -109.250
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -1014.456082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.456082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.339652 (E_RNA)
where:
Base-Base interactions energy: -653.373
where: short stacking energy: -259.773
Base-Backbone interact. energy: -1.174
local terms energy: -361.792224
where:
bonds (distance) C4'-P energy: -70.367
bonds (distance) P-C4' energy: -87.429
flat angles C4'-P-C4' energy: -74.048
flat angles P-C4'-P energy: -46.871
tors. eta vs tors. theta energy: -83.078
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -932.560144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.560144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.307051 (E_RNA)
where:
Base-Base interactions energy: -601.457
where: short stacking energy: -258.105
Base-Backbone interact. energy: -2.952
local terms energy: -331.898016
where:
bonds (distance) C4'-P energy: -57.403
bonds (distance) P-C4' energy: -68.608
flat angles C4'-P-C4' energy: -75.350
flat angles P-C4'-P energy: -45.977
tors. eta vs tors. theta energy: -84.559
Dist. restrs. and SS energy: 3.747 (S_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: 291
Temperature: 1.250000
Total energy: -919.886034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.886034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.995723 (E_RNA)
where:
Base-Base interactions energy: -616.707
where: short stacking energy: -237.631
Base-Backbone interact. energy: 0.048
local terms energy: -322.336929
where:
bonds (distance) C4'-P energy: -62.673
bonds (distance) P-C4' energy: -71.305
flat angles C4'-P-C4' energy: -68.875
flat angles P-C4'-P energy: -43.568
tors. eta vs tors. theta energy: -75.916
Dist. restrs. and SS energy: 19.110 (S_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: 291
Temperature: 1.300000
Total energy: -859.036875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.036875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.031852 (E_RNA)
where:
Base-Base interactions energy: -567.513
where: short stacking energy: -225.980
Base-Backbone interact. energy: 0.197
local terms energy: -301.715729
where:
bonds (distance) C4'-P energy: -67.828
bonds (distance) P-C4' energy: -63.372
flat angles C4'-P-C4' energy: -74.824
flat angles P-C4'-P energy: -41.002
tors. eta vs tors. theta energy: -54.690
Dist. restrs. and SS energy: 9.995 (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: 10
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -712.195593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.195593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.515878 (E_RNA)
where:
Base-Base interactions energy: -433.269
where: short stacking energy: -176.151
Base-Backbone interact. energy: -1.795
local terms energy: -289.451902
where:
bonds (distance) C4'-P energy: -61.604
bonds (distance) P-C4' energy: -66.427
flat angles C4'-P-C4' energy: -77.653
flat angles P-C4'-P energy: -33.740
tors. eta vs tors. theta energy: -50.028
Dist. restrs. and SS energy: 12.320 (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: 292
Temperature: 0.900000
Total energy: -1308.623800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.623800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.231593 (E_RNA)
where:
Base-Base interactions energy: -888.594
where: short stacking energy: -381.281
Base-Backbone interact. energy: -0.427
local terms energy: -423.210785
where:
bonds (distance) C4'-P energy: -84.142
bonds (distance) P-C4' energy: -74.509
flat angles C4'-P-C4' energy: -90.107
flat angles P-C4'-P energy: -50.194
tors. eta vs tors. theta energy: -124.259
Dist. restrs. and SS energy: 3.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1268.680552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.680552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.316062 (E_RNA)
where:
Base-Base interactions energy: -857.391
where: short stacking energy: -341.817
Base-Backbone interact. energy: 0.137
local terms energy: -412.061759
where:
bonds (distance) C4'-P energy: -70.206
bonds (distance) P-C4' energy: -78.654
flat angles C4'-P-C4' energy: -83.022
flat angles P-C4'-P energy: -59.430
tors. eta vs tors. theta energy: -120.751
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: 3, replica: 5
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1250.452379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.452379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.448741 (E_RNA)
where:
Base-Base interactions energy: -812.609
where: short stacking energy: -359.477
Base-Backbone interact. energy: -0.279
local terms energy: -440.560714
where:
bonds (distance) C4'-P energy: -89.756
bonds (distance) P-C4' energy: -73.676
flat angles C4'-P-C4' energy: -90.018
flat angles P-C4'-P energy: -62.901
tors. eta vs tors. theta energy: -124.209
Dist. restrs. and SS energy: 2.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1125.494310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.494310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.674565 (E_RNA)
where:
Base-Base interactions energy: -738.230
where: short stacking energy: -318.696
Base-Backbone interact. energy: 2.309
local terms energy: -390.753203
where:
bonds (distance) C4'-P energy: -74.217
bonds (distance) P-C4' energy: -78.104
flat angles C4'-P-C4' energy: -75.281
flat angles P-C4'-P energy: -54.436
tors. eta vs tors. theta energy: -108.716
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -1054.234359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.234359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.152922 (E_RNA)
where:
Base-Base interactions energy: -686.138
where: short stacking energy: -281.452
Base-Backbone interact. energy: -0.808
local terms energy: -374.206784
where:
bonds (distance) C4'-P energy: -65.407
bonds (distance) P-C4' energy: -76.961
flat angles C4'-P-C4' energy: -84.412
flat angles P-C4'-P energy: -46.554
tors. eta vs tors. theta energy: -100.874
Dist. restrs. and SS energy: 6.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -1083.380435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.380435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.729473 (E_RNA)
where:
Base-Base interactions energy: -717.961
where: short stacking energy: -308.347
Base-Backbone interact. energy: -1.246
local terms energy: -365.522411
where:
bonds (distance) C4'-P energy: -58.534
bonds (distance) P-C4' energy: -71.906
flat angles C4'-P-C4' energy: -80.265
flat angles P-C4'-P energy: -57.868
tors. eta vs tors. theta energy: -96.950
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -967.797558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.797558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.880353 (E_RNA)
where:
Base-Base interactions energy: -612.589
where: short stacking energy: -267.569
Base-Backbone interact. energy: 1.146
local terms energy: -362.437917
where:
bonds (distance) C4'-P energy: -59.692
bonds (distance) P-C4' energy: -70.845
flat angles C4'-P-C4' energy: -82.729
flat angles P-C4'-P energy: -53.090
tors. eta vs tors. theta energy: -96.082
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -885.041751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.041751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.887768 (E_RNA)
where:
Base-Base interactions energy: -610.544
where: short stacking energy: -254.330
Base-Backbone interact. energy: -1.189
local terms energy: -296.154732
where:
bonds (distance) C4'-P energy: -71.457
bonds (distance) P-C4' energy: -42.833
flat angles C4'-P-C4' energy: -62.114
flat angles P-C4'-P energy: -53.432
tors. eta vs tors. theta energy: -66.318
Dist. restrs. and SS energy: 22.846 (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: 6
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -820.156244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.156244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.143672 (E_RNA)
where:
Base-Base interactions energy: -533.308
where: short stacking energy: -211.644
Base-Backbone interact. energy: -1.247
local terms energy: -292.588560
where:
bonds (distance) C4'-P energy: -73.028
bonds (distance) P-C4' energy: -64.062
flat angles C4'-P-C4' energy: -54.041
flat angles P-C4'-P energy: -46.193
tors. eta vs tors. theta energy: -55.265
Dist. restrs. and SS energy: 6.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -718.497121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.497121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.453689 (E_RNA)
where:
Base-Base interactions energy: -460.886
where: short stacking energy: -180.336
Base-Backbone interact. energy: -1.304
local terms energy: -269.263529
where:
bonds (distance) C4'-P energy: -56.220
bonds (distance) P-C4' energy: -62.715
flat angles C4'-P-C4' energy: -65.330
flat angles P-C4'-P energy: -30.402
tors. eta vs tors. theta energy: -54.597
Dist. restrs. and SS energy: 12.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1298.446661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.446661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.357366 (E_RNA)
where:
Base-Base interactions energy: -857.434
where: short stacking energy: -365.586
Base-Backbone interact. energy: -1.771
local terms energy: -440.152095
where:
bonds (distance) C4'-P energy: -84.327
bonds (distance) P-C4' energy: -74.286
flat angles C4'-P-C4' energy: -90.178
flat angles P-C4'-P energy: -59.988
tors. eta vs tors. theta energy: -131.372
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: 2, replica: 5
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1281.827846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.827846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.597928 (E_RNA)
where:
Base-Base interactions energy: -860.564
where: short stacking energy: -356.544
Base-Backbone interact. energy: -1.287
local terms energy: -421.746716
where:
bonds (distance) C4'-P energy: -79.379
bonds (distance) P-C4' energy: -75.146
flat angles C4'-P-C4' energy: -84.410
flat angles P-C4'-P energy: -57.582
tors. eta vs tors. theta energy: -125.231
Dist. restrs. and SS energy: 1.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -1261.052725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.052725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.049606 (E_RNA)
where:
Base-Base interactions energy: -842.361
where: short stacking energy: -358.104
Base-Backbone interact. energy: -0.697
local terms energy: -418.991779
where:
bonds (distance) C4'-P energy: -65.942
bonds (distance) P-C4' energy: -77.408
flat angles C4'-P-C4' energy: -91.768
flat angles P-C4'-P energy: -53.374
tors. eta vs tors. theta energy: -130.500
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: 4, replica: 7
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1121.315490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.315490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.575548 (E_RNA)
where:
Base-Base interactions energy: -726.692
where: short stacking energy: -319.680
Base-Backbone interact. energy: -0.479
local terms energy: -399.404429
where:
bonds (distance) C4'-P energy: -68.449
bonds (distance) P-C4' energy: -83.047
flat angles C4'-P-C4' energy: -80.773
flat angles P-C4'-P energy: -60.607
tors. eta vs tors. theta energy: -106.528
Dist. restrs. and SS energy: 5.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -1118.088030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.088030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.165929 (E_RNA)
where:
Base-Base interactions energy: -730.461
where: short stacking energy: -307.927
Base-Backbone interact. energy: 2.915
local terms energy: -393.619274
where:
bonds (distance) C4'-P energy: -74.168
bonds (distance) P-C4' energy: -67.386
flat angles C4'-P-C4' energy: -85.001
flat angles P-C4'-P energy: -56.469
tors. eta vs tors. theta energy: -110.596
Dist. restrs. and SS energy: 3.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -1038.956972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.956972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.327344 (E_RNA)
where:
Base-Base interactions energy: -676.312
where: short stacking energy: -272.382
Base-Backbone interact. energy: 2.543
local terms energy: -368.557989
where:
bonds (distance) C4'-P energy: -80.091
bonds (distance) P-C4' energy: -59.688
flat angles C4'-P-C4' energy: -74.818
flat angles P-C4'-P energy: -58.453
tors. eta vs tors. theta energy: -95.508
Dist. restrs. and SS energy: 3.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -905.630196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.630196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.332769 (E_RNA)
where:
Base-Base interactions energy: -588.226
where: short stacking energy: -226.767
Base-Backbone interact. energy: -1.370
local terms energy: -319.737406
where:
bonds (distance) C4'-P energy: -67.315
bonds (distance) P-C4' energy: -60.929
flat angles C4'-P-C4' energy: -73.003
flat angles P-C4'-P energy: -40.307
tors. eta vs tors. theta energy: -78.183
Dist. restrs. and SS energy: 3.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -872.286513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.286513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.977569 (E_RNA)
where:
Base-Base interactions energy: -552.358
where: short stacking energy: -222.219
Base-Backbone interact. energy: -1.884
local terms energy: -322.735069
where:
bonds (distance) C4'-P energy: -73.420
bonds (distance) P-C4' energy: -60.144
flat angles C4'-P-C4' energy: -70.674
flat angles P-C4'-P energy: -54.286
tors. eta vs tors. theta energy: -64.211
Dist. restrs. and SS energy: 4.691 (S_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: 293
Temperature: 1.300000
Total energy: -866.725097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.725097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.671332 (E_RNA)
where:
Base-Base interactions energy: -567.534
where: short stacking energy: -227.211
Base-Backbone interact. energy: 1.221
local terms energy: -322.358923
where:
bonds (distance) C4'-P energy: -65.207
bonds (distance) P-C4' energy: -60.601
flat angles C4'-P-C4' energy: -75.414
flat angles P-C4'-P energy: -43.622
tors. eta vs tors. theta energy: -77.514
Dist. restrs. and SS energy: 21.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -689.803330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.803330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.600905 (E_RNA)
where:
Base-Base interactions energy: -440.186
where: short stacking energy: -179.355
Base-Backbone interact. energy: 0.686
local terms energy: -266.101016
where:
bonds (distance) C4'-P energy: -69.783
bonds (distance) P-C4' energy: -52.769
flat angles C4'-P-C4' energy: -69.493
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -53.317
Dist. restrs. and SS energy: 15.798 (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: 9
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1316.270950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.270950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.398231 (E_RNA)
where:
Base-Base interactions energy: -882.433
where: short stacking energy: -346.793
Base-Backbone interact. energy: -2.221
local terms energy: -432.744316
where:
bonds (distance) C4'-P energy: -78.451
bonds (distance) P-C4' energy: -87.127
flat angles C4'-P-C4' energy: -83.744
flat angles P-C4'-P energy: -58.911
tors. eta vs tors. theta energy: -124.511
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1255.068031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.068031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.819930 (E_RNA)
where:
Base-Base interactions energy: -837.517
where: short stacking energy: -356.175
Base-Backbone interact. energy: -0.268
local terms energy: -420.034794
where:
bonds (distance) C4'-P energy: -73.059
bonds (distance) P-C4' energy: -76.156
flat angles C4'-P-C4' energy: -92.018
flat angles P-C4'-P energy: -53.073
tors. eta vs tors. theta energy: -125.729
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1205.764885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.764885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.892852 (E_RNA)
where:
Base-Base interactions energy: -801.603
where: short stacking energy: -338.206
Base-Backbone interact. energy: -0.939
local terms energy: -405.351087
where:
bonds (distance) C4'-P energy: -75.630
bonds (distance) P-C4' energy: -77.599
flat angles C4'-P-C4' energy: -80.545
flat angles P-C4'-P energy: -57.816
tors. eta vs tors. theta energy: -113.763
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1131.927594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.927594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.306796 (E_RNA)
where:
Base-Base interactions energy: -738.608
where: short stacking energy: -321.693
Base-Backbone interact. energy: -0.065
local terms energy: -395.633946
where:
bonds (distance) C4'-P energy: -69.573
bonds (distance) P-C4' energy: -77.074
flat angles C4'-P-C4' energy: -77.877
flat angles P-C4'-P energy: -62.135
tors. eta vs tors. theta energy: -108.976
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -1110.046602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.046602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.174453 (E_RNA)
where:
Base-Base interactions energy: -723.583
where: short stacking energy: -300.680
Base-Backbone interact. energy: -1.092
local terms energy: -387.499129
where:
bonds (distance) C4'-P energy: -81.005
bonds (distance) P-C4' energy: -79.725
flat angles C4'-P-C4' energy: -76.615
flat angles P-C4'-P energy: -51.655
tors. eta vs tors. theta energy: -98.499
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: 6, replica: 1
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -1063.482697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.482697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.892923 (E_RNA)
where:
Base-Base interactions energy: -691.087
where: short stacking energy: -290.712
Base-Backbone interact. energy: -0.675
local terms energy: -373.131178
where:
bonds (distance) C4'-P energy: -72.408
bonds (distance) P-C4' energy: -63.120
flat angles C4'-P-C4' energy: -79.678
flat angles P-C4'-P energy: -52.569
tors. eta vs tors. theta energy: -105.357
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: 3
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -908.279482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.279482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.819334 (E_RNA)
where:
Base-Base interactions energy: -590.739
where: short stacking energy: -254.559
Base-Backbone interact. energy: -1.042
local terms energy: -319.038127
where:
bonds (distance) C4'-P energy: -62.294
bonds (distance) P-C4' energy: -65.494
flat angles C4'-P-C4' energy: -65.970
flat angles P-C4'-P energy: -43.380
tors. eta vs tors. theta energy: -81.900
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -883.336441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.336441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.125999 (E_RNA)
where:
Base-Base interactions energy: -557.181
where: short stacking energy: -215.355
Base-Backbone interact. energy: 3.424
local terms energy: -333.368709
where:
bonds (distance) C4'-P energy: -73.558
bonds (distance) P-C4' energy: -67.875
flat angles C4'-P-C4' energy: -81.947
flat angles P-C4'-P energy: -42.915
tors. eta vs tors. theta energy: -67.073
Dist. restrs. and SS energy: 3.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -880.987844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.987844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.919048 (E_RNA)
where:
Base-Base interactions energy: -582.802
where: short stacking energy: -235.782
Base-Backbone interact. energy: -0.238
local terms energy: -315.879146
where:
bonds (distance) C4'-P energy: -60.861
bonds (distance) P-C4' energy: -76.614
flat angles C4'-P-C4' energy: -67.313
flat angles P-C4'-P energy: -42.486
tors. eta vs tors. theta energy: -68.606
Dist. restrs. and SS energy: 17.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -719.044920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.044920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.355856 (E_RNA)
where:
Base-Base interactions energy: -455.073
where: short stacking energy: -195.752
Base-Backbone interact. energy: -3.022
local terms energy: -276.260733
where:
bonds (distance) C4'-P energy: -72.433
bonds (distance) P-C4' energy: -56.918
flat angles C4'-P-C4' energy: -60.377
flat angles P-C4'-P energy: -39.835
tors. eta vs tors. theta energy: -46.697
Dist. restrs. and SS energy: 15.311 (S_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: -1278.592980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.592980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.625586 (E_RNA)
where:
Base-Base interactions energy: -860.346
where: short stacking energy: -345.680
Base-Backbone interact. energy: -3.689
local terms energy: -416.590639
where:
bonds (distance) C4'-P energy: -67.118
bonds (distance) P-C4' energy: -83.161
flat angles C4'-P-C4' energy: -90.989
flat angles P-C4'-P energy: -65.881
tors. eta vs tors. theta energy: -109.441
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1267.747556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.747556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.581914 (E_RNA)
where:
Base-Base interactions energy: -850.278
where: short stacking energy: -356.638
Base-Backbone interact. energy: -1.024
local terms energy: -417.280424
where:
bonds (distance) C4'-P energy: -74.307
bonds (distance) P-C4' energy: -72.471
flat angles C4'-P-C4' energy: -83.337
flat angles P-C4'-P energy: -60.967
tors. eta vs tors. theta energy: -126.198
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: 2
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1214.596874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.596874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.690044 (E_RNA)
where:
Base-Base interactions energy: -801.926
where: short stacking energy: -338.986
Base-Backbone interact. energy: -0.081
local terms energy: -413.683430
where:
bonds (distance) C4'-P energy: -78.353
bonds (distance) P-C4' energy: -74.129
flat angles C4'-P-C4' energy: -86.568
flat angles P-C4'-P energy: -53.103
tors. eta vs tors. theta energy: -121.530
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: 4, replica: 7
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1148.145684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.145684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.079646 (E_RNA)
where:
Base-Base interactions energy: -760.535
where: short stacking energy: -326.158
Base-Backbone interact. energy: -0.183
local terms energy: -391.361736
where:
bonds (distance) C4'-P energy: -73.854
bonds (distance) P-C4' energy: -78.700
flat angles C4'-P-C4' energy: -78.027
flat angles P-C4'-P energy: -47.114
tors. eta vs tors. theta energy: -113.666
Dist. restrs. and SS energy: 3.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -1085.156437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.156437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.383649 (E_RNA)
where:
Base-Base interactions energy: -717.173
where: short stacking energy: -298.236
Base-Backbone interact. energy: 1.256
local terms energy: -371.466667
where:
bonds (distance) C4'-P energy: -64.678
bonds (distance) P-C4' energy: -75.236
flat angles C4'-P-C4' energy: -73.939
flat angles P-C4'-P energy: -60.631
tors. eta vs tors. theta energy: -96.982
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -1001.475568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.475568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.654788 (E_RNA)
where:
Base-Base interactions energy: -658.663
where: short stacking energy: -269.455
Base-Backbone interact. energy: 2.377
local terms energy: -349.368693
where:
bonds (distance) C4'-P energy: -70.497
bonds (distance) P-C4' energy: -64.081
flat angles C4'-P-C4' energy: -63.474
flat angles P-C4'-P energy: -51.533
tors. eta vs tors. theta energy: -99.784
Dist. restrs. and SS energy: 4.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -917.622238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.622238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.773124 (E_RNA)
where:
Base-Base interactions energy: -587.402
where: short stacking energy: -252.852
Base-Backbone interact. energy: 1.152
local terms energy: -337.522976
where:
bonds (distance) C4'-P energy: -71.339
bonds (distance) P-C4' energy: -55.270
flat angles C4'-P-C4' energy: -73.900
flat angles P-C4'-P energy: -54.700
tors. eta vs tors. theta energy: -82.313
Dist. restrs. and SS energy: 6.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -898.174600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.174600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.952336 (E_RNA)
where:
Base-Base interactions energy: -593.580
where: short stacking energy: -240.470
Base-Backbone interact. energy: -0.839
local terms energy: -309.533313
where:
bonds (distance) C4'-P energy: -51.444
bonds (distance) P-C4' energy: -72.204
flat angles C4'-P-C4' energy: -59.510
flat angles P-C4'-P energy: -47.849
tors. eta vs tors. theta energy: -78.526
Dist. restrs. and SS energy: 5.778 (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: 8
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -874.554075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.554075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.822941 (E_RNA)
where:
Base-Base interactions energy: -557.735
where: short stacking energy: -243.563
Base-Backbone interact. energy: -1.102
local terms energy: -331.985534
where:
bonds (distance) C4'-P energy: -53.597
bonds (distance) P-C4' energy: -74.031
flat angles C4'-P-C4' energy: -80.447
flat angles P-C4'-P energy: -53.575
tors. eta vs tors. theta energy: -70.336
Dist. restrs. and SS energy: 16.269 (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: 10
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -800.555424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.555424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.908963 (E_RNA)
where:
Base-Base interactions energy: -531.230
where: short stacking energy: -223.645
Base-Backbone interact. energy: -0.995
local terms energy: -284.683300
where:
bonds (distance) C4'-P energy: -57.492
bonds (distance) P-C4' energy: -67.870
flat angles C4'-P-C4' energy: -62.450
flat angles P-C4'-P energy: -37.481
tors. eta vs tors. theta energy: -59.391
Dist. restrs. and SS energy: 16.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1301.049224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.049224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.018408 (E_RNA)
where:
Base-Base interactions energy: -857.519
where: short stacking energy: -368.755
Base-Backbone interact. energy: -0.494
local terms energy: -446.005676
where:
bonds (distance) C4'-P energy: -77.545
bonds (distance) P-C4' energy: -83.766
flat angles C4'-P-C4' energy: -89.294
flat angles P-C4'-P energy: -62.336
tors. eta vs tors. theta energy: -133.064
Dist. restrs. and SS energy: 2.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1263.700355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.700355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.203998 (E_RNA)
where:
Base-Base interactions energy: -836.547
where: short stacking energy: -351.263
Base-Backbone interact. energy: -0.948
local terms energy: -427.708475
where:
bonds (distance) C4'-P energy: -76.791
bonds (distance) P-C4' energy: -80.921
flat angles C4'-P-C4' energy: -83.890
flat angles P-C4'-P energy: -61.830
tors. eta vs tors. theta energy: -124.277
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1213.936255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.936255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.139170 (E_RNA)
where:
Base-Base interactions energy: -821.046
where: short stacking energy: -346.118
Base-Backbone interact. energy: 2.367
local terms energy: -396.460536
where:
bonds (distance) C4'-P energy: -76.412
bonds (distance) P-C4' energy: -61.595
flat angles C4'-P-C4' energy: -87.551
flat angles P-C4'-P energy: -58.933
tors. eta vs tors. theta energy: -111.969
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1130.092351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.092351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.518795 (E_RNA)
where:
Base-Base interactions energy: -726.696
where: short stacking energy: -314.094
Base-Backbone interact. energy: -0.063
local terms energy: -406.759003
where:
bonds (distance) C4'-P energy: -82.337
bonds (distance) P-C4' energy: -71.548
flat angles C4'-P-C4' energy: -84.263
flat angles P-C4'-P energy: -59.432
tors. eta vs tors. theta energy: -109.178
Dist. restrs. and SS energy: 3.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -1113.191830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.191830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.548854 (E_RNA)
where:
Base-Base interactions energy: -755.443
where: short stacking energy: -320.527
Base-Backbone interact. energy: 0.084
local terms energy: -359.189784
where:
bonds (distance) C4'-P energy: -58.067
bonds (distance) P-C4' energy: -74.044
flat angles C4'-P-C4' energy: -73.331
flat angles P-C4'-P energy: -53.016
tors. eta vs tors. theta energy: -100.733
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -1021.448785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.448785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.689950 (E_RNA)
where:
Base-Base interactions energy: -664.585
where: short stacking energy: -259.662
Base-Backbone interact. energy: 1.792
local terms energy: -361.896744
where:
bonds (distance) C4'-P energy: -69.039
bonds (distance) P-C4' energy: -67.914
flat angles C4'-P-C4' energy: -82.909
flat angles P-C4'-P energy: -52.232
tors. eta vs tors. theta energy: -89.803
Dist. restrs. and SS energy: 3.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -954.644188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.644188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.678521 (E_RNA)
where:
Base-Base interactions energy: -634.701
where: short stacking energy: -251.159
Base-Backbone interact. energy: -0.721
local terms energy: -324.256541
where:
bonds (distance) C4'-P energy: -62.300
bonds (distance) P-C4' energy: -56.769
flat angles C4'-P-C4' energy: -71.636
flat angles P-C4'-P energy: -54.719
tors. eta vs tors. theta energy: -78.834
Dist. restrs. and SS energy: 5.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -865.160614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.160614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.478287 (E_RNA)
where:
Base-Base interactions energy: -545.433
where: short stacking energy: -222.537
Base-Backbone interact. energy: -0.091
local terms energy: -331.953920
where:
bonds (distance) C4'-P energy: -80.989
bonds (distance) P-C4' energy: -63.967
flat angles C4'-P-C4' energy: -70.625
flat angles P-C4'-P energy: -48.675
tors. eta vs tors. theta energy: -67.698
Dist. restrs. and SS energy: 12.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -821.394230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.394230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.271195 (E_RNA)
where:
Base-Base interactions energy: -534.369
where: short stacking energy: -212.663
Base-Backbone interact. energy: -3.292
local terms energy: -293.610446
where:
bonds (distance) C4'-P energy: -70.955
bonds (distance) P-C4' energy: -67.300
flat angles C4'-P-C4' energy: -66.945
flat angles P-C4'-P energy: -30.548
tors. eta vs tors. theta energy: -57.863
Dist. restrs. and SS energy: 9.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -803.706242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.706242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.111957 (E_RNA)
where:
Base-Base interactions energy: -548.558
where: short stacking energy: -206.046
Base-Backbone interact. energy: -0.690
local terms energy: -269.863577
where:
bonds (distance) C4'-P energy: -36.580
bonds (distance) P-C4' energy: -59.281
flat angles C4'-P-C4' energy: -62.358
flat angles P-C4'-P energy: -44.458
tors. eta vs tors. theta energy: -67.186
Dist. restrs. and SS energy: 15.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1311.428558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.428558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.609460 (E_RNA)
where:
Base-Base interactions energy: -857.466
where: short stacking energy: -377.902
Base-Backbone interact. energy: -1.121
local terms energy: -456.022077
where:
bonds (distance) C4'-P energy: -86.021
bonds (distance) P-C4' energy: -77.190
flat angles C4'-P-C4' energy: -94.971
flat angles P-C4'-P energy: -64.510
tors. eta vs tors. theta energy: -133.331
Dist. restrs. and SS energy: 3.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1233.787119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.787119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.006763 (E_RNA)
where:
Base-Base interactions energy: -815.332
where: short stacking energy: -344.852
Base-Backbone interact. energy: 0.281
local terms energy: -419.955678
where:
bonds (distance) C4'-P energy: -72.862
bonds (distance) P-C4' energy: -80.916
flat angles C4'-P-C4' energy: -93.091
flat angles P-C4'-P energy: -58.050
tors. eta vs tors. theta energy: -115.036
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: 3, replica: 2
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1206.850381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.850381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.313443 (E_RNA)
where:
Base-Base interactions energy: -780.746
where: short stacking energy: -348.388
Base-Backbone interact. energy: 1.039
local terms energy: -429.606972
where:
bonds (distance) C4'-P energy: -75.692
bonds (distance) P-C4' energy: -77.256
flat angles C4'-P-C4' energy: -93.674
flat angles P-C4'-P energy: -62.952
tors. eta vs tors. theta energy: -120.033
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1166.220402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.220402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.926992 (E_RNA)
where:
Base-Base interactions energy: -756.653
where: short stacking energy: -323.241
Base-Backbone interact. energy: -0.430
local terms energy: -415.844299
where:
bonds (distance) C4'-P energy: -70.569
bonds (distance) P-C4' energy: -85.229
flat angles C4'-P-C4' energy: -79.223
flat angles P-C4'-P energy: -67.964
tors. eta vs tors. theta energy: -112.859
Dist. restrs. and SS energy: 6.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -1108.079018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.079018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.723501 (E_RNA)
where:
Base-Base interactions energy: -746.960
where: short stacking energy: -327.947
Base-Backbone interact. energy: 2.498
local terms energy: -364.261017
where:
bonds (distance) C4'-P energy: -60.574
bonds (distance) P-C4' energy: -66.477
flat angles C4'-P-C4' energy: -71.567
flat angles P-C4'-P energy: -57.803
tors. eta vs tors. theta energy: -107.840
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: 6, replica: 3
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -1020.427155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.427155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.605241 (E_RNA)
where:
Base-Base interactions energy: -672.980
where: short stacking energy: -281.141
Base-Backbone interact. energy: -0.292
local terms energy: -353.333432
where:
bonds (distance) C4'-P energy: -77.949
bonds (distance) P-C4' energy: -61.852
flat angles C4'-P-C4' energy: -65.967
flat angles P-C4'-P energy: -56.862
tors. eta vs tors. theta energy: -90.703
Dist. restrs. and SS energy: 6.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -998.887003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.887003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.597452 (E_RNA)
where:
Base-Base interactions energy: -668.332
where: short stacking energy: -266.586
Base-Backbone interact. energy: -0.639
local terms energy: -331.625914
where:
bonds (distance) C4'-P energy: -69.250
bonds (distance) P-C4' energy: -67.130
flat angles C4'-P-C4' energy: -57.999
flat angles P-C4'-P energy: -44.677
tors. eta vs tors. theta energy: -92.570
Dist. restrs. and SS energy: 1.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -910.269085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.269085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.364558 (E_RNA)
where:
Base-Base interactions energy: -586.654
where: short stacking energy: -240.453
Base-Backbone interact. energy: -1.388
local terms energy: -328.322583
where:
bonds (distance) C4'-P energy: -67.328
bonds (distance) P-C4' energy: -63.794
flat angles C4'-P-C4' energy: -69.415
flat angles P-C4'-P energy: -55.243
tors. eta vs tors. theta energy: -72.543
Dist. restrs. and SS energy: 6.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -813.463034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.463034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.247825 (E_RNA)
where:
Base-Base interactions energy: -539.443
where: short stacking energy: -209.255
Base-Backbone interact. energy: -2.152
local terms energy: -282.653356
where:
bonds (distance) C4'-P energy: -54.239
bonds (distance) P-C4' energy: -72.682
flat angles C4'-P-C4' energy: -50.873
flat angles P-C4'-P energy: -38.603
tors. eta vs tors. theta energy: -66.256
Dist. restrs. and SS energy: 10.785 (S_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: 297
Temperature: 1.350000
Total energy: -773.161773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.161773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.798898 (E_RNA)
where:
Base-Base interactions energy: -511.259
where: short stacking energy: -202.245
Base-Backbone interact. energy: 0.423
local terms energy: -272.962988
where:
bonds (distance) C4'-P energy: -58.395
bonds (distance) P-C4' energy: -46.940
flat angles C4'-P-C4' energy: -62.476
flat angles P-C4'-P energy: -51.010
tors. eta vs tors. theta energy: -54.142
Dist. restrs. and SS energy: 10.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1298.421670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.421670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.469303 (E_RNA)
where:
Base-Base interactions energy: -853.461
where: short stacking energy: -365.676
Base-Backbone interact. energy: -0.433
local terms energy: -445.576038
where:
bonds (distance) C4'-P energy: -83.412
bonds (distance) P-C4' energy: -77.717
flat angles C4'-P-C4' energy: -90.391
flat angles P-C4'-P energy: -68.792
tors. eta vs tors. theta energy: -125.264
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1248.769023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.769023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.980278 (E_RNA)
where:
Base-Base interactions energy: -821.349
where: short stacking energy: -342.381
Base-Backbone interact. energy: -1.339
local terms energy: -427.292443
where:
bonds (distance) C4'-P energy: -77.343
bonds (distance) P-C4' energy: -83.497
flat angles C4'-P-C4' energy: -85.734
flat angles P-C4'-P energy: -64.172
tors. eta vs tors. theta energy: -116.546
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: 3, replica: 2
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1200.804590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.804590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.798091 (E_RNA)
where:
Base-Base interactions energy: -796.574
where: short stacking energy: -341.313
Base-Backbone interact. energy: -2.401
local terms energy: -402.823991
where:
bonds (distance) C4'-P energy: -76.468
bonds (distance) P-C4' energy: -64.167
flat angles C4'-P-C4' energy: -91.700
flat angles P-C4'-P energy: -54.576
tors. eta vs tors. theta energy: -115.913
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1146.505229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.505229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.288171 (E_RNA)
where:
Base-Base interactions energy: -770.942
where: short stacking energy: -323.320
Base-Backbone interact. energy: 2.573
local terms energy: -379.919981
where:
bonds (distance) C4'-P energy: -68.560
bonds (distance) P-C4' energy: -71.498
flat angles C4'-P-C4' energy: -80.131
flat angles P-C4'-P energy: -52.952
tors. eta vs tors. theta energy: -106.778
Dist. restrs. and SS energy: 1.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -1130.145290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.145290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.224149 (E_RNA)
where:
Base-Base interactions energy: -743.226
where: short stacking energy: -312.792
Base-Backbone interact. energy: -0.651
local terms energy: -388.347294
where:
bonds (distance) C4'-P energy: -70.469
bonds (distance) P-C4' energy: -74.000
flat angles C4'-P-C4' energy: -89.478
flat angles P-C4'-P energy: -49.075
tors. eta vs tors. theta energy: -105.326
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -971.287199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.287199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.240626 (E_RNA)
where:
Base-Base interactions energy: -647.991
where: short stacking energy: -265.744
Base-Backbone interact. energy: -0.216
local terms energy: -330.034305
where:
bonds (distance) C4'-P energy: -63.491
bonds (distance) P-C4' energy: -73.465
flat angles C4'-P-C4' energy: -64.406
flat angles P-C4'-P energy: -48.011
tors. eta vs tors. theta energy: -80.661
Dist. restrs. and SS energy: 6.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -935.313955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.313955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.384342 (E_RNA)
where:
Base-Base interactions energy: -598.062
where: short stacking energy: -256.402
Base-Backbone interact. energy: -1.185
local terms energy: -341.137638
where:
bonds (distance) C4'-P energy: -63.244
bonds (distance) P-C4' energy: -78.193
flat angles C4'-P-C4' energy: -70.439
flat angles P-C4'-P energy: -46.966
tors. eta vs tors. theta energy: -82.296
Dist. restrs. and SS energy: 5.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -943.162034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.162034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.130658 (E_RNA)
where:
Base-Base interactions energy: -630.253
where: short stacking energy: -256.693
Base-Backbone interact. energy: -1.644
local terms energy: -315.233565
where:
bonds (distance) C4'-P energy: -61.865
bonds (distance) P-C4' energy: -64.192
flat angles C4'-P-C4' energy: -68.932
flat angles P-C4'-P energy: -32.149
tors. eta vs tors. theta energy: -88.095
Dist. restrs. and SS energy: 3.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -792.680825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.680825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.430692 (E_RNA)
where:
Base-Base interactions energy: -522.991
where: short stacking energy: -234.368
Base-Backbone interact. energy: 8.046
local terms energy: -295.485801
where:
bonds (distance) C4'-P energy: -64.656
bonds (distance) P-C4' energy: -53.878
flat angles C4'-P-C4' energy: -67.586
flat angles P-C4'-P energy: -47.281
tors. eta vs tors. theta energy: -62.086
Dist. restrs. and SS energy: 17.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -746.886489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.886489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.823892 (E_RNA)
where:
Base-Base interactions energy: -494.016
where: short stacking energy: -203.036
Base-Backbone interact. energy: 0.956
local terms energy: -272.763851
where:
bonds (distance) C4'-P energy: -62.214
bonds (distance) P-C4' energy: -50.410
flat angles C4'-P-C4' energy: -62.868
flat angles P-C4'-P energy: -41.197
tors. eta vs tors. theta energy: -56.075
Dist. restrs. and SS energy: 18.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1299.746847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.746847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.786151 (E_RNA)
where:
Base-Base interactions energy: -857.428
where: short stacking energy: -377.082
Base-Backbone interact. energy: -1.008
local terms energy: -442.349674
where:
bonds (distance) C4'-P energy: -79.856
bonds (distance) P-C4' energy: -76.053
flat angles C4'-P-C4' energy: -89.695
flat angles P-C4'-P energy: -67.853
tors. eta vs tors. theta energy: -128.893
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: 2, replica: 9
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1288.044733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.044733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.953841 (E_RNA)
where:
Base-Base interactions energy: -864.915
where: short stacking energy: -339.872
Base-Backbone interact. energy: 0.123
local terms energy: -426.161822
where:
bonds (distance) C4'-P energy: -61.805
bonds (distance) P-C4' energy: -81.081
flat angles C4'-P-C4' energy: -93.359
flat angles P-C4'-P energy: -67.654
tors. eta vs tors. theta energy: -122.262
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1219.370250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.370250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.924660 (E_RNA)
where:
Base-Base interactions energy: -801.360
where: short stacking energy: -352.285
Base-Backbone interact. energy: -0.926
local terms energy: -417.638409
where:
bonds (distance) C4'-P energy: -68.589
bonds (distance) P-C4' energy: -69.738
flat angles C4'-P-C4' energy: -89.529
flat angles P-C4'-P energy: -61.105
tors. eta vs tors. theta energy: -128.677
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1113.167602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.167602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.252180 (E_RNA)
where:
Base-Base interactions energy: -746.464
where: short stacking energy: -304.340
Base-Backbone interact. energy: -1.084
local terms energy: -366.704558
where:
bonds (distance) C4'-P energy: -62.757
bonds (distance) P-C4' energy: -62.153
flat angles C4'-P-C4' energy: -83.740
flat angles P-C4'-P energy: -59.758
tors. eta vs tors. theta energy: -98.296
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: 5, replica: 7
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -1124.309770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.309770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.829092 (E_RNA)
where:
Base-Base interactions energy: -740.556
where: short stacking energy: -290.238
Base-Backbone interact. energy: 0.829
local terms energy: -386.102095
where:
bonds (distance) C4'-P energy: -77.645
bonds (distance) P-C4' energy: -75.516
flat angles C4'-P-C4' energy: -77.989
flat angles P-C4'-P energy: -51.478
tors. eta vs tors. theta energy: -103.474
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -1008.024720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.024720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.353093 (E_RNA)
where:
Base-Base interactions energy: -669.939
where: short stacking energy: -271.850
Base-Backbone interact. energy: -0.117
local terms energy: -344.296812
where:
bonds (distance) C4'-P energy: -65.289
bonds (distance) P-C4' energy: -75.821
flat angles C4'-P-C4' energy: -70.206
flat angles P-C4'-P energy: -47.999
tors. eta vs tors. theta energy: -84.981
Dist. restrs. and SS energy: 6.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -973.284329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.284329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.060088 (E_RNA)
where:
Base-Base interactions energy: -646.967
where: short stacking energy: -262.300
Base-Backbone interact. energy: 4.610
local terms energy: -335.703008
where:
bonds (distance) C4'-P energy: -57.852
bonds (distance) P-C4' energy: -61.971
flat angles C4'-P-C4' energy: -76.988
flat angles P-C4'-P energy: -54.430
tors. eta vs tors. theta energy: -84.463
Dist. restrs. and SS energy: 4.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -931.627966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.627966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.585031 (E_RNA)
where:
Base-Base interactions energy: -605.352
where: short stacking energy: -247.032
Base-Backbone interact. energy: 0.277
local terms energy: -329.509716
where:
bonds (distance) C4'-P energy: -60.886
bonds (distance) P-C4' energy: -77.020
flat angles C4'-P-C4' energy: -72.223
flat angles P-C4'-P energy: -47.597
tors. eta vs tors. theta energy: -71.783
Dist. restrs. and SS energy: 2.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -814.007366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.007366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.856984 (E_RNA)
where:
Base-Base interactions energy: -531.244
where: short stacking energy: -209.109
Base-Backbone interact. energy: 1.664
local terms energy: -297.277707
where:
bonds (distance) C4'-P energy: -48.993
bonds (distance) P-C4' energy: -76.598
flat angles C4'-P-C4' energy: -71.047
flat angles P-C4'-P energy: -40.660
tors. eta vs tors. theta energy: -59.980
Dist. restrs. and SS energy: 12.850 (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: 10
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -761.446580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.446580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.729207 (E_RNA)
where:
Base-Base interactions energy: -495.271
where: short stacking energy: -196.910
Base-Backbone interact. energy: -2.596
local terms energy: -277.862194
where:
bonds (distance) C4'-P energy: -54.760
bonds (distance) P-C4' energy: -65.647
flat angles C4'-P-C4' energy: -63.970
flat angles P-C4'-P energy: -41.050
tors. eta vs tors. theta energy: -52.434
Dist. restrs. and SS energy: 14.283 (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: 300
Temperature: 0.900000
Total energy: -1304.816126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.816126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.803665 (E_RNA)
where:
Base-Base interactions energy: -884.797
where: short stacking energy: -346.986
Base-Backbone interact. energy: -1.770
local terms energy: -419.237550
where:
bonds (distance) C4'-P energy: -77.005
bonds (distance) P-C4' energy: -81.037
flat angles C4'-P-C4' energy: -94.111
flat angles P-C4'-P energy: -50.470
tors. eta vs tors. theta energy: -116.614
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: 2, replica: 5
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1271.366098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.366098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.350327 (E_RNA)
where:
Base-Base interactions energy: -847.538
where: short stacking energy: -358.393
Base-Backbone interact. energy: -0.717
local terms energy: -424.095302
where:
bonds (distance) C4'-P energy: -85.492
bonds (distance) P-C4' energy: -65.375
flat angles C4'-P-C4' energy: -86.743
flat angles P-C4'-P energy: -62.633
tors. eta vs tors. theta energy: -123.853
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1182.833378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.833378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.110036 (E_RNA)
where:
Base-Base interactions energy: -782.427
where: short stacking energy: -326.178
Base-Backbone interact. energy: -0.567
local terms energy: -402.116857
where:
bonds (distance) C4'-P energy: -70.347
bonds (distance) P-C4' energy: -73.545
flat angles C4'-P-C4' energy: -82.859
flat angles P-C4'-P energy: -63.556
tors. eta vs tors. theta energy: -111.811
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1149.777021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.777021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.050878 (E_RNA)
where:
Base-Base interactions energy: -755.064
where: short stacking energy: -327.501
Base-Backbone interact. energy: -0.176
local terms energy: -396.810750
where:
bonds (distance) C4'-P energy: -62.276
bonds (distance) P-C4' energy: -77.959
flat angles C4'-P-C4' energy: -78.888
flat angles P-C4'-P energy: -66.929
tors. eta vs tors. theta energy: -110.760
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -1091.866075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.866075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.625470 (E_RNA)
where:
Base-Base interactions energy: -725.840
where: short stacking energy: -286.437
Base-Backbone interact. energy: -2.385
local terms energy: -365.400076
where:
bonds (distance) C4'-P energy: -63.520
bonds (distance) P-C4' energy: -64.310
flat angles C4'-P-C4' energy: -82.751
flat angles P-C4'-P energy: -53.305
tors. eta vs tors. theta energy: -101.515
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -1024.327714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.327714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.613370 (E_RNA)
where:
Base-Base interactions energy: -678.808
where: short stacking energy: -279.922
Base-Backbone interact. energy: 2.115
local terms energy: -357.920020
where:
bonds (distance) C4'-P energy: -65.371
bonds (distance) P-C4' energy: -63.618
flat angles C4'-P-C4' energy: -75.626
flat angles P-C4'-P energy: -56.587
tors. eta vs tors. theta energy: -96.717
Dist. restrs. and SS energy: 10.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -931.468061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.468061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.710710 (E_RNA)
where:
Base-Base interactions energy: -612.155
where: short stacking energy: -243.430
Base-Backbone interact. energy: -1.911
local terms energy: -321.645379
where:
bonds (distance) C4'-P energy: -73.035
bonds (distance) P-C4' energy: -60.376
flat angles C4'-P-C4' energy: -72.329
flat angles P-C4'-P energy: -44.323
tors. eta vs tors. theta energy: -71.581
Dist. restrs. and SS energy: 4.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -904.570487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.570487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.545719 (E_RNA)
where:
Base-Base interactions energy: -602.818
where: short stacking energy: -244.210
Base-Backbone interact. energy: -1.542
local terms energy: -306.185423
where:
bonds (distance) C4'-P energy: -65.159
bonds (distance) P-C4' energy: -58.433
flat angles C4'-P-C4' energy: -61.522
flat angles P-C4'-P energy: -44.723
tors. eta vs tors. theta energy: -76.349
Dist. restrs. and SS energy: 5.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -864.209828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.209828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.050631 (E_RNA)
where:
Base-Base interactions energy: -557.713
where: short stacking energy: -226.973
Base-Backbone interact. energy: 1.836
local terms energy: -311.174065
where:
bonds (distance) C4'-P energy: -69.942
bonds (distance) P-C4' energy: -58.836
flat angles C4'-P-C4' energy: -68.995
flat angles P-C4'-P energy: -39.682
tors. eta vs tors. theta energy: -73.720
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -732.801459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.801459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.323123 (E_RNA)
where:
Base-Base interactions energy: -458.856
where: short stacking energy: -173.578
Base-Backbone interact. energy: -0.115
local terms energy: -281.352528
where:
bonds (distance) C4'-P energy: -70.328
bonds (distance) P-C4' energy: -71.319
flat angles C4'-P-C4' energy: -63.702
flat angles P-C4'-P energy: -26.751
tors. eta vs tors. theta energy: -49.253
Dist. restrs. and SS energy: 7.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1299.448405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.448405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.131640 (E_RNA)
where:
Base-Base interactions energy: -874.301
where: short stacking energy: -349.620
Base-Backbone interact. energy: 0.439
local terms energy: -428.270303
where:
bonds (distance) C4'-P energy: -72.765
bonds (distance) P-C4' energy: -81.993
flat angles C4'-P-C4' energy: -90.852
flat angles P-C4'-P energy: -64.951
tors. eta vs tors. theta energy: -117.709
Dist. restrs. and SS energy: 2.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1279.479987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.479987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.121925 (E_RNA)
where:
Base-Base interactions energy: -840.972
where: short stacking energy: -353.997
Base-Backbone interact. energy: -0.404
local terms energy: -438.746018
where:
bonds (distance) C4'-P energy: -82.595
bonds (distance) P-C4' energy: -79.041
flat angles C4'-P-C4' energy: -88.219
flat angles P-C4'-P energy: -56.604
tors. eta vs tors. theta energy: -132.287
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: 3, replica: 2
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1213.911474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.911474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.052199 (E_RNA)
where:
Base-Base interactions energy: -798.761
where: short stacking energy: -327.919
Base-Backbone interact. energy: -1.055
local terms energy: -415.235963
where:
bonds (distance) C4'-P energy: -80.816
bonds (distance) P-C4' energy: -71.387
flat angles C4'-P-C4' energy: -85.233
flat angles P-C4'-P energy: -52.363
tors. eta vs tors. theta energy: -125.436
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: 4, replica: 4
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1125.611160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.611160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.625423 (E_RNA)
where:
Base-Base interactions energy: -738.000
where: short stacking energy: -289.797
Base-Backbone interact. energy: -2.012
local terms energy: -386.613231
where:
bonds (distance) C4'-P energy: -70.819
bonds (distance) P-C4' energy: -79.083
flat angles C4'-P-C4' energy: -84.618
flat angles P-C4'-P energy: -55.184
tors. eta vs tors. theta energy: -96.910
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: 5, replica: 7
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -1122.686963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.686963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.475658 (E_RNA)
where:
Base-Base interactions energy: -736.936
where: short stacking energy: -323.119
Base-Backbone interact. energy: -0.836
local terms energy: -385.702803
where:
bonds (distance) C4'-P energy: -66.148
bonds (distance) P-C4' energy: -67.185
flat angles C4'-P-C4' energy: -93.080
flat angles P-C4'-P energy: -52.718
tors. eta vs tors. theta energy: -106.572
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -984.711563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.711563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.778338 (E_RNA)
where:
Base-Base interactions energy: -636.722
where: short stacking energy: -261.414
Base-Backbone interact. energy: -0.602
local terms energy: -354.454460
where:
bonds (distance) C4'-P energy: -75.967
bonds (distance) P-C4' energy: -66.966
flat angles C4'-P-C4' energy: -80.404
flat angles P-C4'-P energy: -49.124
tors. eta vs tors. theta energy: -81.993
Dist. restrs. and SS energy: 7.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -917.005493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.005493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.089617 (E_RNA)
where:
Base-Base interactions energy: -600.158
where: short stacking energy: -237.323
Base-Backbone interact. energy: -1.254
local terms energy: -322.677447
where:
bonds (distance) C4'-P energy: -66.844
bonds (distance) P-C4' energy: -65.186
flat angles C4'-P-C4' energy: -77.124
flat angles P-C4'-P energy: -36.773
tors. eta vs tors. theta energy: -76.749
Dist. restrs. and SS energy: 7.084 (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: 8
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -958.470238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.470238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.827014 (E_RNA)
where:
Base-Base interactions energy: -644.360
where: short stacking energy: -248.446
Base-Backbone interact. energy: -2.044
local terms energy: -314.422950
where:
bonds (distance) C4'-P energy: -65.450
bonds (distance) P-C4' energy: -61.586
flat angles C4'-P-C4' energy: -75.927
flat angles P-C4'-P energy: -38.321
tors. eta vs tors. theta energy: -73.138
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: 1
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -856.525013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.525013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.472656 (E_RNA)
where:
Base-Base interactions energy: -557.767
where: short stacking energy: -218.675
Base-Backbone interact. energy: -0.359
local terms energy: -305.346919
where:
bonds (distance) C4'-P energy: -64.293
bonds (distance) P-C4' energy: -71.411
flat angles C4'-P-C4' energy: -73.939
flat angles P-C4'-P energy: -33.431
tors. eta vs tors. theta energy: -62.273
Dist. restrs. and SS energy: 6.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -772.666223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.666223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.093221 (E_RNA)
where:
Base-Base interactions energy: -482.821
where: short stacking energy: -193.912
Base-Backbone interact. energy: -0.437
local terms energy: -302.835395
where:
bonds (distance) C4'-P energy: -67.477
bonds (distance) P-C4' energy: -60.609
flat angles C4'-P-C4' energy: -76.655
flat angles P-C4'-P energy: -38.395
tors. eta vs tors. theta energy: -59.699
Dist. restrs. and SS energy: 13.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1310.461390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.461390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.266101 (E_RNA)
where:
Base-Base interactions energy: -865.282
where: short stacking energy: -346.667
Base-Backbone interact. energy: -2.718
local terms energy: -443.265803
where:
bonds (distance) C4'-P energy: -82.381
bonds (distance) P-C4' energy: -87.333
flat angles C4'-P-C4' energy: -91.676
flat angles P-C4'-P energy: -66.568
tors. eta vs tors. theta energy: -115.307
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: 5
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1259.068494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.068494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.939624 (E_RNA)
where:
Base-Base interactions energy: -819.864
where: short stacking energy: -339.579
Base-Backbone interact. energy: -1.113
local terms energy: -440.963443
where:
bonds (distance) C4'-P energy: -87.822
bonds (distance) P-C4' energy: -82.689
flat angles C4'-P-C4' energy: -83.367
flat angles P-C4'-P energy: -61.058
tors. eta vs tors. theta energy: -126.028
Dist. restrs. and SS energy: 2.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1198.172290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.172290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.404416 (E_RNA)
where:
Base-Base interactions energy: -801.315
where: short stacking energy: -344.451
Base-Backbone interact. energy: -0.479
local terms energy: -398.610466
where:
bonds (distance) C4'-P energy: -68.425
bonds (distance) P-C4' energy: -78.074
flat angles C4'-P-C4' energy: -81.102
flat angles P-C4'-P energy: -59.286
tors. eta vs tors. theta energy: -111.724
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1140.934195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.934195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.218600 (E_RNA)
where:
Base-Base interactions energy: -747.827
where: short stacking energy: -321.624
Base-Backbone interact. energy: 0.127
local terms energy: -396.518791
where:
bonds (distance) C4'-P energy: -73.556
bonds (distance) P-C4' energy: -74.292
flat angles C4'-P-C4' energy: -91.350
flat angles P-C4'-P energy: -51.791
tors. eta vs tors. theta energy: -105.530
Dist. restrs. and SS energy: 3.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1114.996006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.996006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.246091 (E_RNA)
where:
Base-Base interactions energy: -728.869
where: short stacking energy: -303.061
Base-Backbone interact. energy: -1.882
local terms energy: -385.495015
where:
bonds (distance) C4'-P energy: -74.643
bonds (distance) P-C4' energy: -64.065
flat angles C4'-P-C4' energy: -84.793
flat angles P-C4'-P energy: -60.680
tors. eta vs tors. theta energy: -101.314
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -1023.249893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.249893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.505343 (E_RNA)
where:
Base-Base interactions energy: -674.007
where: short stacking energy: -268.045
Base-Backbone interact. energy: -0.373
local terms energy: -352.125515
where:
bonds (distance) C4'-P energy: -74.863
bonds (distance) P-C4' energy: -73.474
flat angles C4'-P-C4' energy: -79.645
flat angles P-C4'-P energy: -45.197
tors. eta vs tors. theta energy: -78.947
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: 7, replica: 8
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -1022.256384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.256384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.464850 (E_RNA)
where:
Base-Base interactions energy: -654.551
where: short stacking energy: -271.578
Base-Backbone interact. energy: -0.670
local terms energy: -368.243663
where:
bonds (distance) C4'-P energy: -71.620
bonds (distance) P-C4' energy: -69.939
flat angles C4'-P-C4' energy: -86.550
flat angles P-C4'-P energy: -48.828
tors. eta vs tors. theta energy: -91.307
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: 6
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -913.449541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.449541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.161601 (E_RNA)
where:
Base-Base interactions energy: -590.977
where: short stacking energy: -232.352
Base-Backbone interact. energy: -2.197
local terms energy: -323.987228
where:
bonds (distance) C4'-P energy: -65.498
bonds (distance) P-C4' energy: -65.107
flat angles C4'-P-C4' energy: -75.528
flat angles P-C4'-P energy: -47.330
tors. eta vs tors. theta energy: -70.524
Dist. restrs. and SS energy: 3.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -858.617215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.617215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.838257 (E_RNA)
where:
Base-Base interactions energy: -544.624
where: short stacking energy: -230.347
Base-Backbone interact. energy: 0.243
local terms energy: -319.457506
where:
bonds (distance) C4'-P energy: -45.274
bonds (distance) P-C4' energy: -78.479
flat angles C4'-P-C4' energy: -65.707
flat angles P-C4'-P energy: -48.914
tors. eta vs tors. theta energy: -81.082
Dist. restrs. and SS energy: 5.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -728.960357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.960357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.534630 (E_RNA)
where:
Base-Base interactions energy: -451.078
where: short stacking energy: -187.942
Base-Backbone interact. energy: -0.994
local terms energy: -290.462247
where:
bonds (distance) C4'-P energy: -60.008
bonds (distance) P-C4' energy: -57.929
flat angles C4'-P-C4' energy: -74.426
flat angles P-C4'-P energy: -36.213
tors. eta vs tors. theta energy: -61.887
Dist. restrs. and SS energy: 13.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1296.925420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.925420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.831153 (E_RNA)
where:
Base-Base interactions energy: -879.967
where: short stacking energy: -341.061
Base-Backbone interact. energy: -3.419
local terms energy: -414.445430
where:
bonds (distance) C4'-P energy: -82.712
bonds (distance) P-C4' energy: -79.153
flat angles C4'-P-C4' energy: -81.378
flat angles P-C4'-P energy: -61.322
tors. eta vs tors. theta energy: -109.880
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: 2, replica: 5
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1239.448871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.448871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.365407 (E_RNA)
where:
Base-Base interactions energy: -795.127
where: short stacking energy: -354.735
Base-Backbone interact. energy: 0.317
local terms energy: -446.554832
where:
bonds (distance) C4'-P energy: -76.809
bonds (distance) P-C4' energy: -79.123
flat angles C4'-P-C4' energy: -96.978
flat angles P-C4'-P energy: -62.341
tors. eta vs tors. theta energy: -131.303
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: 3, replica: 2
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1200.206005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.206005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.884479 (E_RNA)
where:
Base-Base interactions energy: -797.309
where: short stacking energy: -349.250
Base-Backbone interact. energy: -1.121
local terms energy: -403.454458
where:
bonds (distance) C4'-P energy: -76.331
bonds (distance) P-C4' energy: -71.649
flat angles C4'-P-C4' energy: -85.172
flat angles P-C4'-P energy: -56.262
tors. eta vs tors. theta energy: -114.040
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1179.421280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.421280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.535743 (E_RNA)
where:
Base-Base interactions energy: -773.838
where: short stacking energy: -343.028
Base-Backbone interact. energy: 0.305
local terms energy: -408.002350
where:
bonds (distance) C4'-P energy: -69.621
bonds (distance) P-C4' energy: -64.558
flat angles C4'-P-C4' energy: -95.499
flat angles P-C4'-P energy: -59.483
tors. eta vs tors. theta energy: -118.840
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -1146.278428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.278428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.355015 (E_RNA)
where:
Base-Base interactions energy: -750.917
where: short stacking energy: -309.710
Base-Backbone interact. energy: 0.997
local terms energy: -398.435857
where:
bonds (distance) C4'-P energy: -82.493
bonds (distance) P-C4' energy: -72.490
flat angles C4'-P-C4' energy: -84.046
flat angles P-C4'-P energy: -52.766
tors. eta vs tors. theta energy: -106.641
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -1037.147999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.147999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.621484 (E_RNA)
where:
Base-Base interactions energy: -702.623
where: short stacking energy: -276.234
Base-Backbone interact. energy: -1.980
local terms energy: -336.018275
where:
bonds (distance) C4'-P energy: -65.375
bonds (distance) P-C4' energy: -69.063
flat angles C4'-P-C4' energy: -76.636
flat angles P-C4'-P energy: -44.733
tors. eta vs tors. theta energy: -80.211
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -957.529434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.529434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.856790 (E_RNA)
where:
Base-Base interactions energy: -627.130
where: short stacking energy: -261.260
Base-Backbone interact. energy: -0.679
local terms energy: -333.047778
where:
bonds (distance) C4'-P energy: -58.131
bonds (distance) P-C4' energy: -71.209
flat angles C4'-P-C4' energy: -78.203
flat angles P-C4'-P energy: -43.747
tors. eta vs tors. theta energy: -81.757
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: 8, replica: 6
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -902.718744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.718744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.724473 (E_RNA)
where:
Base-Base interactions energy: -582.398
where: short stacking energy: -240.630
Base-Backbone interact. energy: -0.082
local terms energy: -329.244532
where:
bonds (distance) C4'-P energy: -63.883
bonds (distance) P-C4' energy: -71.841
flat angles C4'-P-C4' energy: -69.346
flat angles P-C4'-P energy: -49.025
tors. eta vs tors. theta energy: -75.149
Dist. restrs. and SS energy: 9.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -865.038152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.038152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.903549 (E_RNA)
where:
Base-Base interactions energy: -555.779
where: short stacking energy: -213.775
Base-Backbone interact. energy: -0.894
local terms energy: -310.230774
where:
bonds (distance) C4'-P energy: -60.375
bonds (distance) P-C4' energy: -67.866
flat angles C4'-P-C4' energy: -72.328
flat angles P-C4'-P energy: -44.482
tors. eta vs tors. theta energy: -65.181
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -783.299966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.299966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.929793 (E_RNA)
where:
Base-Base interactions energy: -513.676
where: short stacking energy: -225.619
Base-Backbone interact. energy: -0.246
local terms energy: -283.007382
where:
bonds (distance) C4'-P energy: -68.858
bonds (distance) P-C4' energy: -69.864
flat angles C4'-P-C4' energy: -58.913
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -64.649
Dist. restrs. and SS energy: 13.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1284.461368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.461368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.766938 (E_RNA)
where:
Base-Base interactions energy: -868.809
where: short stacking energy: -338.459
Base-Backbone interact. energy: -1.260
local terms energy: -415.697457
where:
bonds (distance) C4'-P energy: -83.525
bonds (distance) P-C4' energy: -79.423
flat angles C4'-P-C4' energy: -83.212
flat angles P-C4'-P energy: -63.192
tors. eta vs tors. theta energy: -106.345
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1277.193480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.193480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.312016 (E_RNA)
where:
Base-Base interactions energy: -851.588
where: short stacking energy: -368.559
Base-Backbone interact. energy: -0.097
local terms energy: -426.627067
where:
bonds (distance) C4'-P energy: -67.558
bonds (distance) P-C4' energy: -76.546
flat angles C4'-P-C4' energy: -90.925
flat angles P-C4'-P energy: -58.298
tors. eta vs tors. theta energy: -133.300
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: 3, replica: 2
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1200.912750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.912750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.664437 (E_RNA)
where:
Base-Base interactions energy: -794.229
where: short stacking energy: -336.683
Base-Backbone interact. energy: -1.182
local terms energy: -407.253671
where:
bonds (distance) C4'-P energy: -73.547
bonds (distance) P-C4' energy: -73.287
flat angles C4'-P-C4' energy: -89.239
flat angles P-C4'-P energy: -54.252
tors. eta vs tors. theta energy: -116.929
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: 4, replica: 7
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1179.488809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.488809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.310976 (E_RNA)
where:
Base-Base interactions energy: -773.457
where: short stacking energy: -326.838
Base-Backbone interact. energy: -1.021
local terms energy: -407.832837
where:
bonds (distance) C4'-P energy: -72.518
bonds (distance) P-C4' energy: -66.590
flat angles C4'-P-C4' energy: -90.981
flat angles P-C4'-P energy: -59.102
tors. eta vs tors. theta energy: -118.642
Dist. restrs. and SS energy: 2.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -1089.731815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.731815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.482960 (E_RNA)
where:
Base-Base interactions energy: -725.788
where: short stacking energy: -298.071
Base-Backbone interact. energy: 1.109
local terms energy: -366.803302
where:
bonds (distance) C4'-P energy: -75.155
bonds (distance) P-C4' energy: -75.491
flat angles C4'-P-C4' energy: -76.260
flat angles P-C4'-P energy: -54.847
tors. eta vs tors. theta energy: -85.050
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -1080.351525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.351525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.761145 (E_RNA)
where:
Base-Base interactions energy: -698.785
where: short stacking energy: -286.015
Base-Backbone interact. energy: -1.194
local terms energy: -382.781292
where:
bonds (distance) C4'-P energy: -71.818
bonds (distance) P-C4' energy: -71.698
flat angles C4'-P-C4' energy: -86.067
flat angles P-C4'-P energy: -47.549
tors. eta vs tors. theta energy: -105.649
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: 7, replica: 8
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -932.675982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.675982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.123164 (E_RNA)
where:
Base-Base interactions energy: -620.595
where: short stacking energy: -253.166
Base-Backbone interact. energy: -1.341
local terms energy: -321.186717
where:
bonds (distance) C4'-P energy: -61.356
bonds (distance) P-C4' energy: -65.981
flat angles C4'-P-C4' energy: -76.161
flat angles P-C4'-P energy: -42.977
tors. eta vs tors. theta energy: -74.711
Dist. restrs. and SS energy: 10.447 (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: 6
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -885.369990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.369990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.996935 (E_RNA)
where:
Base-Base interactions energy: -574.376
where: short stacking energy: -220.188
Base-Backbone interact. energy: -1.318
local terms energy: -316.302653
where:
bonds (distance) C4'-P energy: -60.327
bonds (distance) P-C4' energy: -70.034
flat angles C4'-P-C4' energy: -85.781
flat angles P-C4'-P energy: -31.161
tors. eta vs tors. theta energy: -69.000
Dist. restrs. and SS energy: 6.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -840.091914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.091914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.393449 (E_RNA)
where:
Base-Base interactions energy: -567.900
where: short stacking energy: -227.699
Base-Backbone interact. energy: -0.207
local terms energy: -286.285901
where:
bonds (distance) C4'-P energy: -66.242
bonds (distance) P-C4' energy: -61.269
flat angles C4'-P-C4' energy: -50.434
flat angles P-C4'-P energy: -40.754
tors. eta vs tors. theta energy: -67.587
Dist. restrs. and SS energy: 14.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -837.549867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.549867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.432658 (E_RNA)
where:
Base-Base interactions energy: -545.791
where: short stacking energy: -226.990
Base-Backbone interact. energy: 0.067
local terms energy: -300.708129
where:
bonds (distance) C4'-P energy: -58.376
bonds (distance) P-C4' energy: -54.686
flat angles C4'-P-C4' energy: -71.541
flat angles P-C4'-P energy: -44.169
tors. eta vs tors. theta energy: -71.935
Dist. restrs. and SS energy: 8.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1302.542989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.542989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.233830 (E_RNA)
where:
Base-Base interactions energy: -854.405
where: short stacking energy: -359.453
Base-Backbone interact. energy: -1.734
local terms energy: -447.094823
where:
bonds (distance) C4'-P energy: -86.389
bonds (distance) P-C4' energy: -87.084
flat angles C4'-P-C4' energy: -94.867
flat angles P-C4'-P energy: -56.418
tors. eta vs tors. theta energy: -122.337
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1264.382557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.382557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.970216 (E_RNA)
where:
Base-Base interactions energy: -841.346
where: short stacking energy: -359.910
Base-Backbone interact. energy: 0.819
local terms energy: -425.442667
where:
bonds (distance) C4'-P energy: -77.324
bonds (distance) P-C4' energy: -72.545
flat angles C4'-P-C4' energy: -84.881
flat angles P-C4'-P energy: -60.538
tors. eta vs tors. theta energy: -130.154
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: 3, replica: 2
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -1193.910198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.910198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.571805 (E_RNA)
where:
Base-Base interactions energy: -776.913
where: short stacking energy: -340.551
Base-Backbone interact. energy: -0.433
local terms energy: -419.225530
where:
bonds (distance) C4'-P energy: -74.670
bonds (distance) P-C4' energy: -84.301
flat angles C4'-P-C4' energy: -82.385
flat angles P-C4'-P energy: -51.107
tors. eta vs tors. theta energy: -126.762
Dist. restrs. and SS energy: 2.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1143.797229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.797229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.322569 (E_RNA)
where:
Base-Base interactions energy: -752.416
where: short stacking energy: -309.649
Base-Backbone interact. energy: 1.836
local terms energy: -394.742835
where:
bonds (distance) C4'-P energy: -63.986
bonds (distance) P-C4' energy: -79.210
flat angles C4'-P-C4' energy: -91.985
flat angles P-C4'-P energy: -55.330
tors. eta vs tors. theta energy: -104.233
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: 5, replica: 7
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -1134.874149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.874149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.727256 (E_RNA)
where:
Base-Base interactions energy: -744.680
where: short stacking energy: -318.703
Base-Backbone interact. energy: -1.337
local terms energy: -391.710780
where:
bonds (distance) C4'-P energy: -76.032
bonds (distance) P-C4' energy: -69.725
flat angles C4'-P-C4' energy: -76.644
flat angles P-C4'-P energy: -54.071
tors. eta vs tors. theta energy: -115.238
Dist. restrs. and SS energy: 2.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -1035.877746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.877746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.179031 (E_RNA)
where:
Base-Base interactions energy: -691.368
where: short stacking energy: -271.876
Base-Backbone interact. energy: -1.740
local terms energy: -345.071493
where:
bonds (distance) C4'-P energy: -70.237
bonds (distance) P-C4' energy: -56.679
flat angles C4'-P-C4' energy: -75.241
flat angles P-C4'-P energy: -49.563
tors. eta vs tors. theta energy: -93.351
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -959.361010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.361010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.236199 (E_RNA)
where:
Base-Base interactions energy: -633.446
where: short stacking energy: -271.449
Base-Backbone interact. energy: 0.176
local terms energy: -327.966221
where:
bonds (distance) C4'-P energy: -53.301
bonds (distance) P-C4' energy: -63.536
flat angles C4'-P-C4' energy: -81.880
flat angles P-C4'-P energy: -45.598
tors. eta vs tors. theta energy: -83.651
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -909.389911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.389911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.816226 (E_RNA)
where:
Base-Base interactions energy: -595.893
where: short stacking energy: -245.536
Base-Backbone interact. energy: -0.711
local terms energy: -318.212507
where:
bonds (distance) C4'-P energy: -68.803
bonds (distance) P-C4' energy: -61.463
flat angles C4'-P-C4' energy: -73.689
flat angles P-C4'-P energy: -46.229
tors. eta vs tors. theta energy: -68.029
Dist. restrs. and SS energy: 5.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -857.177261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.177261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.341009 (E_RNA)
where:
Base-Base interactions energy: -536.404
where: short stacking energy: -224.970
Base-Backbone interact. energy: -0.270
local terms energy: -324.666136
where:
bonds (distance) C4'-P energy: -65.772
bonds (distance) P-C4' energy: -73.413
flat angles C4'-P-C4' energy: -77.031
flat angles P-C4'-P energy: -45.582
tors. eta vs tors. theta energy: -62.869
Dist. restrs. and SS energy: 4.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -825.632641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.632641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.546933 (E_RNA)
where:
Base-Base interactions energy: -523.043
where: short stacking energy: -200.032
Base-Backbone interact. energy: -0.724
local terms energy: -305.779637
where:
bonds (distance) C4'-P energy: -60.071
bonds (distance) P-C4' energy: -76.361
flat angles C4'-P-C4' energy: -74.673
flat angles P-C4'-P energy: -43.238
tors. eta vs tors. theta energy: -51.437
Dist. restrs. and SS energy: 3.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1311.691620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.691620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.992019 (E_RNA)
where:
Base-Base interactions energy: -881.640
where: short stacking energy: -371.441
Base-Backbone interact. energy: -2.058
local terms energy: -429.293521
where:
bonds (distance) C4'-P energy: -68.701
bonds (distance) P-C4' energy: -79.895
flat angles C4'-P-C4' energy: -87.716
flat angles P-C4'-P energy: -67.348
tors. eta vs tors. theta energy: -125.632
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1251.044038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.044038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.260786 (E_RNA)
where:
Base-Base interactions energy: -805.846
where: short stacking energy: -347.166
Base-Backbone interact. energy: -0.139
local terms energy: -446.276650
where:
bonds (distance) C4'-P energy: -82.565
bonds (distance) P-C4' energy: -80.357
flat angles C4'-P-C4' energy: -96.189
flat angles P-C4'-P energy: -66.880
tors. eta vs tors. theta energy: -120.286
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1203.014219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.014219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.637104 (E_RNA)
where:
Base-Base interactions energy: -795.553
where: short stacking energy: -334.264
Base-Backbone interact. energy: -1.220
local terms energy: -407.864600
where:
bonds (distance) C4'-P energy: -85.547
bonds (distance) P-C4' energy: -78.551
flat angles C4'-P-C4' energy: -81.075
flat angles P-C4'-P energy: -43.625
tors. eta vs tors. theta energy: -119.067
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1117.970248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.970248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.514888 (E_RNA)
where:
Base-Base interactions energy: -772.035
where: short stacking energy: -315.080
Base-Backbone interact. energy: -2.251
local terms energy: -345.229573
where:
bonds (distance) C4'-P energy: -61.600
bonds (distance) P-C4' energy: -55.540
flat angles C4'-P-C4' energy: -74.548
flat angles P-C4'-P energy: -56.339
tors. eta vs tors. theta energy: -97.202
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1118.943194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.943194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.988995 (E_RNA)
where:
Base-Base interactions energy: -735.649
where: short stacking energy: -305.144
Base-Backbone interact. energy: -1.972
local terms energy: -383.367998
where:
bonds (distance) C4'-P energy: -70.882
bonds (distance) P-C4' energy: -73.793
flat angles C4'-P-C4' energy: -81.487
flat angles P-C4'-P energy: -46.837
tors. eta vs tors. theta energy: -110.368
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -1035.032048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.032048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.847512 (E_RNA)
where:
Base-Base interactions energy: -673.996
where: short stacking energy: -290.044
Base-Backbone interact. energy: -0.519
local terms energy: -361.332854
where:
bonds (distance) C4'-P energy: -74.496
bonds (distance) P-C4' energy: -53.587
flat angles C4'-P-C4' energy: -76.206
flat angles P-C4'-P energy: -60.154
tors. eta vs tors. theta energy: -96.889
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -953.977762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.977762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.242102 (E_RNA)
where:
Base-Base interactions energy: -625.522
where: short stacking energy: -245.278
Base-Backbone interact. energy: 0.860
local terms energy: -332.580262
where:
bonds (distance) C4'-P energy: -68.618
bonds (distance) P-C4' energy: -65.988
flat angles C4'-P-C4' energy: -68.667
flat angles P-C4'-P energy: -50.134
tors. eta vs tors. theta energy: -79.174
Dist. restrs. and SS energy: 3.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -950.587546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.587546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.334962 (E_RNA)
where:
Base-Base interactions energy: -618.457
where: short stacking energy: -249.976
Base-Backbone interact. energy: -1.387
local terms energy: -336.490957
where:
bonds (distance) C4'-P energy: -76.799
bonds (distance) P-C4' energy: -62.354
flat angles C4'-P-C4' energy: -71.180
flat angles P-C4'-P energy: -42.427
tors. eta vs tors. theta energy: -83.730
Dist. restrs. and SS energy: 5.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -843.422488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.422488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.659577 (E_RNA)
where:
Base-Base interactions energy: -521.161
where: short stacking energy: -217.137
Base-Backbone interact. energy: 0.324
local terms energy: -325.823025
where:
bonds (distance) C4'-P energy: -54.183
bonds (distance) P-C4' energy: -75.466
flat angles C4'-P-C4' energy: -70.872
flat angles P-C4'-P energy: -55.830
tors. eta vs tors. theta energy: -69.472
Dist. restrs. and SS energy: 3.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -814.522831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.522831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.422468 (E_RNA)
where:
Base-Base interactions energy: -527.677
where: short stacking energy: -204.211
Base-Backbone interact. energy: 3.103
local terms energy: -296.848885
where:
bonds (distance) C4'-P energy: -55.666
bonds (distance) P-C4' energy: -63.341
flat angles C4'-P-C4' energy: -60.648
flat angles P-C4'-P energy: -45.835
tors. eta vs tors. theta energy: -71.359
Dist. restrs. and SS energy: 6.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1333.941358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.941358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.797607 (E_RNA)
where:
Base-Base interactions energy: -901.382
where: short stacking energy: -370.194
Base-Backbone interact. energy: -0.403
local terms energy: -434.012421
where:
bonds (distance) C4'-P energy: -82.978
bonds (distance) P-C4' energy: -74.228
flat angles C4'-P-C4' energy: -85.659
flat angles P-C4'-P energy: -69.618
tors. eta vs tors. theta energy: -121.529
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1261.237740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.237740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.267490 (E_RNA)
where:
Base-Base interactions energy: -839.414
where: short stacking energy: -375.024
Base-Backbone interact. energy: -0.581
local terms energy: -423.272868
where:
bonds (distance) C4'-P energy: -68.911
bonds (distance) P-C4' energy: -79.990
flat angles C4'-P-C4' energy: -83.113
flat angles P-C4'-P energy: -58.759
tors. eta vs tors. theta energy: -132.500
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1208.576547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.576547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.275391 (E_RNA)
where:
Base-Base interactions energy: -794.094
where: short stacking energy: -339.775
Base-Backbone interact. energy: 0.078
local terms energy: -416.259312
where:
bonds (distance) C4'-P energy: -73.441
bonds (distance) P-C4' energy: -77.678
flat angles C4'-P-C4' energy: -91.125
flat angles P-C4'-P energy: -55.171
tors. eta vs tors. theta energy: -118.845
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -1169.949587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.949587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.635445 (E_RNA)
where:
Base-Base interactions energy: -771.620
where: short stacking energy: -323.830
Base-Backbone interact. energy: -0.487
local terms energy: -399.527902
where:
bonds (distance) C4'-P energy: -76.981
bonds (distance) P-C4' energy: -57.984
flat angles C4'-P-C4' energy: -86.720
flat angles P-C4'-P energy: -61.439
tors. eta vs tors. theta energy: -116.404
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1091.673783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.673783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.635958 (E_RNA)
where:
Base-Base interactions energy: -722.167
where: short stacking energy: -280.542
Base-Backbone interact. energy: 3.017
local terms energy: -374.486153
where:
bonds (distance) C4'-P energy: -67.221
bonds (distance) P-C4' energy: -79.601
flat angles C4'-P-C4' energy: -84.836
flat angles P-C4'-P energy: -51.852
tors. eta vs tors. theta energy: -90.977
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: 6, replica: 4
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -1041.973316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.973316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.910899 (E_RNA)
where:
Base-Base interactions energy: -700.769
where: short stacking energy: -274.586
Base-Backbone interact. energy: -1.643
local terms energy: -340.499684
where:
bonds (distance) C4'-P energy: -48.311
bonds (distance) P-C4' energy: -68.951
flat angles C4'-P-C4' energy: -74.592
flat angles P-C4'-P energy: -53.781
tors. eta vs tors. theta energy: -94.864
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: 7, replica: 8
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -945.957424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.957424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.368004 (E_RNA)
where:
Base-Base interactions energy: -635.215
where: short stacking energy: -263.839
Base-Backbone interact. energy: -1.340
local terms energy: -314.812742
where:
bonds (distance) C4'-P energy: -70.640
bonds (distance) P-C4' energy: -64.959
flat angles C4'-P-C4' energy: -62.382
flat angles P-C4'-P energy: -38.714
tors. eta vs tors. theta energy: -78.117
Dist. restrs. and SS energy: 5.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -854.041998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.041998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.096105 (E_RNA)
where:
Base-Base interactions energy: -539.319
where: short stacking energy: -228.535
Base-Backbone interact. energy: -1.015
local terms energy: -317.762178
where:
bonds (distance) C4'-P energy: -71.180
bonds (distance) P-C4' energy: -70.739
flat angles C4'-P-C4' energy: -65.139
flat angles P-C4'-P energy: -40.316
tors. eta vs tors. theta energy: -70.388
Dist. restrs. and SS energy: 4.054 (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: 6
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -843.455055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.455055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.142259 (E_RNA)
where:
Base-Base interactions energy: -550.978
where: short stacking energy: -214.656
Base-Backbone interact. energy: -1.245
local terms energy: -299.918466
where:
bonds (distance) C4'-P energy: -65.134
bonds (distance) P-C4' energy: -64.132
flat angles C4'-P-C4' energy: -63.332
flat angles P-C4'-P energy: -46.685
tors. eta vs tors. theta energy: -60.636
Dist. restrs. and SS energy: 8.687 (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: 1
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -805.442869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.442869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.846872 (E_RNA)
where:
Base-Base interactions energy: -519.280
where: short stacking energy: -203.501
Base-Backbone interact. energy: 4.508
local terms energy: -297.075001
where:
bonds (distance) C4'-P energy: -56.832
bonds (distance) P-C4' energy: -67.573
flat angles C4'-P-C4' energy: -64.115
flat angles P-C4'-P energy: -40.990
tors. eta vs tors. theta energy: -67.565
Dist. restrs. and SS energy: 6.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1318.905376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.905376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.574635 (E_RNA)
where:
Base-Base interactions energy: -882.403
where: short stacking energy: -345.817
Base-Backbone interact. energy: -1.692
local terms energy: -435.479545
where:
bonds (distance) C4'-P energy: -76.005
bonds (distance) P-C4' energy: -81.987
flat angles C4'-P-C4' energy: -90.973
flat angles P-C4'-P energy: -67.562
tors. eta vs tors. theta energy: -118.952
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: 2, replica: 5
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1250.510748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.510748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.005301 (E_RNA)
where:
Base-Base interactions energy: -817.475
where: short stacking energy: -350.938
Base-Backbone interact. energy: 0.050
local terms energy: -435.580753
where:
bonds (distance) C4'-P energy: -81.264
bonds (distance) P-C4' energy: -79.637
flat angles C4'-P-C4' energy: -81.416
flat angles P-C4'-P energy: -65.761
tors. eta vs tors. theta energy: -127.502
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1184.715563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.715563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.340066 (E_RNA)
where:
Base-Base interactions energy: -769.473
where: short stacking energy: -335.145
Base-Backbone interact. energy: 0.264
local terms energy: -417.131448
where:
bonds (distance) C4'-P energy: -84.790
bonds (distance) P-C4' energy: -80.007
flat angles C4'-P-C4' energy: -83.835
flat angles P-C4'-P energy: -58.479
tors. eta vs tors. theta energy: -110.021
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: 4, replica: 7
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1147.316963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.316963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.123797 (E_RNA)
where:
Base-Base interactions energy: -762.816
where: short stacking energy: -334.907
Base-Backbone interact. energy: 0.007
local terms energy: -385.314967
where:
bonds (distance) C4'-P energy: -69.003
bonds (distance) P-C4' energy: -72.310
flat angles C4'-P-C4' energy: -78.971
flat angles P-C4'-P energy: -50.270
tors. eta vs tors. theta energy: -114.761
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: 5, replica: 3
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1083.632813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.632813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.982798 (E_RNA)
where:
Base-Base interactions energy: -727.241
where: short stacking energy: -267.779
Base-Backbone interact. energy: 3.085
local terms energy: -360.826013
where:
bonds (distance) C4'-P energy: -68.532
bonds (distance) P-C4' energy: -62.445
flat angles C4'-P-C4' energy: -90.164
flat angles P-C4'-P energy: -56.832
tors. eta vs tors. theta energy: -82.853
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: 6, replica: 4
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -1027.587858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.587858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.052296 (E_RNA)
where:
Base-Base interactions energy: -665.036
where: short stacking energy: -277.392
Base-Backbone interact. energy: 0.908
local terms energy: -364.924829
where:
bonds (distance) C4'-P energy: -64.252
bonds (distance) P-C4' energy: -77.200
flat angles C4'-P-C4' energy: -72.535
flat angles P-C4'-P energy: -47.020
tors. eta vs tors. theta energy: -103.918
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -970.173993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.173993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.212331 (E_RNA)
where:
Base-Base interactions energy: -646.827
where: short stacking energy: -249.046
Base-Backbone interact. energy: 0.874
local terms energy: -333.260170
where:
bonds (distance) C4'-P energy: -65.789
bonds (distance) P-C4' energy: -84.854
flat angles C4'-P-C4' energy: -70.606
flat angles P-C4'-P energy: -41.140
tors. eta vs tors. theta energy: -70.871
Dist. restrs. and SS energy: 9.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -835.884573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.884573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.328868 (E_RNA)
where:
Base-Base interactions energy: -543.232
where: short stacking energy: -228.374
Base-Backbone interact. energy: 0.057
local terms energy: -300.153476
where:
bonds (distance) C4'-P energy: -67.080
bonds (distance) P-C4' energy: -65.245
flat angles C4'-P-C4' energy: -56.840
flat angles P-C4'-P energy: -41.847
tors. eta vs tors. theta energy: -69.141
Dist. restrs. and SS energy: 7.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -834.315838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.315838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.449458 (E_RNA)
where:
Base-Base interactions energy: -519.034
where: short stacking energy: -219.636
Base-Backbone interact. energy: 1.651
local terms energy: -323.065899
where:
bonds (distance) C4'-P energy: -64.210
bonds (distance) P-C4' energy: -73.421
flat angles C4'-P-C4' energy: -73.237
flat angles P-C4'-P energy: -48.671
tors. eta vs tors. theta energy: -63.527
Dist. restrs. and SS energy: 6.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -804.156884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.156884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.209797 (E_RNA)
where:
Base-Base interactions energy: -516.991
where: short stacking energy: -199.972
Base-Backbone interact. energy: -0.225
local terms energy: -289.993934
where:
bonds (distance) C4'-P energy: -53.674
bonds (distance) P-C4' energy: -60.821
flat angles C4'-P-C4' energy: -67.446
flat angles P-C4'-P energy: -45.086
tors. eta vs tors. theta energy: -62.967
Dist. restrs. and SS energy: 3.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1316.221116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.221116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.434446 (E_RNA)
where:
Base-Base interactions energy: -894.625
where: short stacking energy: -362.787
Base-Backbone interact. energy: -2.341
local terms energy: -420.468590
where:
bonds (distance) C4'-P energy: -79.986
bonds (distance) P-C4' energy: -84.617
flat angles C4'-P-C4' energy: -81.924
flat angles P-C4'-P energy: -55.022
tors. eta vs tors. theta energy: -118.919
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: 2, replica: 5
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1245.836152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.836152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.535889 (E_RNA)
where:
Base-Base interactions energy: -822.152
where: short stacking energy: -351.846
Base-Backbone interact. energy: 0.574
local terms energy: -425.957987
where:
bonds (distance) C4'-P energy: -76.238
bonds (distance) P-C4' energy: -84.232
flat angles C4'-P-C4' energy: -90.287
flat angles P-C4'-P energy: -56.141
tors. eta vs tors. theta energy: -119.060
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1190.662785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.662785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.888828 (E_RNA)
where:
Base-Base interactions energy: -775.989
where: short stacking energy: -320.488
Base-Backbone interact. energy: 0.558
local terms energy: -416.458296
where:
bonds (distance) C4'-P energy: -72.562
bonds (distance) P-C4' energy: -83.194
flat angles C4'-P-C4' energy: -83.344
flat angles P-C4'-P energy: -61.577
tors. eta vs tors. theta energy: -115.780
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1165.215631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.215631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.793839 (E_RNA)
where:
Base-Base interactions energy: -781.412
where: short stacking energy: -329.175
Base-Backbone interact. energy: -0.666
local terms energy: -384.715528
where:
bonds (distance) C4'-P energy: -68.472
bonds (distance) P-C4' energy: -75.408
flat angles C4'-P-C4' energy: -75.586
flat angles P-C4'-P energy: -49.089
tors. eta vs tors. theta energy: -116.161
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -1085.657582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.657582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.998901 (E_RNA)
where:
Base-Base interactions energy: -728.252
where: short stacking energy: -311.504
Base-Backbone interact. energy: 0.484
local terms energy: -361.230087
where:
bonds (distance) C4'-P energy: -70.951
bonds (distance) P-C4' energy: -75.355
flat angles C4'-P-C4' energy: -77.158
flat angles P-C4'-P energy: -46.374
tors. eta vs tors. theta energy: -91.392
Dist. restrs. and SS energy: 3.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -1012.130638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.130638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.455754 (E_RNA)
where:
Base-Base interactions energy: -652.254
where: short stacking energy: -277.905
Base-Backbone interact. energy: -0.208
local terms energy: -360.993774
where:
bonds (distance) C4'-P energy: -65.175
bonds (distance) P-C4' energy: -58.219
flat angles C4'-P-C4' energy: -84.607
flat angles P-C4'-P energy: -58.021
tors. eta vs tors. theta energy: -94.972
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -981.069555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.069555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.213455 (E_RNA)
where:
Base-Base interactions energy: -648.359
where: short stacking energy: -252.358
Base-Backbone interact. energy: -0.351
local terms energy: -339.503696
where:
bonds (distance) C4'-P energy: -62.895
bonds (distance) P-C4' energy: -67.683
flat angles C4'-P-C4' energy: -72.747
flat angles P-C4'-P energy: -49.454
tors. eta vs tors. theta energy: -86.726
Dist. restrs. and SS energy: 7.144 (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: 6
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -876.277929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.277929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.204700 (E_RNA)
where:
Base-Base interactions energy: -534.555
where: short stacking energy: -231.966
Base-Backbone interact. energy: -0.744
local terms energy: -348.906537
where:
bonds (distance) C4'-P energy: -78.036
bonds (distance) P-C4' energy: -79.432
flat angles C4'-P-C4' energy: -76.829
flat angles P-C4'-P energy: -51.344
tors. eta vs tors. theta energy: -63.266
Dist. restrs. and SS energy: 7.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -850.132100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.132100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.653516 (E_RNA)
where:
Base-Base interactions energy: -544.511
where: short stacking energy: -226.544
Base-Backbone interact. energy: 3.049
local terms energy: -315.191317
where:
bonds (distance) C4'-P energy: -74.080
bonds (distance) P-C4' energy: -66.906
flat angles C4'-P-C4' energy: -70.334
flat angles P-C4'-P energy: -43.076
tors. eta vs tors. theta energy: -60.795
Dist. restrs. and SS energy: 6.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -812.402513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.402513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.635857 (E_RNA)
where:
Base-Base interactions energy: -511.241
where: short stacking energy: -211.573
Base-Backbone interact. energy: -0.268
local terms energy: -305.126842
where:
bonds (distance) C4'-P energy: -69.747
bonds (distance) P-C4' energy: -70.240
flat angles C4'-P-C4' energy: -60.555
flat angles P-C4'-P energy: -43.694
tors. eta vs tors. theta energy: -60.892
Dist. restrs. and SS energy: 4.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1290.567228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.567228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.008191 (E_RNA)
where:
Base-Base interactions energy: -835.436
where: short stacking energy: -367.736
Base-Backbone interact. energy: 0.600
local terms energy: -457.172046
where:
bonds (distance) C4'-P energy: -76.920
bonds (distance) P-C4' energy: -86.258
flat angles C4'-P-C4' energy: -97.538
flat angles P-C4'-P energy: -63.747
tors. eta vs tors. theta energy: -132.709
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: 2, replica: 9
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1297.511140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.511140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.074485 (E_RNA)
where:
Base-Base interactions energy: -862.580
where: short stacking energy: -360.498
Base-Backbone interact. energy: -0.283
local terms energy: -436.211467
where:
bonds (distance) C4'-P energy: -77.062
bonds (distance) P-C4' energy: -85.809
flat angles C4'-P-C4' energy: -89.959
flat angles P-C4'-P energy: -60.652
tors. eta vs tors. theta energy: -122.729
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1212.990174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.990174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.354269 (E_RNA)
where:
Base-Base interactions energy: -798.826
where: short stacking energy: -333.357
Base-Backbone interact. energy: -0.012
local terms energy: -415.516432
where:
bonds (distance) C4'-P energy: -86.207
bonds (distance) P-C4' energy: -71.780
flat angles C4'-P-C4' energy: -86.565
flat angles P-C4'-P energy: -56.259
tors. eta vs tors. theta energy: -114.706
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: 4, replica: 7
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -1185.157778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.157778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.528065 (E_RNA)
where:
Base-Base interactions energy: -781.785
where: short stacking energy: -320.545
Base-Backbone interact. energy: -1.089
local terms energy: -404.654901
where:
bonds (distance) C4'-P energy: -75.538
bonds (distance) P-C4' energy: -71.135
flat angles C4'-P-C4' energy: -83.227
flat angles P-C4'-P energy: -56.895
tors. eta vs tors. theta energy: -117.859
Dist. restrs. and SS energy: 2.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -1076.565779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.565779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.442916 (E_RNA)
where:
Base-Base interactions energy: -696.827
where: short stacking energy: -287.792
Base-Backbone interact. energy: -1.894
local terms energy: -382.721350
where:
bonds (distance) C4'-P energy: -73.020
bonds (distance) P-C4' energy: -84.740
flat angles C4'-P-C4' energy: -75.629
flat angles P-C4'-P energy: -63.107
tors. eta vs tors. theta energy: -86.225
Dist. restrs. and SS energy: 4.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -1002.793640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.793640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.880166 (E_RNA)
where:
Base-Base interactions energy: -681.370
where: short stacking energy: -277.642
Base-Backbone interact. energy: -1.579
local terms energy: -320.931008
where:
bonds (distance) C4'-P energy: -74.331
bonds (distance) P-C4' energy: -51.735
flat angles C4'-P-C4' energy: -72.200
flat angles P-C4'-P energy: -39.560
tors. eta vs tors. theta energy: -83.105
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: 7, replica: 8
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -993.892906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.892906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.747563 (E_RNA)
where:
Base-Base interactions energy: -637.206
where: short stacking energy: -253.759
Base-Backbone interact. energy: -1.136
local terms energy: -360.405522
where:
bonds (distance) C4'-P energy: -69.078
bonds (distance) P-C4' energy: -68.626
flat angles C4'-P-C4' energy: -77.053
flat angles P-C4'-P energy: -52.682
tors. eta vs tors. theta energy: -92.966
Dist. restrs. and SS energy: 4.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -886.504068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.504068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.203211 (E_RNA)
where:
Base-Base interactions energy: -577.809
where: short stacking energy: -238.715
Base-Backbone interact. energy: -0.147
local terms energy: -313.247153
where:
bonds (distance) C4'-P energy: -74.872
bonds (distance) P-C4' energy: -66.588
flat angles C4'-P-C4' energy: -60.069
flat angles P-C4'-P energy: -49.805
tors. eta vs tors. theta energy: -61.913
Dist. restrs. and SS energy: 4.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -843.768608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.768608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.187870 (E_RNA)
where:
Base-Base interactions energy: -550.959
where: short stacking energy: -222.270
Base-Backbone interact. energy: -0.480
local terms energy: -294.748231
where:
bonds (distance) C4'-P energy: -63.001
bonds (distance) P-C4' energy: -71.182
flat angles C4'-P-C4' energy: -57.980
flat angles P-C4'-P energy: -41.098
tors. eta vs tors. theta energy: -61.487
Dist. restrs. and SS energy: 2.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -797.897003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.897003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.398212 (E_RNA)
where:
Base-Base interactions energy: -485.656
where: short stacking energy: -194.214
Base-Backbone interact. energy: -0.893
local terms energy: -315.848972
where:
bonds (distance) C4'-P energy: -59.237
bonds (distance) P-C4' energy: -66.294
flat angles C4'-P-C4' energy: -69.596
flat angles P-C4'-P energy: -54.914
tors. eta vs tors. theta energy: -65.807
Dist. restrs. and SS energy: 4.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1264.854204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.854204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.865495 (E_RNA)
where:
Base-Base interactions energy: -816.429
where: short stacking energy: -356.233
Base-Backbone interact. energy: -0.281
local terms energy: -449.154643
where:
bonds (distance) C4'-P energy: -86.770
bonds (distance) P-C4' energy: -78.621
flat angles C4'-P-C4' energy: -96.998
flat angles P-C4'-P energy: -59.452
tors. eta vs tors. theta energy: -127.313
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: 2, replica: 9
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1288.881087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.881087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.364733 (E_RNA)
where:
Base-Base interactions energy: -856.990
where: short stacking energy: -357.631
Base-Backbone interact. energy: -2.005
local terms energy: -430.369003
where:
bonds (distance) C4'-P energy: -82.242
bonds (distance) P-C4' energy: -87.779
flat angles C4'-P-C4' energy: -85.327
flat angles P-C4'-P energy: -54.469
tors. eta vs tors. theta energy: -120.552
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: 311
Temperature: 1.000000
Total energy: -1228.780391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.780391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.576427 (E_RNA)
where:
Base-Base interactions energy: -809.276
where: short stacking energy: -340.655
Base-Backbone interact. energy: -0.668
local terms energy: -419.632553
where:
bonds (distance) C4'-P energy: -74.629
bonds (distance) P-C4' energy: -76.167
flat angles C4'-P-C4' energy: -85.529
flat angles P-C4'-P energy: -64.440
tors. eta vs tors. theta energy: -118.867
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: 4, replica: 7
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1166.109704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.109704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.658577 (E_RNA)
where:
Base-Base interactions energy: -781.226
where: short stacking energy: -330.380
Base-Backbone interact. energy: 0.762
local terms energy: -387.194854
where:
bonds (distance) C4'-P energy: -74.256
bonds (distance) P-C4' energy: -64.800
flat angles C4'-P-C4' energy: -76.786
flat angles P-C4'-P energy: -53.621
tors. eta vs tors. theta energy: -117.733
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -1108.310821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.310821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.433671 (E_RNA)
where:
Base-Base interactions energy: -747.434
where: short stacking energy: -299.927
Base-Backbone interact. energy: -1.171
local terms energy: -363.828452
where:
bonds (distance) C4'-P energy: -65.725
bonds (distance) P-C4' energy: -68.546
flat angles C4'-P-C4' energy: -73.376
flat angles P-C4'-P energy: -59.914
tors. eta vs tors. theta energy: -96.267
Dist. restrs. and SS energy: 4.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -994.388213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.388213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.946527 (E_RNA)
where:
Base-Base interactions energy: -647.589
where: short stacking energy: -253.907
Base-Backbone interact. energy: 3.872
local terms energy: -353.229350
where:
bonds (distance) C4'-P energy: -61.870
bonds (distance) P-C4' energy: -75.623
flat angles C4'-P-C4' energy: -74.519
flat angles P-C4'-P energy: -59.234
tors. eta vs tors. theta energy: -81.983
Dist. restrs. and SS energy: 2.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -1000.397464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.397464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.066823 (E_RNA)
where:
Base-Base interactions energy: -673.459
where: short stacking energy: -284.865
Base-Backbone interact. energy: -0.312
local terms energy: -334.295881
where:
bonds (distance) C4'-P energy: -64.047
bonds (distance) P-C4' energy: -71.330
flat angles C4'-P-C4' energy: -74.082
flat angles P-C4'-P energy: -36.182
tors. eta vs tors. theta energy: -88.655
Dist. restrs. and SS energy: 7.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -876.782401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.782401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.713987 (E_RNA)
where:
Base-Base interactions energy: -536.102
where: short stacking energy: -213.465
Base-Backbone interact. energy: -0.068
local terms energy: -347.543858
where:
bonds (distance) C4'-P energy: -76.075
bonds (distance) P-C4' energy: -73.871
flat angles C4'-P-C4' energy: -73.988
flat angles P-C4'-P energy: -52.957
tors. eta vs tors. theta energy: -70.653
Dist. restrs. and SS energy: 6.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -835.040929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.040929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.375944 (E_RNA)
where:
Base-Base interactions energy: -555.536
where: short stacking energy: -232.067
Base-Backbone interact. energy: -0.835
local terms energy: -286.005396
where:
bonds (distance) C4'-P energy: -55.372
bonds (distance) P-C4' energy: -67.062
flat angles C4'-P-C4' energy: -75.034
flat angles P-C4'-P energy: -32.606
tors. eta vs tors. theta energy: -55.932
Dist. restrs. and SS energy: 7.335 (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: 1
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -816.121143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.121143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.401571 (E_RNA)
where:
Base-Base interactions energy: -516.364
where: short stacking energy: -210.872
Base-Backbone interact. energy: -1.173
local terms energy: -305.865183
where:
bonds (distance) C4'-P energy: -70.630
bonds (distance) P-C4' energy: -64.851
flat angles C4'-P-C4' energy: -81.890
flat angles P-C4'-P energy: -36.571
tors. eta vs tors. theta energy: -51.923
Dist. restrs. and SS energy: 7.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1297.637703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.637703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.524898 (E_RNA)
where:
Base-Base interactions energy: -878.993
where: short stacking energy: -359.500
Base-Backbone interact. energy: -0.884
local terms energy: -418.648345
where:
bonds (distance) C4'-P energy: -75.829
bonds (distance) P-C4' energy: -73.156
flat angles C4'-P-C4' energy: -87.868
flat angles P-C4'-P energy: -63.087
tors. eta vs tors. theta energy: -118.709
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1240.373573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.373573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.806743 (E_RNA)
where:
Base-Base interactions energy: -804.359
where: short stacking energy: -347.449
Base-Backbone interact. energy: -0.976
local terms energy: -437.472175
where:
bonds (distance) C4'-P energy: -78.237
bonds (distance) P-C4' energy: -80.574
flat angles C4'-P-C4' energy: -88.369
flat angles P-C4'-P energy: -63.853
tors. eta vs tors. theta energy: -126.439
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: 3, replica: 2
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1222.926010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.926010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.591364 (E_RNA)
where:
Base-Base interactions energy: -800.573
where: short stacking energy: -353.425
Base-Backbone interact. energy: 2.352
local terms energy: -426.370617
where:
bonds (distance) C4'-P energy: -78.299
bonds (distance) P-C4' energy: -78.783
flat angles C4'-P-C4' energy: -82.037
flat angles P-C4'-P energy: -59.767
tors. eta vs tors. theta energy: -127.484
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1181.108950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.108950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.678989 (E_RNA)
where:
Base-Base interactions energy: -776.415
where: short stacking energy: -316.082
Base-Backbone interact. energy: 1.001
local terms energy: -407.264400
where:
bonds (distance) C4'-P energy: -70.182
bonds (distance) P-C4' energy: -81.173
flat angles C4'-P-C4' energy: -85.841
flat angles P-C4'-P energy: -51.162
tors. eta vs tors. theta energy: -118.906
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -1096.765457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.765457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.801910 (E_RNA)
where:
Base-Base interactions energy: -741.073
where: short stacking energy: -281.566
Base-Backbone interact. energy: -0.955
local terms energy: -357.774485
where:
bonds (distance) C4'-P energy: -71.340
bonds (distance) P-C4' energy: -79.764
flat angles C4'-P-C4' energy: -81.413
flat angles P-C4'-P energy: -40.099
tors. eta vs tors. theta energy: -85.159
Dist. restrs. and SS energy: 3.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -1006.191686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.191686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.085135 (E_RNA)
where:
Base-Base interactions energy: -679.494
where: short stacking energy: -263.339
Base-Backbone interact. energy: -1.009
local terms energy: -330.583033
where:
bonds (distance) C4'-P energy: -53.690
bonds (distance) P-C4' energy: -72.225
flat angles C4'-P-C4' energy: -65.291
flat angles P-C4'-P energy: -54.494
tors. eta vs tors. theta energy: -84.883
Dist. restrs. and SS energy: 4.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -987.773930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.773930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.124720 (E_RNA)
where:
Base-Base interactions energy: -635.419
where: short stacking energy: -266.655
Base-Backbone interact. energy: -0.971
local terms energy: -356.734060
where:
bonds (distance) C4'-P energy: -72.014
bonds (distance) P-C4' energy: -77.022
flat angles C4'-P-C4' energy: -75.503
flat angles P-C4'-P energy: -46.597
tors. eta vs tors. theta energy: -85.598
Dist. restrs. and SS energy: 5.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -905.243445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.243445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.974382 (E_RNA)
where:
Base-Base interactions energy: -592.923
where: short stacking energy: -242.992
Base-Backbone interact. energy: -0.004
local terms energy: -321.047910
where:
bonds (distance) C4'-P energy: -71.609
bonds (distance) P-C4' energy: -61.317
flat angles C4'-P-C4' energy: -71.946
flat angles P-C4'-P energy: -47.918
tors. eta vs tors. theta energy: -68.258
Dist. restrs. and SS energy: 8.731 (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: 312
Temperature: 1.300000
Total energy: -837.464368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.464368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.337815 (E_RNA)
where:
Base-Base interactions energy: -532.608
where: short stacking energy: -227.201
Base-Backbone interact. energy: 1.360
local terms energy: -311.089880
where:
bonds (distance) C4'-P energy: -57.453
bonds (distance) P-C4' energy: -69.829
flat angles C4'-P-C4' energy: -68.998
flat angles P-C4'-P energy: -49.150
tors. eta vs tors. theta energy: -65.659
Dist. restrs. and SS energy: 4.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -786.349798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.349798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.735092 (E_RNA)
where:
Base-Base interactions energy: -499.772
where: short stacking energy: -189.490
Base-Backbone interact. energy: -2.465
local terms energy: -293.498165
where:
bonds (distance) C4'-P energy: -52.811
bonds (distance) P-C4' energy: -74.473
flat angles C4'-P-C4' energy: -70.494
flat angles P-C4'-P energy: -43.019
tors. eta vs tors. theta energy: -52.702
Dist. restrs. and SS energy: 9.385 (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: 9
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1284.636152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.636152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.934510 (E_RNA)
where:
Base-Base interactions energy: -860.138
where: short stacking energy: -340.063
Base-Backbone interact. energy: -1.641
local terms energy: -424.155261
where:
bonds (distance) C4'-P energy: -79.153
bonds (distance) P-C4' energy: -77.454
flat angles C4'-P-C4' energy: -90.642
flat angles P-C4'-P energy: -65.807
tors. eta vs tors. theta energy: -111.100
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: 2, replica: 5
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1250.148686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.148686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.060758 (E_RNA)
where:
Base-Base interactions energy: -833.984
where: short stacking energy: -354.741
Base-Backbone interact. energy: -0.721
local terms energy: -418.356442
where:
bonds (distance) C4'-P energy: -75.749
bonds (distance) P-C4' energy: -72.512
flat angles C4'-P-C4' energy: -89.502
flat angles P-C4'-P energy: -61.988
tors. eta vs tors. theta energy: -118.606
Dist. restrs. and SS energy: 2.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1205.690511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.690511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.113254 (E_RNA)
where:
Base-Base interactions energy: -790.979
where: short stacking energy: -333.214
Base-Backbone interact. energy: -0.010
local terms energy: -417.123882
where:
bonds (distance) C4'-P energy: -75.717
bonds (distance) P-C4' energy: -83.278
flat angles C4'-P-C4' energy: -84.839
flat angles P-C4'-P energy: -59.976
tors. eta vs tors. theta energy: -113.313
Dist. restrs. and SS energy: 2.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -1147.886332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.886332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.149249 (E_RNA)
where:
Base-Base interactions energy: -759.684
where: short stacking energy: -304.917
Base-Backbone interact. energy: 0.657
local terms energy: -391.122801
where:
bonds (distance) C4'-P energy: -69.531
bonds (distance) P-C4' energy: -75.177
flat angles C4'-P-C4' energy: -80.370
flat angles P-C4'-P energy: -58.023
tors. eta vs tors. theta energy: -108.021
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: 5, replica: 7
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -1147.768792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.768792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.065550 (E_RNA)
where:
Base-Base interactions energy: -774.185
where: short stacking energy: -311.664
Base-Backbone interact. energy: 0.529
local terms energy: -375.409755
where:
bonds (distance) C4'-P energy: -69.992
bonds (distance) P-C4' energy: -67.397
flat angles C4'-P-C4' energy: -79.516
flat angles P-C4'-P energy: -49.355
tors. eta vs tors. theta energy: -109.149
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: 6, replica: 4
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -1054.836140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.836140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.694961 (E_RNA)
where:
Base-Base interactions energy: -703.163
where: short stacking energy: -274.893
Base-Backbone interact. energy: -2.374
local terms energy: -357.157325
where:
bonds (distance) C4'-P energy: -63.769
bonds (distance) P-C4' energy: -71.922
flat angles C4'-P-C4' energy: -77.799
flat angles P-C4'-P energy: -49.103
tors. eta vs tors. theta energy: -94.564
Dist. restrs. and SS energy: 7.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -969.048965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.048965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.514825 (E_RNA)
where:
Base-Base interactions energy: -643.282
where: short stacking energy: -259.976
Base-Backbone interact. energy: 0.350
local terms energy: -334.582850
where:
bonds (distance) C4'-P energy: -48.347
bonds (distance) P-C4' energy: -74.919
flat angles C4'-P-C4' energy: -77.315
flat angles P-C4'-P energy: -44.580
tors. eta vs tors. theta energy: -89.422
Dist. restrs. and SS energy: 8.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -868.095837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.095837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.556502 (E_RNA)
where:
Base-Base interactions energy: -571.263
where: short stacking energy: -228.835
Base-Backbone interact. energy: -3.027
local terms energy: -300.265915
where:
bonds (distance) C4'-P energy: -67.852
bonds (distance) P-C4' energy: -61.420
flat angles C4'-P-C4' energy: -67.029
flat angles P-C4'-P energy: -26.269
tors. eta vs tors. theta energy: -77.696
Dist. restrs. and SS energy: 6.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -847.036737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.036737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.005325 (E_RNA)
where:
Base-Base interactions energy: -573.453
where: short stacking energy: -202.544
Base-Backbone interact. energy: -0.634
local terms energy: -286.918395
where:
bonds (distance) C4'-P energy: -64.705
bonds (distance) P-C4' energy: -67.939
flat angles C4'-P-C4' energy: -52.023
flat angles P-C4'-P energy: -41.099
tors. eta vs tors. theta energy: -61.153
Dist. restrs. and SS energy: 13.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -805.302712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.302712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.684235 (E_RNA)
where:
Base-Base interactions energy: -533.796
where: short stacking energy: -219.624
Base-Backbone interact. energy: -1.347
local terms energy: -276.541266
where:
bonds (distance) C4'-P energy: -58.026
bonds (distance) P-C4' energy: -63.508
flat angles C4'-P-C4' energy: -53.380
flat angles P-C4'-P energy: -39.632
tors. eta vs tors. theta energy: -61.994
Dist. restrs. and SS energy: 6.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1308.921340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.921340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.157529 (E_RNA)
where:
Base-Base interactions energy: -881.094
where: short stacking energy: -367.996
Base-Backbone interact. energy: -0.953
local terms energy: -428.110055
where:
bonds (distance) C4'-P energy: -76.817
bonds (distance) P-C4' energy: -70.506
flat angles C4'-P-C4' energy: -91.332
flat angles P-C4'-P energy: -66.095
tors. eta vs tors. theta energy: -123.360
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1255.590241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.590241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.431694 (E_RNA)
where:
Base-Base interactions energy: -827.864
where: short stacking energy: -353.131
Base-Backbone interact. energy: 2.679
local terms energy: -431.246111
where:
bonds (distance) C4'-P energy: -79.774
bonds (distance) P-C4' energy: -75.448
flat angles C4'-P-C4' energy: -92.425
flat angles P-C4'-P energy: -64.819
tors. eta vs tors. theta energy: -118.780
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: 3, replica: 2
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1200.892844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.892844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.404120 (E_RNA)
where:
Base-Base interactions energy: -799.296
where: short stacking energy: -341.457
Base-Backbone interact. energy: 0.548
local terms energy: -403.656516
where:
bonds (distance) C4'-P energy: -76.203
bonds (distance) P-C4' energy: -75.286
flat angles C4'-P-C4' energy: -77.304
flat angles P-C4'-P energy: -56.758
tors. eta vs tors. theta energy: -118.105
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: 4, replica: 3
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1145.193447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.193447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.147137 (E_RNA)
where:
Base-Base interactions energy: -767.746
where: short stacking energy: -304.979
Base-Backbone interact. energy: 0.572
local terms energy: -380.972990
where:
bonds (distance) C4'-P energy: -63.725
bonds (distance) P-C4' energy: -76.486
flat angles C4'-P-C4' energy: -86.727
flat angles P-C4'-P energy: -52.584
tors. eta vs tors. theta energy: -101.450
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -1135.234693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.234693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.491181 (E_RNA)
where:
Base-Base interactions energy: -747.667
where: short stacking energy: -335.779
Base-Backbone interact. energy: 0.326
local terms energy: -391.150475
where:
bonds (distance) C4'-P energy: -71.284
bonds (distance) P-C4' energy: -69.166
flat angles C4'-P-C4' energy: -76.894
flat angles P-C4'-P energy: -52.293
tors. eta vs tors. theta energy: -121.514
Dist. restrs. and SS energy: 3.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -1059.335407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.335407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.578098 (E_RNA)
where:
Base-Base interactions energy: -735.217
where: short stacking energy: -280.674
Base-Backbone interact. energy: -1.064
local terms energy: -333.297711
where:
bonds (distance) C4'-P energy: -55.478
bonds (distance) P-C4' energy: -60.529
flat angles C4'-P-C4' energy: -78.164
flat angles P-C4'-P energy: -52.292
tors. eta vs tors. theta energy: -86.834
Dist. restrs. and SS energy: 10.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -918.578882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.578882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.286934 (E_RNA)
where:
Base-Base interactions energy: -592.766
where: short stacking energy: -230.858
Base-Backbone interact. energy: 0.812
local terms energy: -334.333120
where:
bonds (distance) C4'-P energy: -70.462
bonds (distance) P-C4' energy: -68.273
flat angles C4'-P-C4' energy: -69.258
flat angles P-C4'-P energy: -45.451
tors. eta vs tors. theta energy: -80.889
Dist. restrs. and SS energy: 7.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -909.199087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.199087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.053956 (E_RNA)
where:
Base-Base interactions energy: -604.959
where: short stacking energy: -239.620
Base-Backbone interact. energy: -0.182
local terms energy: -312.913123
where:
bonds (distance) C4'-P energy: -55.305
bonds (distance) P-C4' energy: -63.799
flat angles C4'-P-C4' energy: -72.624
flat angles P-C4'-P energy: -42.074
tors. eta vs tors. theta energy: -79.110
Dist. restrs. and SS energy: 8.855 (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: 6
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -837.652971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.652971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.669693 (E_RNA)
where:
Base-Base interactions energy: -543.765
where: short stacking energy: -216.622
Base-Backbone interact. energy: -2.159
local terms energy: -299.746469
where:
bonds (distance) C4'-P energy: -57.775
bonds (distance) P-C4' energy: -62.294
flat angles C4'-P-C4' energy: -62.424
flat angles P-C4'-P energy: -44.310
tors. eta vs tors. theta energy: -72.944
Dist. restrs. and SS energy: 8.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -825.350225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.350225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.620919 (E_RNA)
where:
Base-Base interactions energy: -550.751
where: short stacking energy: -222.729
Base-Backbone interact. energy: -1.645
local terms energy: -284.225274
where:
bonds (distance) C4'-P energy: -54.585
bonds (distance) P-C4' energy: -68.030
flat angles C4'-P-C4' energy: -64.298
flat angles P-C4'-P energy: -25.784
tors. eta vs tors. theta energy: -71.528
Dist. restrs. and SS energy: 11.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1325.008814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.008814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.807858 (E_RNA)
where:
Base-Base interactions energy: -892.013
where: short stacking energy: -345.964
Base-Backbone interact. energy: -0.737
local terms energy: -433.058033
where:
bonds (distance) C4'-P energy: -81.053
bonds (distance) P-C4' energy: -75.116
flat angles C4'-P-C4' energy: -90.584
flat angles P-C4'-P energy: -69.356
tors. eta vs tors. theta energy: -116.949
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1268.427893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.427893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.927449 (E_RNA)
where:
Base-Base interactions energy: -843.807
where: short stacking energy: -372.910
Base-Backbone interact. energy: -0.574
local terms energy: -425.546631
where:
bonds (distance) C4'-P energy: -74.211
bonds (distance) P-C4' energy: -77.234
flat angles C4'-P-C4' energy: -89.393
flat angles P-C4'-P energy: -58.101
tors. eta vs tors. theta energy: -126.608
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1199.009203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.009203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.314829 (E_RNA)
where:
Base-Base interactions energy: -786.028
where: short stacking energy: -343.524
Base-Backbone interact. energy: -0.432
local terms energy: -413.854711
where:
bonds (distance) C4'-P energy: -69.984
bonds (distance) P-C4' energy: -70.879
flat angles C4'-P-C4' energy: -91.252
flat angles P-C4'-P energy: -63.889
tors. eta vs tors. theta energy: -117.850
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: 7
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1150.847350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.847350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.740789 (E_RNA)
where:
Base-Base interactions energy: -773.645
where: short stacking energy: -305.587
Base-Backbone interact. energy: 0.239
local terms energy: -379.334483
where:
bonds (distance) C4'-P energy: -66.493
bonds (distance) P-C4' energy: -68.800
flat angles C4'-P-C4' energy: -73.747
flat angles P-C4'-P energy: -54.723
tors. eta vs tors. theta energy: -115.572
Dist. restrs. and SS energy: 1.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -1106.086976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.086976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.261564 (E_RNA)
where:
Base-Base interactions energy: -737.331
where: short stacking energy: -301.347
Base-Backbone interact. energy: -0.474
local terms energy: -371.456427
where:
bonds (distance) C4'-P energy: -71.699
bonds (distance) P-C4' energy: -74.809
flat angles C4'-P-C4' energy: -80.336
flat angles P-C4'-P energy: -49.157
tors. eta vs tors. theta energy: -95.455
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -991.739874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.739874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.559328 (E_RNA)
where:
Base-Base interactions energy: -659.979
where: short stacking energy: -284.046
Base-Backbone interact. energy: 2.769
local terms energy: -345.349715
where:
bonds (distance) C4'-P energy: -72.158
bonds (distance) P-C4' energy: -69.653
flat angles C4'-P-C4' energy: -74.106
flat angles P-C4'-P energy: -45.325
tors. eta vs tors. theta energy: -84.107
Dist. restrs. and SS energy: 10.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -1011.943444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.943444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.776557 (E_RNA)
where:
Base-Base interactions energy: -681.119
where: short stacking energy: -265.884
Base-Backbone interact. energy: -1.247
local terms energy: -338.410713
where:
bonds (distance) C4'-P energy: -51.055
bonds (distance) P-C4' energy: -83.414
flat angles C4'-P-C4' energy: -71.129
flat angles P-C4'-P energy: -42.701
tors. eta vs tors. theta energy: -90.111
Dist. restrs. and SS energy: 8.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -899.766536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.766536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.023265 (E_RNA)
where:
Base-Base interactions energy: -575.223
where: short stacking energy: -242.737
Base-Backbone interact. energy: -1.898
local terms energy: -324.902524
where:
bonds (distance) C4'-P energy: -73.850
bonds (distance) P-C4' energy: -63.410
flat angles C4'-P-C4' energy: -71.999
flat angles P-C4'-P energy: -49.700
tors. eta vs tors. theta energy: -65.945
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -845.326735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.326735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.452933 (E_RNA)
where:
Base-Base interactions energy: -545.705
where: short stacking energy: -213.992
Base-Backbone interact. energy: -0.955
local terms energy: -304.793498
where:
bonds (distance) C4'-P energy: -61.995
bonds (distance) P-C4' energy: -66.454
flat angles C4'-P-C4' energy: -71.012
flat angles P-C4'-P energy: -40.898
tors. eta vs tors. theta energy: -64.434
Dist. restrs. and SS energy: 6.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -829.974297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.974297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.393617 (E_RNA)
where:
Base-Base interactions energy: -553.665
where: short stacking energy: -215.975
Base-Backbone interact. energy: -0.628
local terms energy: -280.100363
where:
bonds (distance) C4'-P energy: -62.097
bonds (distance) P-C4' energy: -55.715
flat angles C4'-P-C4' energy: -72.509
flat angles P-C4'-P energy: -43.015
tors. eta vs tors. theta energy: -46.765
Dist. restrs. and SS energy: 4.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1309.820754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.820754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.822357 (E_RNA)
where:
Base-Base interactions energy: -874.701
where: short stacking energy: -353.610
Base-Backbone interact. energy: 0.400
local terms energy: -436.521210
where:
bonds (distance) C4'-P energy: -79.088
bonds (distance) P-C4' energy: -82.451
flat angles C4'-P-C4' energy: -89.038
flat angles P-C4'-P energy: -61.153
tors. eta vs tors. theta energy: -124.791
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: 2, replica: 5
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1276.485538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.485538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.886249 (E_RNA)
where:
Base-Base interactions energy: -839.564
where: short stacking energy: -362.720
Base-Backbone interact. energy: -0.716
local terms energy: -438.606184
where:
bonds (distance) C4'-P energy: -74.813
bonds (distance) P-C4' energy: -75.816
flat angles C4'-P-C4' energy: -89.208
flat angles P-C4'-P energy: -69.312
tors. eta vs tors. theta energy: -129.457
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: 3, replica: 2
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1232.535371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.535371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.904546 (E_RNA)
where:
Base-Base interactions energy: -823.861
where: short stacking energy: -342.704
Base-Backbone interact. energy: -0.088
local terms energy: -409.956478
where:
bonds (distance) C4'-P energy: -69.226
bonds (distance) P-C4' energy: -78.595
flat angles C4'-P-C4' energy: -87.682
flat angles P-C4'-P energy: -52.658
tors. eta vs tors. theta energy: -121.795
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: 4, replica: 7
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1166.366651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.366651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.323433 (E_RNA)
where:
Base-Base interactions energy: -774.963
where: short stacking energy: -323.683
Base-Backbone interact. energy: -2.529
local terms energy: -390.831233
where:
bonds (distance) C4'-P energy: -72.493
bonds (distance) P-C4' energy: -71.944
flat angles C4'-P-C4' energy: -70.964
flat angles P-C4'-P energy: -52.545
tors. eta vs tors. theta energy: -122.886
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -1083.882270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.882270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.698029 (E_RNA)
where:
Base-Base interactions energy: -722.236
where: short stacking energy: -291.142
Base-Backbone interact. energy: -2.344
local terms energy: -362.117067
where:
bonds (distance) C4'-P energy: -65.333
bonds (distance) P-C4' energy: -70.916
flat angles C4'-P-C4' energy: -72.902
flat angles P-C4'-P energy: -55.535
tors. eta vs tors. theta energy: -97.432
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: 8
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -967.302250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.302250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.299635 (E_RNA)
where:
Base-Base interactions energy: -620.751
where: short stacking energy: -246.171
Base-Backbone interact. energy: -0.112
local terms energy: -350.436895
where:
bonds (distance) C4'-P energy: -80.582
bonds (distance) P-C4' energy: -74.314
flat angles C4'-P-C4' energy: -78.071
flat angles P-C4'-P energy: -46.145
tors. eta vs tors. theta energy: -71.325
Dist. restrs. and SS energy: 3.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -1030.991458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.991458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.663049 (E_RNA)
where:
Base-Base interactions energy: -672.687
where: short stacking energy: -251.034
Base-Backbone interact. energy: -1.814
local terms energy: -362.162000
where:
bonds (distance) C4'-P energy: -67.573
bonds (distance) P-C4' energy: -64.215
flat angles C4'-P-C4' energy: -86.360
flat angles P-C4'-P energy: -55.362
tors. eta vs tors. theta energy: -88.652
Dist. restrs. and SS energy: 5.672 (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: 1
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -906.139955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.139955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.316513 (E_RNA)
where:
Base-Base interactions energy: -579.818
where: short stacking energy: -235.513
Base-Backbone interact. energy: -0.456
local terms energy: -330.042506
where:
bonds (distance) C4'-P energy: -57.272
bonds (distance) P-C4' energy: -70.456
flat angles C4'-P-C4' energy: -80.178
flat angles P-C4'-P energy: -45.558
tors. eta vs tors. theta energy: -76.578
Dist. restrs. and SS energy: 4.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -845.516309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.516309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.388442 (E_RNA)
where:
Base-Base interactions energy: -537.172
where: short stacking energy: -218.852
Base-Backbone interact. energy: 0.918
local terms energy: -314.134670
where:
bonds (distance) C4'-P energy: -65.921
bonds (distance) P-C4' energy: -53.476
flat angles C4'-P-C4' energy: -74.835
flat angles P-C4'-P energy: -51.947
tors. eta vs tors. theta energy: -67.957
Dist. restrs. and SS energy: 4.872 (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: 10
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -767.755132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.755132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.384980 (E_RNA)
where:
Base-Base interactions energy: -503.377
where: short stacking energy: -227.549
Base-Backbone interact. energy: 3.163
local terms energy: -280.170128
where:
bonds (distance) C4'-P energy: -57.739
bonds (distance) P-C4' energy: -57.888
flat angles C4'-P-C4' energy: -63.449
flat angles P-C4'-P energy: -46.026
tors. eta vs tors. theta energy: -55.068
Dist. restrs. and SS energy: 12.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1314.634017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.634017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.193329 (E_RNA)
where:
Base-Base interactions energy: -895.675
where: short stacking energy: -372.506
Base-Backbone interact. energy: -1.070
local terms energy: -419.448148
where:
bonds (distance) C4'-P energy: -69.996
bonds (distance) P-C4' energy: -78.660
flat angles C4'-P-C4' energy: -87.256
flat angles P-C4'-P energy: -53.431
tors. eta vs tors. theta energy: -130.105
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1262.764817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.764817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.409993 (E_RNA)
where:
Base-Base interactions energy: -849.752
where: short stacking energy: -352.505
Base-Backbone interact. energy: -0.782
local terms energy: -413.876105
where:
bonds (distance) C4'-P energy: -76.799
bonds (distance) P-C4' energy: -73.601
flat angles C4'-P-C4' energy: -82.382
flat angles P-C4'-P energy: -57.107
tors. eta vs tors. theta energy: -123.987
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: 3, replica: 5
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1217.123515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.123515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.177715 (E_RNA)
where:
Base-Base interactions energy: -811.318
where: short stacking energy: -346.656
Base-Backbone interact. energy: -0.705
local terms energy: -406.154699
where:
bonds (distance) C4'-P energy: -85.146
bonds (distance) P-C4' energy: -64.746
flat angles C4'-P-C4' energy: -85.810
flat angles P-C4'-P energy: -50.942
tors. eta vs tors. theta energy: -119.511
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: 4, replica: 7
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -1161.208928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.208928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.140534 (E_RNA)
where:
Base-Base interactions energy: -766.240
where: short stacking energy: -315.809
Base-Backbone interact. energy: -0.815
local terms energy: -395.084985
where:
bonds (distance) C4'-P energy: -77.800
bonds (distance) P-C4' energy: -60.175
flat angles C4'-P-C4' energy: -86.307
flat angles P-C4'-P energy: -58.480
tors. eta vs tors. theta energy: -112.323
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: 5, replica: 3
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1090.427365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.427365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.649835 (E_RNA)
where:
Base-Base interactions energy: -728.258
where: short stacking energy: -287.185
Base-Backbone interact. energy: 1.539
local terms energy: -365.930001
where:
bonds (distance) C4'-P energy: -74.467
bonds (distance) P-C4' energy: -72.551
flat angles C4'-P-C4' energy: -79.045
flat angles P-C4'-P energy: -55.315
tors. eta vs tors. theta energy: -84.551
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -1027.324589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.324589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.767923 (E_RNA)
where:
Base-Base interactions energy: -700.426
where: short stacking energy: -283.637
Base-Backbone interact. energy: 0.828
local terms energy: -334.169940
where:
bonds (distance) C4'-P energy: -55.778
bonds (distance) P-C4' energy: -64.461
flat angles C4'-P-C4' energy: -74.491
flat angles P-C4'-P energy: -54.236
tors. eta vs tors. theta energy: -85.204
Dist. restrs. and SS energy: 6.443 (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: 8
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -964.116489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.116489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.950883 (E_RNA)
where:
Base-Base interactions energy: -642.529
where: short stacking energy: -272.558
Base-Backbone interact. energy: -0.904
local terms energy: -327.518440
where:
bonds (distance) C4'-P energy: -81.252
bonds (distance) P-C4' energy: -52.590
flat angles C4'-P-C4' energy: -70.190
flat angles P-C4'-P energy: -44.047
tors. eta vs tors. theta energy: -79.440
Dist. restrs. and SS energy: 6.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -867.137859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.137859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.445728 (E_RNA)
where:
Base-Base interactions energy: -549.824
where: short stacking energy: -219.012
Base-Backbone interact. energy: 4.223
local terms energy: -329.844904
where:
bonds (distance) C4'-P energy: -61.369
bonds (distance) P-C4' energy: -72.027
flat angles C4'-P-C4' energy: -75.578
flat angles P-C4'-P energy: -55.056
tors. eta vs tors. theta energy: -65.816
Dist. restrs. and SS energy: 8.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -830.662369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.662369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.163157 (E_RNA)
where:
Base-Base interactions energy: -535.791
where: short stacking energy: -218.401
Base-Backbone interact. energy: 0.080
local terms energy: -300.452623
where:
bonds (distance) C4'-P energy: -58.669
bonds (distance) P-C4' energy: -74.429
flat angles C4'-P-C4' energy: -61.276
flat angles P-C4'-P energy: -40.426
tors. eta vs tors. theta energy: -65.653
Dist. restrs. and SS energy: 5.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -799.355750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.355750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.005680 (E_RNA)
where:
Base-Base interactions energy: -519.516
where: short stacking energy: -221.989
Base-Backbone interact. energy: -0.052
local terms energy: -286.437398
where:
bonds (distance) C4'-P energy: -58.733
bonds (distance) P-C4' energy: -52.868
flat angles C4'-P-C4' energy: -73.635
flat angles P-C4'-P energy: -44.810
tors. eta vs tors. theta energy: -56.391
Dist. restrs. and SS energy: 6.650 (S_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: -1334.255466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.255466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.599832 (E_RNA)
where:
Base-Base interactions energy: -897.116
where: short stacking energy: -365.893
Base-Backbone interact. energy: -2.365
local terms energy: -436.118880
where:
bonds (distance) C4'-P energy: -85.205
bonds (distance) P-C4' energy: -76.493
flat angles C4'-P-C4' energy: -82.908
flat angles P-C4'-P energy: -64.441
tors. eta vs tors. theta energy: -127.073
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1258.152647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.152647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.042841 (E_RNA)
where:
Base-Base interactions energy: -847.220
where: short stacking energy: -363.378
Base-Backbone interact. energy: 0.344
local terms energy: -412.166292
where:
bonds (distance) C4'-P energy: -60.485
bonds (distance) P-C4' energy: -80.305
flat angles C4'-P-C4' energy: -85.988
flat angles P-C4'-P energy: -58.726
tors. eta vs tors. theta energy: -126.662
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: 3, replica: 5
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1186.477594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.477594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.235107 (E_RNA)
where:
Base-Base interactions energy: -762.967
where: short stacking energy: -332.735
Base-Backbone interact. energy: -1.266
local terms energy: -423.001579
where:
bonds (distance) C4'-P energy: -82.570
bonds (distance) P-C4' energy: -74.215
flat angles C4'-P-C4' energy: -90.547
flat angles P-C4'-P energy: -66.762
tors. eta vs tors. theta energy: -108.907
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1180.110625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.110625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.112974 (E_RNA)
where:
Base-Base interactions energy: -782.423
where: short stacking energy: -331.517
Base-Backbone interact. energy: -0.923
local terms energy: -398.767127
where:
bonds (distance) C4'-P energy: -76.081
bonds (distance) P-C4' energy: -72.812
flat angles C4'-P-C4' energy: -81.391
flat angles P-C4'-P energy: -48.232
tors. eta vs tors. theta energy: -120.252
Dist. restrs. and SS energy: 2.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1096.066650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.066650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.153587 (E_RNA)
where:
Base-Base interactions energy: -745.546
where: short stacking energy: -297.520
Base-Backbone interact. energy: -1.100
local terms energy: -352.507354
where:
bonds (distance) C4'-P energy: -62.965
bonds (distance) P-C4' energy: -73.377
flat angles C4'-P-C4' energy: -72.729
flat angles P-C4'-P energy: -47.309
tors. eta vs tors. theta energy: -96.128
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: 6, replica: 4
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -1039.288250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.288250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.222387 (E_RNA)
where:
Base-Base interactions energy: -714.322
where: short stacking energy: -280.203
Base-Backbone interact. energy: -2.116
local terms energy: -330.783833
where:
bonds (distance) C4'-P energy: -66.072
bonds (distance) P-C4' energy: -70.162
flat angles C4'-P-C4' energy: -71.325
flat angles P-C4'-P energy: -39.974
tors. eta vs tors. theta energy: -83.250
Dist. restrs. and SS energy: 7.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -936.132766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.132766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.056463 (E_RNA)
where:
Base-Base interactions energy: -619.565
where: short stacking energy: -261.094
Base-Backbone interact. energy: 2.081
local terms energy: -322.572471
where:
bonds (distance) C4'-P energy: -58.296
bonds (distance) P-C4' energy: -70.357
flat angles C4'-P-C4' energy: -64.637
flat angles P-C4'-P energy: -49.221
tors. eta vs tors. theta energy: -80.061
Dist. restrs. and SS energy: 3.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -874.649066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.649066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.004203 (E_RNA)
where:
Base-Base interactions energy: -583.999
where: short stacking energy: -224.406
Base-Backbone interact. energy: -0.845
local terms energy: -297.160687
where:
bonds (distance) C4'-P energy: -63.048
bonds (distance) P-C4' energy: -56.113
flat angles C4'-P-C4' energy: -73.656
flat angles P-C4'-P energy: -40.289
tors. eta vs tors. theta energy: -64.054
Dist. restrs. and SS energy: 7.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -851.506208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.506208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.785342 (E_RNA)
where:
Base-Base interactions energy: -539.451
where: short stacking energy: -217.101
Base-Backbone interact. energy: 4.120
local terms energy: -320.453744
where:
bonds (distance) C4'-P energy: -73.520
bonds (distance) P-C4' energy: -56.312
flat angles C4'-P-C4' energy: -67.134
flat angles P-C4'-P energy: -45.378
tors. eta vs tors. theta energy: -78.110
Dist. restrs. and SS energy: 4.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -787.228057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.228057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.247420 (E_RNA)
where:
Base-Base interactions energy: -505.971
where: short stacking energy: -203.043
Base-Backbone interact. energy: -1.849
local terms energy: -293.427723
where:
bonds (distance) C4'-P energy: -64.071
bonds (distance) P-C4' energy: -56.721
flat angles C4'-P-C4' energy: -62.472
flat angles P-C4'-P energy: -48.133
tors. eta vs tors. theta energy: -62.031
Dist. restrs. and SS energy: 14.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1328.392067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.392067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.215512 (E_RNA)
where:
Base-Base interactions energy: -888.296
where: short stacking energy: -358.400
Base-Backbone interact. energy: -2.449
local terms energy: -439.470552
where:
bonds (distance) C4'-P energy: -85.850
bonds (distance) P-C4' energy: -78.151
flat angles C4'-P-C4' energy: -91.510
flat angles P-C4'-P energy: -59.041
tors. eta vs tors. theta energy: -124.919
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1266.410298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.410298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.406289 (E_RNA)
where:
Base-Base interactions energy: -838.804
where: short stacking energy: -343.961
Base-Backbone interact. energy: 1.002
local terms energy: -430.603756
where:
bonds (distance) C4'-P energy: -75.679
bonds (distance) P-C4' energy: -84.706
flat angles C4'-P-C4' energy: -91.403
flat angles P-C4'-P energy: -57.742
tors. eta vs tors. theta energy: -121.074
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -1212.729788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.729788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.471955 (E_RNA)
where:
Base-Base interactions energy: -803.973
where: short stacking energy: -321.891
Base-Backbone interact. energy: -0.428
local terms energy: -409.071047
where:
bonds (distance) C4'-P energy: -75.328
bonds (distance) P-C4' energy: -77.615
flat angles C4'-P-C4' energy: -82.155
flat angles P-C4'-P energy: -64.377
tors. eta vs tors. theta energy: -109.596
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: 7
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1178.142108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.142108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.244773 (E_RNA)
where:
Base-Base interactions energy: -781.206
where: short stacking energy: -334.596
Base-Backbone interact. energy: -1.017
local terms energy: -397.022073
where:
bonds (distance) C4'-P energy: -72.832
bonds (distance) P-C4' energy: -71.514
flat angles C4'-P-C4' energy: -88.187
flat angles P-C4'-P energy: -50.055
tors. eta vs tors. theta energy: -114.434
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: 5, replica: 3
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -1113.336321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.336321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.960267 (E_RNA)
where:
Base-Base interactions energy: -731.545
where: short stacking energy: -301.617
Base-Backbone interact. energy: -2.145
local terms energy: -381.269754
where:
bonds (distance) C4'-P energy: -77.067
bonds (distance) P-C4' energy: -86.185
flat angles C4'-P-C4' energy: -80.642
flat angles P-C4'-P energy: -43.131
tors. eta vs tors. theta energy: -94.245
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: 6, replica: 4
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -1030.751827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.751827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.658830 (E_RNA)
where:
Base-Base interactions energy: -687.945
where: short stacking energy: -276.127
Base-Backbone interact. energy: -1.123
local terms energy: -347.591491
where:
bonds (distance) C4'-P energy: -67.978
bonds (distance) P-C4' energy: -62.383
flat angles C4'-P-C4' energy: -78.609
flat angles P-C4'-P energy: -46.077
tors. eta vs tors. theta energy: -92.544
Dist. restrs. and SS energy: 5.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -975.110077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.110077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.724182 (E_RNA)
where:
Base-Base interactions energy: -631.400
where: short stacking energy: -257.365
Base-Backbone interact. energy: -0.949
local terms energy: -344.375258
where:
bonds (distance) C4'-P energy: -70.600
bonds (distance) P-C4' energy: -75.899
flat angles C4'-P-C4' energy: -66.441
flat angles P-C4'-P energy: -52.811
tors. eta vs tors. theta energy: -78.624
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -885.762595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.762595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.678795 (E_RNA)
where:
Base-Base interactions energy: -563.558
where: short stacking energy: -243.559
Base-Backbone interact. energy: -1.383
local terms energy: -327.737847
where:
bonds (distance) C4'-P energy: -57.840
bonds (distance) P-C4' energy: -80.842
flat angles C4'-P-C4' energy: -59.395
flat angles P-C4'-P energy: -47.673
tors. eta vs tors. theta energy: -81.988
Dist. restrs. and SS energy: 6.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -846.629152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.629152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.049054 (E_RNA)
where:
Base-Base interactions energy: -555.196
where: short stacking energy: -220.533
Base-Backbone interact. energy: -1.685
local terms energy: -300.167893
where:
bonds (distance) C4'-P energy: -68.922
bonds (distance) P-C4' energy: -65.890
flat angles C4'-P-C4' energy: -65.399
flat angles P-C4'-P energy: -41.935
tors. eta vs tors. theta energy: -58.022
Dist. restrs. and SS energy: 10.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -788.488119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.488119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.438164 (E_RNA)
where:
Base-Base interactions energy: -499.272
where: short stacking energy: -204.787
Base-Backbone interact. energy: -1.205
local terms energy: -295.961137
where:
bonds (distance) C4'-P energy: -57.856
bonds (distance) P-C4' energy: -68.455
flat angles C4'-P-C4' energy: -73.184
flat angles P-C4'-P energy: -33.035
tors. eta vs tors. theta energy: -63.431
Dist. restrs. and SS energy: 7.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1317.016321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.016321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.716256 (E_RNA)
where:
Base-Base interactions energy: -897.617
where: short stacking energy: -346.806
Base-Backbone interact. energy: -1.990
local terms energy: -420.108721
where:
bonds (distance) C4'-P energy: -76.957
bonds (distance) P-C4' energy: -67.936
flat angles C4'-P-C4' energy: -96.275
flat angles P-C4'-P energy: -60.998
tors. eta vs tors. theta energy: -117.943
Dist. restrs. and SS energy: 2.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1256.703652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.703652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.972452 (E_RNA)
where:
Base-Base interactions energy: -837.553
where: short stacking energy: -365.256
Base-Backbone interact. energy: -0.389
local terms energy: -420.030831
where:
bonds (distance) C4'-P energy: -63.523
bonds (distance) P-C4' energy: -80.541
flat angles C4'-P-C4' energy: -90.412
flat angles P-C4'-P energy: -61.630
tors. eta vs tors. theta energy: -123.925
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1228.711345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.711345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.897913 (E_RNA)
where:
Base-Base interactions energy: -809.340
where: short stacking energy: -344.639
Base-Backbone interact. energy: -0.331
local terms energy: -420.226632
where:
bonds (distance) C4'-P energy: -77.328
bonds (distance) P-C4' energy: -89.314
flat angles C4'-P-C4' energy: -87.070
flat angles P-C4'-P energy: -49.676
tors. eta vs tors. theta energy: -116.838
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: 4, replica: 7
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -1165.702389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.702389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.089556 (E_RNA)
where:
Base-Base interactions energy: -766.137
where: short stacking energy: -330.674
Base-Backbone interact. energy: -0.539
local terms energy: -400.413879
where:
bonds (distance) C4'-P energy: -79.071
bonds (distance) P-C4' energy: -71.711
flat angles C4'-P-C4' energy: -87.368
flat angles P-C4'-P energy: -56.534
tors. eta vs tors. theta energy: -105.731
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -1100.793070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.793070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.191775 (E_RNA)
where:
Base-Base interactions energy: -727.446
where: short stacking energy: -295.793
Base-Backbone interact. energy: 2.876
local terms energy: -377.621355
where:
bonds (distance) C4'-P energy: -71.547
bonds (distance) P-C4' energy: -74.068
flat angles C4'-P-C4' energy: -79.842
flat angles P-C4'-P energy: -54.859
tors. eta vs tors. theta energy: -97.305
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -1017.402217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.402217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.211411 (E_RNA)
where:
Base-Base interactions energy: -677.195
where: short stacking energy: -278.896
Base-Backbone interact. energy: -1.862
local terms energy: -346.154367
where:
bonds (distance) C4'-P energy: -75.754
bonds (distance) P-C4' energy: -64.709
flat angles C4'-P-C4' energy: -65.881
flat angles P-C4'-P energy: -52.280
tors. eta vs tors. theta energy: -87.530
Dist. restrs. and SS energy: 7.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -989.587462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.587462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.496896 (E_RNA)
where:
Base-Base interactions energy: -657.470
where: short stacking energy: -262.104
Base-Backbone interact. energy: 1.735
local terms energy: -336.761690
where:
bonds (distance) C4'-P energy: -62.487
bonds (distance) P-C4' energy: -63.696
flat angles C4'-P-C4' energy: -69.189
flat angles P-C4'-P energy: -51.851
tors. eta vs tors. theta energy: -89.538
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -883.219884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.219884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.678193 (E_RNA)
where:
Base-Base interactions energy: -591.129
where: short stacking energy: -240.499
Base-Backbone interact. energy: 0.346
local terms energy: -298.895028
where:
bonds (distance) C4'-P energy: -48.071
bonds (distance) P-C4' energy: -60.759
flat angles C4'-P-C4' energy: -65.786
flat angles P-C4'-P energy: -55.599
tors. eta vs tors. theta energy: -68.679
Dist. restrs. and SS energy: 6.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -876.277261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.277261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.911308 (E_RNA)
where:
Base-Base interactions energy: -566.511
where: short stacking energy: -237.530
Base-Backbone interact. energy: 3.145
local terms energy: -320.545202
where:
bonds (distance) C4'-P energy: -67.353
bonds (distance) P-C4' energy: -64.178
flat angles C4'-P-C4' energy: -70.719
flat angles P-C4'-P energy: -48.693
tors. eta vs tors. theta energy: -69.602
Dist. restrs. and SS energy: 7.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -845.842599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.842599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.303148 (E_RNA)
where:
Base-Base interactions energy: -540.725
where: short stacking energy: -210.768
Base-Backbone interact. energy: -0.111
local terms energy: -314.466998
where:
bonds (distance) C4'-P energy: -63.305
bonds (distance) P-C4' energy: -69.397
flat angles C4'-P-C4' energy: -66.167
flat angles P-C4'-P energy: -41.493
tors. eta vs tors. theta energy: -74.104
Dist. restrs. and SS energy: 9.461 (S_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: 321
Temperature: 0.900000
Total energy: -1309.282714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.282714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.812204 (E_RNA)
where:
Base-Base interactions energy: -876.752
where: short stacking energy: -363.739
Base-Backbone interact. energy: -1.914
local terms energy: -431.146528
where:
bonds (distance) C4'-P energy: -82.453
bonds (distance) P-C4' energy: -87.147
flat angles C4'-P-C4' energy: -89.610
flat angles P-C4'-P energy: -59.948
tors. eta vs tors. theta energy: -111.988
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: 2
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1213.150923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.150923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.047879 (E_RNA)
where:
Base-Base interactions energy: -789.669
where: short stacking energy: -328.815
Base-Backbone interact. energy: -0.732
local terms energy: -423.646464
where:
bonds (distance) C4'-P energy: -75.835
bonds (distance) P-C4' energy: -85.409
flat angles C4'-P-C4' energy: -82.717
flat angles P-C4'-P energy: -62.305
tors. eta vs tors. theta energy: -117.380
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1223.804224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.804224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.958027 (E_RNA)
where:
Base-Base interactions energy: -795.795
where: short stacking energy: -340.867
Base-Backbone interact. energy: -0.274
local terms energy: -430.888986
where:
bonds (distance) C4'-P energy: -67.507
bonds (distance) P-C4' energy: -76.959
flat angles C4'-P-C4' energy: -96.963
flat angles P-C4'-P energy: -64.091
tors. eta vs tors. theta energy: -125.369
Dist. restrs. and SS energy: 3.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -1130.614616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.614616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.099977 (E_RNA)
where:
Base-Base interactions energy: -732.983
where: short stacking energy: -334.434
Base-Backbone interact. energy: -0.470
local terms energy: -398.647189
where:
bonds (distance) C4'-P energy: -75.258
bonds (distance) P-C4' energy: -68.085
flat angles C4'-P-C4' energy: -91.259
flat angles P-C4'-P energy: -50.821
tors. eta vs tors. theta energy: -113.225
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1145.989655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.989655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.273482 (E_RNA)
where:
Base-Base interactions energy: -777.636
where: short stacking energy: -309.282
Base-Backbone interact. energy: -0.201
local terms energy: -370.436049
where:
bonds (distance) C4'-P energy: -66.583
bonds (distance) P-C4' energy: -74.592
flat angles C4'-P-C4' energy: -80.550
flat angles P-C4'-P energy: -47.225
tors. eta vs tors. theta energy: -101.486
Dist. restrs. and SS energy: 2.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -1058.993132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.993132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.341312 (E_RNA)
where:
Base-Base interactions energy: -690.176
where: short stacking energy: -275.488
Base-Backbone interact. energy: -0.520
local terms energy: -373.645364
where:
bonds (distance) C4'-P energy: -72.962
bonds (distance) P-C4' energy: -75.611
flat angles C4'-P-C4' energy: -78.687
flat angles P-C4'-P energy: -49.471
tors. eta vs tors. theta energy: -96.915
Dist. restrs. and SS energy: 5.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -989.436992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.436992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.956718 (E_RNA)
where:
Base-Base interactions energy: -647.644
where: short stacking energy: -259.164
Base-Backbone interact. energy: 1.106
local terms energy: -344.418786
where:
bonds (distance) C4'-P energy: -63.860
bonds (distance) P-C4' energy: -69.035
flat angles C4'-P-C4' energy: -77.330
flat angles P-C4'-P energy: -48.829
tors. eta vs tors. theta energy: -85.366
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -869.161956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.161956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.447226 (E_RNA)
where:
Base-Base interactions energy: -571.396
where: short stacking energy: -229.366
Base-Backbone interact. energy: 0.244
local terms energy: -307.295201
where:
bonds (distance) C4'-P energy: -56.503
bonds (distance) P-C4' energy: -57.656
flat angles C4'-P-C4' energy: -71.433
flat angles P-C4'-P energy: -43.691
tors. eta vs tors. theta energy: -78.013
Dist. restrs. and SS energy: 9.285 (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: 1
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -852.645618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.645618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.062981 (E_RNA)
where:
Base-Base interactions energy: -536.865
where: short stacking energy: -223.767
Base-Backbone interact. energy: 2.349
local terms energy: -327.547118
where:
bonds (distance) C4'-P energy: -64.103
bonds (distance) P-C4' energy: -77.611
flat angles C4'-P-C4' energy: -67.803
flat angles P-C4'-P energy: -51.776
tors. eta vs tors. theta energy: -66.254
Dist. restrs. and SS energy: 9.417 (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: 321
Temperature: 1.350000
Total energy: -807.050654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.050654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.521703 (E_RNA)
where:
Base-Base interactions energy: -519.908
where: short stacking energy: -205.310
Base-Backbone interact. energy: -1.030
local terms energy: -288.584379
where:
bonds (distance) C4'-P energy: -53.127
bonds (distance) P-C4' energy: -58.117
flat angles C4'-P-C4' energy: -66.833
flat angles P-C4'-P energy: -49.158
tors. eta vs tors. theta energy: -61.350
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1328.343049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.343049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.070678 (E_RNA)
where:
Base-Base interactions energy: -891.934
where: short stacking energy: -370.822
Base-Backbone interact. energy: -1.612
local terms energy: -435.523898
where:
bonds (distance) C4'-P energy: -69.895
bonds (distance) P-C4' energy: -82.261
flat angles C4'-P-C4' energy: -94.221
flat angles P-C4'-P energy: -66.695
tors. eta vs tors. theta energy: -122.452
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: 2, replica: 2
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1244.442284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.442284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.709658 (E_RNA)
where:
Base-Base interactions energy: -822.770
where: short stacking energy: -353.260
Base-Backbone interact. energy: -0.821
local terms energy: -422.118462
where:
bonds (distance) C4'-P energy: -78.979
bonds (distance) P-C4' energy: -74.529
flat angles C4'-P-C4' energy: -87.856
flat angles P-C4'-P energy: -52.647
tors. eta vs tors. theta energy: -128.108
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1239.315637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.315637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.147653 (E_RNA)
where:
Base-Base interactions energy: -824.047
where: short stacking energy: -336.150
Base-Backbone interact. energy: -0.696
local terms energy: -418.404570
where:
bonds (distance) C4'-P energy: -70.932
bonds (distance) P-C4' energy: -78.676
flat angles C4'-P-C4' energy: -80.969
flat angles P-C4'-P energy: -64.058
tors. eta vs tors. theta energy: -123.769
Dist. restrs. and SS energy: 3.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1176.540039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.540039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.893854 (E_RNA)
where:
Base-Base interactions energy: -765.553
where: short stacking energy: -325.261
Base-Backbone interact. energy: -0.891
local terms energy: -412.449801
where:
bonds (distance) C4'-P energy: -71.566
bonds (distance) P-C4' energy: -76.279
flat angles C4'-P-C4' energy: -78.846
flat angles P-C4'-P energy: -67.465
tors. eta vs tors. theta energy: -118.294
Dist. restrs. and SS energy: 2.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -1154.948813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.948813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.885975 (E_RNA)
where:
Base-Base interactions energy: -766.355
where: short stacking energy: -310.191
Base-Backbone interact. energy: -0.383
local terms energy: -391.147775
where:
bonds (distance) C4'-P energy: -81.512
bonds (distance) P-C4' energy: -63.938
flat angles C4'-P-C4' energy: -83.423
flat angles P-C4'-P energy: -59.487
tors. eta vs tors. theta energy: -102.788
Dist. restrs. and SS energy: 2.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -1061.019305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.019305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.343431 (E_RNA)
where:
Base-Base interactions energy: -715.658
where: short stacking energy: -284.561
Base-Backbone interact. energy: 1.580
local terms energy: -353.265262
where:
bonds (distance) C4'-P energy: -54.226
bonds (distance) P-C4' energy: -75.634
flat angles C4'-P-C4' energy: -72.331
flat angles P-C4'-P energy: -53.280
tors. eta vs tors. theta energy: -97.794
Dist. restrs. and SS energy: 6.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -977.598621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.598621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.696291 (E_RNA)
where:
Base-Base interactions energy: -648.702
where: short stacking energy: -256.123
Base-Backbone interact. energy: -0.299
local terms energy: -330.695206
where:
bonds (distance) C4'-P energy: -59.625
bonds (distance) P-C4' energy: -67.641
flat angles C4'-P-C4' energy: -81.406
flat angles P-C4'-P energy: -48.174
tors. eta vs tors. theta energy: -73.849
Dist. restrs. and SS energy: 2.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -922.527987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.527987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.098868 (E_RNA)
where:
Base-Base interactions energy: -590.316
where: short stacking energy: -247.904
Base-Backbone interact. energy: -0.560
local terms energy: -336.221930
where:
bonds (distance) C4'-P energy: -65.969
bonds (distance) P-C4' energy: -71.272
flat angles C4'-P-C4' energy: -77.364
flat angles P-C4'-P energy: -44.314
tors. eta vs tors. theta energy: -77.303
Dist. restrs. and SS energy: 4.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -845.795485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.795485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.399856 (E_RNA)
where:
Base-Base interactions energy: -525.855
where: short stacking energy: -203.165
Base-Backbone interact. energy: 3.332
local terms energy: -329.876323
where:
bonds (distance) C4'-P energy: -73.276
bonds (distance) P-C4' energy: -69.707
flat angles C4'-P-C4' energy: -74.875
flat angles P-C4'-P energy: -57.983
tors. eta vs tors. theta energy: -54.036
Dist. restrs. and SS energy: 6.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -803.649644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.649644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.006295 (E_RNA)
where:
Base-Base interactions energy: -516.907
where: short stacking energy: -213.916
Base-Backbone interact. energy: -1.575
local terms energy: -294.524261
where:
bonds (distance) C4'-P energy: -53.948
bonds (distance) P-C4' energy: -67.742
flat angles C4'-P-C4' energy: -58.077
flat angles P-C4'-P energy: -53.787
tors. eta vs tors. theta energy: -60.970
Dist. restrs. and SS energy: 9.357 (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: 323
Temperature: 0.900000
Total energy: -1322.719058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.719058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.727650 (E_RNA)
where:
Base-Base interactions energy: -875.554
where: short stacking energy: -354.541
Base-Backbone interact. energy: -3.986
local terms energy: -444.187579
where:
bonds (distance) C4'-P energy: -79.194
bonds (distance) P-C4' energy: -79.931
flat angles C4'-P-C4' energy: -89.198
flat angles P-C4'-P energy: -69.197
tors. eta vs tors. theta energy: -126.667
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: 2, replica: 2
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1253.046167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.046167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.305280 (E_RNA)
where:
Base-Base interactions energy: -815.878
where: short stacking energy: -362.716
Base-Backbone interact. energy: -1.221
local terms energy: -437.205391
where:
bonds (distance) C4'-P energy: -75.568
bonds (distance) P-C4' energy: -78.128
flat angles C4'-P-C4' energy: -91.411
flat angles P-C4'-P energy: -63.350
tors. eta vs tors. theta energy: -128.749
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -1224.624499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.624499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.816294 (E_RNA)
where:
Base-Base interactions energy: -811.254
where: short stacking energy: -357.831
Base-Backbone interact. energy: -0.213
local terms energy: -414.349055
where:
bonds (distance) C4'-P energy: -72.142
bonds (distance) P-C4' energy: -79.995
flat angles C4'-P-C4' energy: -75.502
flat angles P-C4'-P energy: -62.400
tors. eta vs tors. theta energy: -124.311
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: 4, replica: 7
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1152.734778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.734778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.931636 (E_RNA)
where:
Base-Base interactions energy: -748.806
where: short stacking energy: -309.925
Base-Backbone interact. energy: -1.010
local terms energy: -405.115754
where:
bonds (distance) C4'-P energy: -79.659
bonds (distance) P-C4' energy: -70.220
flat angles C4'-P-C4' energy: -77.285
flat angles P-C4'-P energy: -66.728
tors. eta vs tors. theta energy: -111.224
Dist. restrs. and SS energy: 2.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -1120.152504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.152504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.239748 (E_RNA)
where:
Base-Base interactions energy: -744.246
where: short stacking energy: -289.829
Base-Backbone interact. energy: -0.252
local terms energy: -377.741400
where:
bonds (distance) C4'-P energy: -73.399
bonds (distance) P-C4' energy: -82.258
flat angles C4'-P-C4' energy: -67.940
flat angles P-C4'-P energy: -57.269
tors. eta vs tors. theta energy: -96.875
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -1044.297518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.297518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.255145 (E_RNA)
where:
Base-Base interactions energy: -698.554
where: short stacking energy: -272.443
Base-Backbone interact. energy: 0.033
local terms energy: -347.734041
where:
bonds (distance) C4'-P energy: -67.574
bonds (distance) P-C4' energy: -72.234
flat angles C4'-P-C4' energy: -79.375
flat angles P-C4'-P energy: -46.157
tors. eta vs tors. theta energy: -82.393
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -983.051553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.051553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.333533 (E_RNA)
where:
Base-Base interactions energy: -648.593
where: short stacking energy: -268.199
Base-Backbone interact. energy: -1.126
local terms energy: -338.614308
where:
bonds (distance) C4'-P energy: -62.128
bonds (distance) P-C4' energy: -72.267
flat angles C4'-P-C4' energy: -75.023
flat angles P-C4'-P energy: -44.990
tors. eta vs tors. theta energy: -84.206
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -875.210392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.210392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.373834 (E_RNA)
where:
Base-Base interactions energy: -574.275
where: short stacking energy: -245.966
Base-Backbone interact. energy: -0.795
local terms energy: -310.303659
where:
bonds (distance) C4'-P energy: -60.691
bonds (distance) P-C4' energy: -59.427
flat angles C4'-P-C4' energy: -74.490
flat angles P-C4'-P energy: -45.613
tors. eta vs tors. theta energy: -70.082
Dist. restrs. and SS energy: 10.163 (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: 323
Temperature: 1.300000
Total energy: -797.653625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.653625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.396266 (E_RNA)
where:
Base-Base interactions energy: -519.702
where: short stacking energy: -190.958
Base-Backbone interact. energy: -1.278
local terms energy: -281.416495
where:
bonds (distance) C4'-P energy: -63.944
bonds (distance) P-C4' energy: -55.673
flat angles C4'-P-C4' energy: -66.402
flat angles P-C4'-P energy: -46.831
tors. eta vs tors. theta energy: -48.566
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -794.746725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.746725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.361459 (E_RNA)
where:
Base-Base interactions energy: -513.734
where: short stacking energy: -213.987
Base-Backbone interact. energy: -0.906
local terms energy: -286.721151
where:
bonds (distance) C4'-P energy: -56.701
bonds (distance) P-C4' energy: -66.902
flat angles C4'-P-C4' energy: -58.523
flat angles P-C4'-P energy: -41.111
tors. eta vs tors. theta energy: -63.484
Dist. restrs. and SS energy: 6.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1336.077554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.077554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.925284 (E_RNA)
where:
Base-Base interactions energy: -896.923
where: short stacking energy: -371.322
Base-Backbone interact. energy: -2.843
local terms energy: -438.159745
where:
bonds (distance) C4'-P energy: -81.908
bonds (distance) P-C4' energy: -83.708
flat angles C4'-P-C4' energy: -91.047
flat angles P-C4'-P energy: -54.971
tors. eta vs tors. theta energy: -126.526
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: 2, replica: 2
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1266.481662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.481662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.727182 (E_RNA)
where:
Base-Base interactions energy: -835.966
where: short stacking energy: -371.226
Base-Backbone interact. energy: 0.372
local terms energy: -432.132290
where:
bonds (distance) C4'-P energy: -81.083
bonds (distance) P-C4' energy: -76.848
flat angles C4'-P-C4' energy: -83.478
flat angles P-C4'-P energy: -58.972
tors. eta vs tors. theta energy: -131.751
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1212.694472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.694472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.094032 (E_RNA)
where:
Base-Base interactions energy: -807.889
where: short stacking energy: -345.651
Base-Backbone interact. energy: -0.147
local terms energy: -406.057950
where:
bonds (distance) C4'-P energy: -80.267
bonds (distance) P-C4' energy: -71.964
flat angles C4'-P-C4' energy: -81.864
flat angles P-C4'-P energy: -56.670
tors. eta vs tors. theta energy: -115.292
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: 4, replica: 5
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -1186.024976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.024976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.774718 (E_RNA)
where:
Base-Base interactions energy: -770.697
where: short stacking energy: -330.777
Base-Backbone interact. energy: 0.213
local terms energy: -417.290579
where:
bonds (distance) C4'-P energy: -68.768
bonds (distance) P-C4' energy: -74.579
flat angles C4'-P-C4' energy: -88.370
flat angles P-C4'-P energy: -60.068
tors. eta vs tors. theta energy: -125.506
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: 5, replica: 3
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1102.509661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.509661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.037158 (E_RNA)
where:
Base-Base interactions energy: -735.758
where: short stacking energy: -297.050
Base-Backbone interact. energy: -1.254
local terms energy: -367.025421
where:
bonds (distance) C4'-P energy: -68.632
bonds (distance) P-C4' energy: -79.176
flat angles C4'-P-C4' energy: -77.715
flat angles P-C4'-P energy: -44.945
tors. eta vs tors. theta energy: -96.557
Dist. restrs. and SS energy: 1.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -1061.648593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.648593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.579162 (E_RNA)
where:
Base-Base interactions energy: -705.546
where: short stacking energy: -292.369
Base-Backbone interact. energy: 0.471
local terms energy: -358.504020
where:
bonds (distance) C4'-P energy: -53.807
bonds (distance) P-C4' energy: -72.013
flat angles C4'-P-C4' energy: -86.830
flat angles P-C4'-P energy: -50.077
tors. eta vs tors. theta energy: -95.777
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: 7, replica: 10
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -904.046763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.046763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.865321 (E_RNA)
where:
Base-Base interactions energy: -581.704
where: short stacking energy: -239.841
Base-Backbone interact. energy: -2.006
local terms energy: -325.155576
where:
bonds (distance) C4'-P energy: -65.907
bonds (distance) P-C4' energy: -81.297
flat angles C4'-P-C4' energy: -61.798
flat angles P-C4'-P energy: -45.786
tors. eta vs tors. theta energy: -70.367
Dist. restrs. and SS energy: 4.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -884.017065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.017065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.540278 (E_RNA)
where:
Base-Base interactions energy: -582.940
where: short stacking energy: -229.001
Base-Backbone interact. energy: -0.218
local terms energy: -305.382480
where:
bonds (distance) C4'-P energy: -63.278
bonds (distance) P-C4' energy: -65.192
flat angles C4'-P-C4' energy: -72.886
flat angles P-C4'-P energy: -44.211
tors. eta vs tors. theta energy: -59.816
Dist. restrs. and SS energy: 4.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -832.470249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.470249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.661121 (E_RNA)
where:
Base-Base interactions energy: -563.104
where: short stacking energy: -235.854
Base-Backbone interact. energy: 2.519
local terms energy: -278.076460
where:
bonds (distance) C4'-P energy: -58.138
bonds (distance) P-C4' energy: -58.939
flat angles C4'-P-C4' energy: -67.051
flat angles P-C4'-P energy: -28.281
tors. eta vs tors. theta energy: -65.667
Dist. restrs. and SS energy: 6.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -811.814810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.814810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.876019 (E_RNA)
where:
Base-Base interactions energy: -507.558
where: short stacking energy: -216.624
Base-Backbone interact. energy: -1.328
local terms energy: -311.990535
where:
bonds (distance) C4'-P energy: -64.932
bonds (distance) P-C4' energy: -65.102
flat angles C4'-P-C4' energy: -71.721
flat angles P-C4'-P energy: -52.520
tors. eta vs tors. theta energy: -57.715
Dist. restrs. and SS energy: 9.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1331.185810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.185810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.024276 (E_RNA)
where:
Base-Base interactions energy: -901.256
where: short stacking energy: -370.764
Base-Backbone interact. energy: -4.028
local terms energy: -427.740132
where:
bonds (distance) C4'-P energy: -76.229
bonds (distance) P-C4' energy: -87.148
flat angles C4'-P-C4' energy: -90.417
flat angles P-C4'-P energy: -52.250
tors. eta vs tors. theta energy: -121.696
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1222.659243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.659243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.472315 (E_RNA)
where:
Base-Base interactions energy: -810.422
where: short stacking energy: -344.529
Base-Backbone interact. energy: -1.235
local terms energy: -413.815578
where:
bonds (distance) C4'-P energy: -89.291
bonds (distance) P-C4' energy: -71.441
flat angles C4'-P-C4' energy: -83.442
flat angles P-C4'-P energy: -56.390
tors. eta vs tors. theta energy: -113.251
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1203.358478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.358478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.197318 (E_RNA)
where:
Base-Base interactions energy: -813.853
where: short stacking energy: -344.752
Base-Backbone interact. energy: 0.529
local terms energy: -391.873536
where:
bonds (distance) C4'-P energy: -70.529
bonds (distance) P-C4' energy: -67.277
flat angles C4'-P-C4' energy: -86.621
flat angles P-C4'-P energy: -49.151
tors. eta vs tors. theta energy: -118.295
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1182.091622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.091622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.132535 (E_RNA)
where:
Base-Base interactions energy: -769.643
where: short stacking energy: -315.542
Base-Backbone interact. energy: -0.718
local terms energy: -414.771807
where:
bonds (distance) C4'-P energy: -82.975
bonds (distance) P-C4' energy: -70.858
flat angles C4'-P-C4' energy: -78.584
flat angles P-C4'-P energy: -63.471
tors. eta vs tors. theta energy: -118.883
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1075.235578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.235578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.153991 (E_RNA)
where:
Base-Base interactions energy: -720.740
where: short stacking energy: -286.237
Base-Backbone interact. energy: 1.134
local terms energy: -357.547376
where:
bonds (distance) C4'-P energy: -77.244
bonds (distance) P-C4' energy: -67.566
flat angles C4'-P-C4' energy: -72.595
flat angles P-C4'-P energy: -48.063
tors. eta vs tors. theta energy: -92.079
Dist. restrs. and SS energy: 1.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -1003.335903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.335903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.158594 (E_RNA)
where:
Base-Base interactions energy: -663.323
where: short stacking energy: -278.942
Base-Backbone interact. energy: -1.171
local terms energy: -340.665313
where:
bonds (distance) C4'-P energy: -60.853
bonds (distance) P-C4' energy: -72.333
flat angles C4'-P-C4' energy: -68.363
flat angles P-C4'-P energy: -50.541
tors. eta vs tors. theta energy: -88.574
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -936.426151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.426151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.569926 (E_RNA)
where:
Base-Base interactions energy: -600.701
where: short stacking energy: -255.975
Base-Backbone interact. energy: -0.221
local terms energy: -343.647244
where:
bonds (distance) C4'-P energy: -69.159
bonds (distance) P-C4' energy: -73.710
flat angles C4'-P-C4' energy: -78.360
flat angles P-C4'-P energy: -38.806
tors. eta vs tors. theta energy: -83.612
Dist. restrs. and SS energy: 8.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -857.383221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.383221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.321536 (E_RNA)
where:
Base-Base interactions energy: -535.905
where: short stacking energy: -219.570
Base-Backbone interact. energy: -1.121
local terms energy: -331.296282
where:
bonds (distance) C4'-P energy: -56.675
bonds (distance) P-C4' energy: -86.595
flat angles C4'-P-C4' energy: -79.647
flat angles P-C4'-P energy: -51.787
tors. eta vs tors. theta energy: -56.593
Dist. restrs. and SS energy: 10.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -911.032157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.032157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.552197 (E_RNA)
where:
Base-Base interactions energy: -588.128
where: short stacking energy: -236.417
Base-Backbone interact. energy: 0.405
local terms energy: -325.829012
where:
bonds (distance) C4'-P energy: -65.820
bonds (distance) P-C4' energy: -66.015
flat angles C4'-P-C4' energy: -66.667
flat angles P-C4'-P energy: -42.271
tors. eta vs tors. theta energy: -85.056
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -778.274009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.274009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.862179 (E_RNA)
where:
Base-Base interactions energy: -515.208
where: short stacking energy: -214.935
Base-Backbone interact. energy: 1.628
local terms energy: -271.282396
where:
bonds (distance) C4'-P energy: -51.961
bonds (distance) P-C4' energy: -62.627
flat angles C4'-P-C4' energy: -68.205
flat angles P-C4'-P energy: -32.223
tors. eta vs tors. theta energy: -56.267
Dist. restrs. and SS energy: 6.588 (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: 9
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1341.413657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.413657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.149496 (E_RNA)
where:
Base-Base interactions energy: -907.414
where: short stacking energy: -361.683
Base-Backbone interact. energy: -2.595
local terms energy: -434.140816
where:
bonds (distance) C4'-P energy: -65.732
bonds (distance) P-C4' energy: -85.428
flat angles C4'-P-C4' energy: -93.800
flat angles P-C4'-P energy: -65.475
tors. eta vs tors. theta energy: -123.705
Dist. restrs. and SS energy: 2.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1260.946615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.946615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.970840 (E_RNA)
where:
Base-Base interactions energy: -826.608
where: short stacking energy: -364.087
Base-Backbone interact. energy: -0.246
local terms energy: -435.116449
where:
bonds (distance) C4'-P energy: -69.581
bonds (distance) P-C4' energy: -82.743
flat angles C4'-P-C4' energy: -91.773
flat angles P-C4'-P energy: -67.567
tors. eta vs tors. theta energy: -123.453
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1217.661030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.661030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.034462 (E_RNA)
where:
Base-Base interactions energy: -805.284
where: short stacking energy: -340.405
Base-Backbone interact. energy: -0.368
local terms energy: -414.382889
where:
bonds (distance) C4'-P energy: -73.877
bonds (distance) P-C4' energy: -74.851
flat angles C4'-P-C4' energy: -83.647
flat angles P-C4'-P energy: -63.512
tors. eta vs tors. theta energy: -118.496
Dist. restrs. and SS energy: 2.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1144.544287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.544287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.553033 (E_RNA)
where:
Base-Base interactions energy: -766.725
where: short stacking energy: -327.785
Base-Backbone interact. energy: -0.196
local terms energy: -379.631826
where:
bonds (distance) C4'-P energy: -71.803
bonds (distance) P-C4' energy: -72.373
flat angles C4'-P-C4' energy: -82.700
flat angles P-C4'-P energy: -44.545
tors. eta vs tors. theta energy: -108.212
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: 5, replica: 3
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1107.456821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.456821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.878180 (E_RNA)
where:
Base-Base interactions energy: -762.120
where: short stacking energy: -305.805
Base-Backbone interact. energy: 0.703
local terms energy: -347.462013
where:
bonds (distance) C4'-P energy: -58.502
bonds (distance) P-C4' energy: -59.019
flat angles C4'-P-C4' energy: -80.819
flat angles P-C4'-P energy: -52.288
tors. eta vs tors. theta energy: -96.833
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: 6, replica: 4
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -1050.136305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.136305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.634266 (E_RNA)
where:
Base-Base interactions energy: -683.942
where: short stacking energy: -292.093
Base-Backbone interact. energy: -4.120
local terms energy: -365.572585
where:
bonds (distance) C4'-P energy: -54.339
bonds (distance) P-C4' energy: -77.966
flat angles C4'-P-C4' energy: -81.081
flat angles P-C4'-P energy: -47.668
tors. eta vs tors. theta energy: -104.520
Dist. restrs. and SS energy: 3.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -881.401107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.401107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.046113 (E_RNA)
where:
Base-Base interactions energy: -575.182
where: short stacking energy: -240.399
Base-Backbone interact. energy: 6.805
local terms energy: -320.668268
where:
bonds (distance) C4'-P energy: -58.217
bonds (distance) P-C4' energy: -62.691
flat angles C4'-P-C4' energy: -80.081
flat angles P-C4'-P energy: -54.572
tors. eta vs tors. theta energy: -65.106
Dist. restrs. and SS energy: 7.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -900.225050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.225050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.244895 (E_RNA)
where:
Base-Base interactions energy: -618.177
where: short stacking energy: -245.447
Base-Backbone interact. energy: -0.136
local terms energy: -294.932243
where:
bonds (distance) C4'-P energy: -65.084
bonds (distance) P-C4' energy: -67.535
flat angles C4'-P-C4' energy: -60.758
flat angles P-C4'-P energy: -29.600
tors. eta vs tors. theta energy: -71.955
Dist. restrs. and SS energy: 13.020 (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: 8
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -863.856038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.856038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.006663 (E_RNA)
where:
Base-Base interactions energy: -574.943
where: short stacking energy: -245.312
Base-Backbone interact. energy: 0.964
local terms energy: -300.027773
where:
bonds (distance) C4'-P energy: -52.877
bonds (distance) P-C4' energy: -66.865
flat angles C4'-P-C4' energy: -69.939
flat angles P-C4'-P energy: -40.911
tors. eta vs tors. theta energy: -69.436
Dist. restrs. and SS energy: 10.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -749.259002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.259002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.747500 (E_RNA)
where:
Base-Base interactions energy: -467.269
where: short stacking energy: -183.328
Base-Backbone interact. energy: -0.970
local terms energy: -293.508164
where:
bonds (distance) C4'-P energy: -65.781
bonds (distance) P-C4' energy: -70.972
flat angles C4'-P-C4' energy: -67.543
flat angles P-C4'-P energy: -31.000
tors. eta vs tors. theta energy: -58.213
Dist. restrs. and SS energy: 12.488 (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: 327
Temperature: 0.900000
Total energy: -1335.609764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.609764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.056415 (E_RNA)
where:
Base-Base interactions energy: -912.896
where: short stacking energy: -380.460
Base-Backbone interact. energy: -0.086
local terms energy: -425.074210
where:
bonds (distance) C4'-P energy: -75.787
bonds (distance) P-C4' energy: -80.619
flat angles C4'-P-C4' energy: -86.190
flat angles P-C4'-P energy: -55.349
tors. eta vs tors. theta energy: -127.129
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1236.200647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.200647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.816959 (E_RNA)
where:
Base-Base interactions energy: -822.127
where: short stacking energy: -352.696
Base-Backbone interact. energy: -0.334
local terms energy: -415.355718
where:
bonds (distance) C4'-P energy: -69.527
bonds (distance) P-C4' energy: -74.127
flat angles C4'-P-C4' energy: -89.041
flat angles P-C4'-P energy: -65.171
tors. eta vs tors. theta energy: -117.489
Dist. restrs. and SS energy: 1.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -1198.764711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.764711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.748504 (E_RNA)
where:
Base-Base interactions energy: -788.455
where: short stacking energy: -327.956
Base-Backbone interact. energy: -0.830
local terms energy: -410.463772
where:
bonds (distance) C4'-P energy: -76.139
bonds (distance) P-C4' energy: -70.785
flat angles C4'-P-C4' energy: -90.516
flat angles P-C4'-P energy: -58.920
tors. eta vs tors. theta energy: -114.103
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: 4, replica: 5
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1150.431095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.431095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.939409 (E_RNA)
where:
Base-Base interactions energy: -749.360
where: short stacking energy: -335.819
Base-Backbone interact. energy: -1.335
local terms energy: -401.244281
where:
bonds (distance) C4'-P energy: -75.503
bonds (distance) P-C4' energy: -76.602
flat angles C4'-P-C4' energy: -87.342
flat angles P-C4'-P energy: -49.216
tors. eta vs tors. theta energy: -112.581
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1105.458229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.458229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.365152 (E_RNA)
where:
Base-Base interactions energy: -739.920
where: short stacking energy: -299.115
Base-Backbone interact. energy: -0.548
local terms energy: -365.896836
where:
bonds (distance) C4'-P energy: -78.967
bonds (distance) P-C4' energy: -65.283
flat angles C4'-P-C4' energy: -82.263
flat angles P-C4'-P energy: -45.614
tors. eta vs tors. theta energy: -93.770
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: 327
Temperature: 1.150000
Total energy: -1040.900317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.900317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.162695 (E_RNA)
where:
Base-Base interactions energy: -698.182
where: short stacking energy: -298.060
Base-Backbone interact. energy: -1.387
local terms energy: -342.593459
where:
bonds (distance) C4'-P energy: -72.918
bonds (distance) P-C4' energy: -55.463
flat angles C4'-P-C4' energy: -70.195
flat angles P-C4'-P energy: -49.232
tors. eta vs tors. theta energy: -94.785
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: 7, replica: 1
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -920.954147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.954147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.552043 (E_RNA)
where:
Base-Base interactions energy: -583.798
where: short stacking energy: -239.140
Base-Backbone interact. energy: 1.448
local terms energy: -345.202878
where:
bonds (distance) C4'-P energy: -75.028
bonds (distance) P-C4' energy: -77.893
flat angles C4'-P-C4' energy: -67.327
flat angles P-C4'-P energy: -43.758
tors. eta vs tors. theta energy: -81.198
Dist. restrs. and SS energy: 6.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -883.950754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.950754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.118190 (E_RNA)
where:
Base-Base interactions energy: -578.575
where: short stacking energy: -242.180
Base-Backbone interact. energy: 2.683
local terms energy: -321.226192
where:
bonds (distance) C4'-P energy: -58.053
bonds (distance) P-C4' energy: -67.089
flat angles C4'-P-C4' energy: -82.576
flat angles P-C4'-P energy: -44.635
tors. eta vs tors. theta energy: -68.873
Dist. restrs. and SS energy: 13.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -865.321975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.321975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.837557 (E_RNA)
where:
Base-Base interactions energy: -544.084
where: short stacking energy: -221.672
Base-Backbone interact. energy: -0.821
local terms energy: -323.932883
where:
bonds (distance) C4'-P energy: -79.932
bonds (distance) P-C4' energy: -60.211
flat angles C4'-P-C4' energy: -67.165
flat angles P-C4'-P energy: -47.703
tors. eta vs tors. theta energy: -68.923
Dist. restrs. and SS energy: 3.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -769.531026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.531026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.249177 (E_RNA)
where:
Base-Base interactions energy: -492.683
where: short stacking energy: -204.394
Base-Backbone interact. energy: -0.482
local terms energy: -284.084534
where:
bonds (distance) C4'-P energy: -70.615
bonds (distance) P-C4' energy: -68.595
flat angles C4'-P-C4' energy: -64.690
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -55.031
Dist. restrs. and SS energy: 7.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1340.649165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.649165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.522232 (E_RNA)
where:
Base-Base interactions energy: -909.285
where: short stacking energy: -386.210
Base-Backbone interact. energy: -2.966
local terms energy: -430.271683
where:
bonds (distance) C4'-P energy: -67.998
bonds (distance) P-C4' energy: -73.192
flat angles C4'-P-C4' energy: -90.095
flat angles P-C4'-P energy: -66.640
tors. eta vs tors. theta energy: -132.346
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: 2, replica: 7
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1255.801928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.801928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.135565 (E_RNA)
where:
Base-Base interactions energy: -821.851
where: short stacking energy: -352.667
Base-Backbone interact. energy: -0.064
local terms energy: -436.220752
where:
bonds (distance) C4'-P energy: -76.817
bonds (distance) P-C4' energy: -82.188
flat angles C4'-P-C4' energy: -85.462
flat angles P-C4'-P energy: -64.450
tors. eta vs tors. theta energy: -127.303
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: 3, replica: 2
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1203.541180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.541180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.682989 (E_RNA)
where:
Base-Base interactions energy: -811.613
where: short stacking energy: -326.953
Base-Backbone interact. energy: -0.472
local terms energy: -392.598629
where:
bonds (distance) C4'-P energy: -60.507
bonds (distance) P-C4' energy: -75.110
flat angles C4'-P-C4' energy: -93.297
flat angles P-C4'-P energy: -49.844
tors. eta vs tors. theta energy: -113.840
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1162.033185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.033185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.486153 (E_RNA)
where:
Base-Base interactions energy: -774.510
where: short stacking energy: -322.356
Base-Backbone interact. energy: 1.454
local terms energy: -389.430072
where:
bonds (distance) C4'-P energy: -77.081
bonds (distance) P-C4' energy: -63.166
flat angles C4'-P-C4' energy: -84.591
flat angles P-C4'-P energy: -53.506
tors. eta vs tors. theta energy: -111.085
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: 328
Temperature: 1.100000
Total energy: -1054.613461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.613461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.540335 (E_RNA)
where:
Base-Base interactions energy: -711.806
where: short stacking energy: -289.667
Base-Backbone interact. energy: 1.776
local terms energy: -346.509958
where:
bonds (distance) C4'-P energy: -64.215
bonds (distance) P-C4' energy: -73.082
flat angles C4'-P-C4' energy: -75.425
flat angles P-C4'-P energy: -49.962
tors. eta vs tors. theta energy: -83.825
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -1084.902277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.902277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.486686 (E_RNA)
where:
Base-Base interactions energy: -703.158
where: short stacking energy: -276.775
Base-Backbone interact. energy: -0.716
local terms energy: -382.613105
where:
bonds (distance) C4'-P energy: -76.280
bonds (distance) P-C4' energy: -72.202
flat angles C4'-P-C4' energy: -76.174
flat angles P-C4'-P energy: -55.321
tors. eta vs tors. theta energy: -102.635
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -936.611999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.611999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.826856 (E_RNA)
where:
Base-Base interactions energy: -629.473
where: short stacking energy: -254.783
Base-Backbone interact. energy: -1.426
local terms energy: -308.928656
where:
bonds (distance) C4'-P energy: -65.033
bonds (distance) P-C4' energy: -56.196
flat angles C4'-P-C4' energy: -70.410
flat angles P-C4'-P energy: -47.773
tors. eta vs tors. theta energy: -69.517
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -885.547089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.547089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.659543 (E_RNA)
where:
Base-Base interactions energy: -570.044
where: short stacking energy: -223.220
Base-Backbone interact. energy: 0.316
local terms energy: -317.931050
where:
bonds (distance) C4'-P energy: -65.412
bonds (distance) P-C4' energy: -77.069
flat angles C4'-P-C4' energy: -55.673
flat angles P-C4'-P energy: -46.509
tors. eta vs tors. theta energy: -73.268
Dist. restrs. and SS energy: 2.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -874.567689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.567689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.626671 (E_RNA)
where:
Base-Base interactions energy: -584.586
where: short stacking energy: -235.078
Base-Backbone interact. energy: -0.966
local terms energy: -292.074206
where:
bonds (distance) C4'-P energy: -50.903
bonds (distance) P-C4' energy: -55.282
flat angles C4'-P-C4' energy: -66.546
flat angles P-C4'-P energy: -49.180
tors. eta vs tors. theta energy: -70.163
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -746.663584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.663584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.412875 (E_RNA)
where:
Base-Base interactions energy: -465.120
where: short stacking energy: -195.084
Base-Backbone interact. energy: 1.618
local terms energy: -290.911074
where:
bonds (distance) C4'-P energy: -59.287
bonds (distance) P-C4' energy: -72.286
flat angles C4'-P-C4' energy: -57.272
flat angles P-C4'-P energy: -43.034
tors. eta vs tors. theta energy: -59.033
Dist. restrs. and SS energy: 7.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1330.907035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.907035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.765279 (E_RNA)
where:
Base-Base interactions energy: -897.144
where: short stacking energy: -371.963
Base-Backbone interact. energy: -0.757
local terms energy: -434.864507
where:
bonds (distance) C4'-P energy: -78.291
bonds (distance) P-C4' energy: -76.627
flat angles C4'-P-C4' energy: -89.390
flat angles P-C4'-P energy: -64.872
tors. eta vs tors. theta energy: -125.684
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1253.670056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.670056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.080046 (E_RNA)
where:
Base-Base interactions energy: -828.952
where: short stacking energy: -350.987
Base-Backbone interact. energy: -0.743
local terms energy: -426.384146
where:
bonds (distance) C4'-P energy: -72.220
bonds (distance) P-C4' energy: -70.037
flat angles C4'-P-C4' energy: -91.139
flat angles P-C4'-P energy: -61.707
tors. eta vs tors. theta energy: -131.281
Dist. restrs. and SS energy: 2.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -1236.589868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.589868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.608695 (E_RNA)
where:
Base-Base interactions energy: -821.333
where: short stacking energy: -350.051
Base-Backbone interact. energy: -0.816
local terms energy: -415.459643
where:
bonds (distance) C4'-P energy: -80.779
bonds (distance) P-C4' energy: -72.034
flat angles C4'-P-C4' energy: -88.194
flat angles P-C4'-P energy: -51.839
tors. eta vs tors. theta energy: -122.615
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: 4, replica: 5
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1156.230556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.230556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.403915 (E_RNA)
where:
Base-Base interactions energy: -765.768
where: short stacking energy: -322.405
Base-Backbone interact. energy: -0.462
local terms energy: -391.173401
where:
bonds (distance) C4'-P energy: -75.423
bonds (distance) P-C4' energy: -71.444
flat angles C4'-P-C4' energy: -78.858
flat angles P-C4'-P energy: -55.763
tors. eta vs tors. theta energy: -109.686
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1054.129218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.129218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.160078 (E_RNA)
where:
Base-Base interactions energy: -676.087
where: short stacking energy: -274.275
Base-Backbone interact. energy: -1.376
local terms energy: -379.697070
where:
bonds (distance) C4'-P energy: -82.955
bonds (distance) P-C4' energy: -79.983
flat angles C4'-P-C4' energy: -79.464
flat angles P-C4'-P energy: -44.624
tors. eta vs tors. theta energy: -92.670
Dist. restrs. and SS energy: 3.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -1073.210921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.210921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.701457 (E_RNA)
where:
Base-Base interactions energy: -732.195
where: short stacking energy: -278.158
Base-Backbone interact. energy: -0.912
local terms energy: -341.594085
where:
bonds (distance) C4'-P energy: -64.995
bonds (distance) P-C4' energy: -70.857
flat angles C4'-P-C4' energy: -63.714
flat angles P-C4'-P energy: -40.516
tors. eta vs tors. theta energy: -101.513
Dist. restrs. and SS energy: 1.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -957.051675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.051675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.411471 (E_RNA)
where:
Base-Base interactions energy: -629.356
where: short stacking energy: -233.131
Base-Backbone interact. energy: -0.713
local terms energy: -334.342473
where:
bonds (distance) C4'-P energy: -61.759
bonds (distance) P-C4' energy: -67.389
flat angles C4'-P-C4' energy: -68.506
flat angles P-C4'-P energy: -56.694
tors. eta vs tors. theta energy: -79.995
Dist. restrs. and SS energy: 7.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -837.919867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.919867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.055032 (E_RNA)
where:
Base-Base interactions energy: -522.123
where: short stacking energy: -209.599
Base-Backbone interact. energy: -0.451
local terms energy: -321.480744
where:
bonds (distance) C4'-P energy: -50.524
bonds (distance) P-C4' energy: -77.267
flat angles C4'-P-C4' energy: -76.878
flat angles P-C4'-P energy: -53.019
tors. eta vs tors. theta energy: -63.792
Dist. restrs. and SS energy: 6.135 (S_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: 329
Temperature: 1.300000
Total energy: -880.180821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.180821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.947159 (E_RNA)
where:
Base-Base interactions energy: -584.419
where: short stacking energy: -254.957
Base-Backbone interact. energy: -0.991
local terms energy: -301.536686
where:
bonds (distance) C4'-P energy: -63.322
bonds (distance) P-C4' energy: -55.933
flat angles C4'-P-C4' energy: -73.122
flat angles P-C4'-P energy: -33.929
tors. eta vs tors. theta energy: -75.231
Dist. restrs. and SS energy: 6.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -774.861329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.861329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.655661 (E_RNA)
where:
Base-Base interactions energy: -502.855
where: short stacking energy: -202.794
Base-Backbone interact. energy: 0.429
local terms energy: -281.230371
where:
bonds (distance) C4'-P energy: -57.615
bonds (distance) P-C4' energy: -70.396
flat angles C4'-P-C4' energy: -61.390
flat angles P-C4'-P energy: -42.330
tors. eta vs tors. theta energy: -49.499
Dist. restrs. and SS energy: 8.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1319.410410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.410410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.748540 (E_RNA)
where:
Base-Base interactions energy: -888.479
where: short stacking energy: -356.538
Base-Backbone interact. energy: -1.334
local terms energy: -430.935454
where:
bonds (distance) C4'-P energy: -75.816
bonds (distance) P-C4' energy: -83.882
flat angles C4'-P-C4' energy: -92.498
flat angles P-C4'-P energy: -58.431
tors. eta vs tors. theta energy: -120.307
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1284.744528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.744528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.448819 (E_RNA)
where:
Base-Base interactions energy: -862.102
where: short stacking energy: -376.136
Base-Backbone interact. energy: -0.573
local terms energy: -424.773453
where:
bonds (distance) C4'-P energy: -74.697
bonds (distance) P-C4' energy: -75.651
flat angles C4'-P-C4' energy: -85.371
flat angles P-C4'-P energy: -59.850
tors. eta vs tors. theta energy: -129.204
Dist. restrs. and SS energy: 2.704 (S_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: 330
Temperature: 1.000000
Total energy: -1217.565860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.565860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.845284 (E_RNA)
where:
Base-Base interactions energy: -809.269
where: short stacking energy: -323.248
Base-Backbone interact. energy: 0.388
local terms energy: -409.964834
where:
bonds (distance) C4'-P energy: -67.477
bonds (distance) P-C4' energy: -76.472
flat angles C4'-P-C4' energy: -87.722
flat angles P-C4'-P energy: -59.845
tors. eta vs tors. theta energy: -118.450
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: 4, replica: 5
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1180.542725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.542725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.482593 (E_RNA)
where:
Base-Base interactions energy: -794.308
where: short stacking energy: -321.207
Base-Backbone interact. energy: 0.171
local terms energy: -387.345484
where:
bonds (distance) C4'-P energy: -64.361
bonds (distance) P-C4' energy: -65.586
flat angles C4'-P-C4' energy: -91.426
flat angles P-C4'-P energy: -52.274
tors. eta vs tors. theta energy: -113.699
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: 5, replica: 3
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -1137.163322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.163322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.781744 (E_RNA)
where:
Base-Base interactions energy: -764.046
where: short stacking energy: -300.722
Base-Backbone interact. energy: 0.626
local terms energy: -376.362360
where:
bonds (distance) C4'-P energy: -62.073
bonds (distance) P-C4' energy: -85.483
flat angles C4'-P-C4' energy: -72.104
flat angles P-C4'-P energy: -56.024
tors. eta vs tors. theta energy: -100.678
Dist. restrs. and SS energy: 2.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -1042.884726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.884726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.561653 (E_RNA)
where:
Base-Base interactions energy: -690.284
where: short stacking energy: -277.247
Base-Backbone interact. energy: 4.056
local terms energy: -358.334233
where:
bonds (distance) C4'-P energy: -66.319
bonds (distance) P-C4' energy: -72.434
flat angles C4'-P-C4' energy: -75.598
flat angles P-C4'-P energy: -55.702
tors. eta vs tors. theta energy: -88.281
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: 7, replica: 1
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -906.184239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.184239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.433360 (E_RNA)
where:
Base-Base interactions energy: -577.692
where: short stacking energy: -244.061
Base-Backbone interact. energy: -1.219
local terms energy: -338.522404
where:
bonds (distance) C4'-P energy: -71.379
bonds (distance) P-C4' energy: -68.628
flat angles C4'-P-C4' energy: -76.225
flat angles P-C4'-P energy: -44.471
tors. eta vs tors. theta energy: -77.820
Dist. restrs. and SS energy: 11.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -864.497550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.497550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.429172 (E_RNA)
where:
Base-Base interactions energy: -555.357
where: short stacking energy: -223.926
Base-Backbone interact. energy: -1.433
local terms energy: -315.638961
where:
bonds (distance) C4'-P energy: -70.374
bonds (distance) P-C4' energy: -72.357
flat angles C4'-P-C4' energy: -59.861
flat angles P-C4'-P energy: -44.477
tors. eta vs tors. theta energy: -68.570
Dist. restrs. and SS energy: 7.932 (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: 330
Temperature: 1.300000
Total energy: -839.150248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.150248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.353528 (E_RNA)
where:
Base-Base interactions energy: -549.100
where: short stacking energy: -219.423
Base-Backbone interact. energy: 0.214
local terms energy: -296.467231
where:
bonds (distance) C4'-P energy: -59.840
bonds (distance) P-C4' energy: -61.813
flat angles C4'-P-C4' energy: -68.244
flat angles P-C4'-P energy: -48.300
tors. eta vs tors. theta energy: -58.270
Dist. restrs. and SS energy: 6.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -842.870492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.870492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.116055 (E_RNA)
where:
Base-Base interactions energy: -556.779
where: short stacking energy: -222.893
Base-Backbone interact. energy: 0.803
local terms energy: -289.140639
where:
bonds (distance) C4'-P energy: -60.355
bonds (distance) P-C4' energy: -58.372
flat angles C4'-P-C4' energy: -62.120
flat angles P-C4'-P energy: -43.329
tors. eta vs tors. theta energy: -64.964
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: 9
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1311.241175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.241175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.137888 (E_RNA)
where:
Base-Base interactions energy: -894.542
where: short stacking energy: -357.953
Base-Backbone interact. energy: -2.748
local terms energy: -415.847310
where:
bonds (distance) C4'-P energy: -70.793
bonds (distance) P-C4' energy: -73.407
flat angles C4'-P-C4' energy: -82.765
flat angles P-C4'-P energy: -62.572
tors. eta vs tors. theta energy: -126.311
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1247.112809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.112809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.896184 (E_RNA)
where:
Base-Base interactions energy: -825.705
where: short stacking energy: -329.877
Base-Backbone interact. energy: -1.820
local terms energy: -420.371703
where:
bonds (distance) C4'-P energy: -77.295
bonds (distance) P-C4' energy: -72.646
flat angles C4'-P-C4' energy: -87.051
flat angles P-C4'-P energy: -64.629
tors. eta vs tors. theta energy: -118.750
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -1248.684995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.684995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.168693 (E_RNA)
where:
Base-Base interactions energy: -812.920
where: short stacking energy: -342.760
Base-Backbone interact. energy: 0.525
local terms energy: -437.773206
where:
bonds (distance) C4'-P energy: -74.714
bonds (distance) P-C4' energy: -71.498
flat angles C4'-P-C4' energy: -96.259
flat angles P-C4'-P energy: -66.027
tors. eta vs tors. theta energy: -129.276
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1194.492290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.492290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.506492 (E_RNA)
where:
Base-Base interactions energy: -793.278
where: short stacking energy: -345.138
Base-Backbone interact. energy: -1.132
local terms energy: -401.097006
where:
bonds (distance) C4'-P energy: -66.837
bonds (distance) P-C4' energy: -78.835
flat angles C4'-P-C4' energy: -84.297
flat angles P-C4'-P energy: -54.688
tors. eta vs tors. theta energy: -116.441
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: 5, replica: 3
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -1127.132001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.132001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.151499 (E_RNA)
where:
Base-Base interactions energy: -755.510
where: short stacking energy: -293.681
Base-Backbone interact. energy: -1.896
local terms energy: -371.745953
where:
bonds (distance) C4'-P energy: -72.911
bonds (distance) P-C4' energy: -75.976
flat angles C4'-P-C4' energy: -77.947
flat angles P-C4'-P energy: -48.019
tors. eta vs tors. theta energy: -96.893
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: 6, replica: 4
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -1067.921489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.921489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.423113 (E_RNA)
where:
Base-Base interactions energy: -692.886
where: short stacking energy: -281.567
Base-Backbone interact. energy: -1.902
local terms energy: -374.634711
where:
bonds (distance) C4'-P energy: -67.966
bonds (distance) P-C4' energy: -71.062
flat angles C4'-P-C4' energy: -73.639
flat angles P-C4'-P energy: -58.458
tors. eta vs tors. theta energy: -103.510
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -922.839453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.839453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.974722 (E_RNA)
where:
Base-Base interactions energy: -597.809
where: short stacking energy: -244.268
Base-Backbone interact. energy: -0.935
local terms energy: -334.231202
where:
bonds (distance) C4'-P energy: -61.860
bonds (distance) P-C4' energy: -71.391
flat angles C4'-P-C4' energy: -81.027
flat angles P-C4'-P energy: -40.789
tors. eta vs tors. theta energy: -79.164
Dist. restrs. and SS energy: 10.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -856.196325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.196325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.730178 (E_RNA)
where:
Base-Base interactions energy: -560.449
where: short stacking energy: -229.134
Base-Backbone interact. energy: 1.477
local terms energy: -307.758136
where:
bonds (distance) C4'-P energy: -64.194
bonds (distance) P-C4' energy: -72.677
flat angles C4'-P-C4' energy: -65.265
flat angles P-C4'-P energy: -36.061
tors. eta vs tors. theta energy: -69.561
Dist. restrs. and SS energy: 10.534 (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: 331
Temperature: 1.300000
Total energy: -824.651265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.651265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.339713 (E_RNA)
where:
Base-Base interactions energy: -541.299
where: short stacking energy: -215.152
Base-Backbone interact. energy: -0.314
local terms energy: -290.727587
where:
bonds (distance) C4'-P energy: -47.920
bonds (distance) P-C4' energy: -62.198
flat angles C4'-P-C4' energy: -72.077
flat angles P-C4'-P energy: -36.227
tors. eta vs tors. theta energy: -72.305
Dist. restrs. and SS energy: 7.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -805.041712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.041712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.765847 (E_RNA)
where:
Base-Base interactions energy: -538.640
where: short stacking energy: -209.392
Base-Backbone interact. energy: -1.413
local terms energy: -268.712489
where:
bonds (distance) C4'-P energy: -56.703
bonds (distance) P-C4' energy: -58.296
flat angles C4'-P-C4' energy: -61.885
flat angles P-C4'-P energy: -26.200
tors. eta vs tors. theta energy: -65.629
Dist. restrs. and SS energy: 3.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1296.154067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.154067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.080159 (E_RNA)
where:
Base-Base interactions energy: -884.355
where: short stacking energy: -367.852
Base-Backbone interact. energy: -0.031
local terms energy: -413.694359
where:
bonds (distance) C4'-P energy: -68.092
bonds (distance) P-C4' energy: -76.019
flat angles C4'-P-C4' energy: -88.139
flat angles P-C4'-P energy: -58.160
tors. eta vs tors. theta energy: -123.286
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -1242.375875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.375875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.015056 (E_RNA)
where:
Base-Base interactions energy: -837.471
where: short stacking energy: -357.726
Base-Backbone interact. energy: -1.749
local terms energy: -404.795072
where:
bonds (distance) C4'-P energy: -56.237
bonds (distance) P-C4' energy: -72.844
flat angles C4'-P-C4' energy: -89.669
flat angles P-C4'-P energy: -65.189
tors. eta vs tors. theta energy: -120.856
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -1203.078538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.078538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.233978 (E_RNA)
where:
Base-Base interactions energy: -799.931
where: short stacking energy: -332.142
Base-Backbone interact. energy: -2.142
local terms energy: -403.160618
where:
bonds (distance) C4'-P energy: -76.507
bonds (distance) P-C4' energy: -71.028
flat angles C4'-P-C4' energy: -78.726
flat angles P-C4'-P energy: -56.439
tors. eta vs tors. theta energy: -120.459
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -1163.025207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.025207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.386757 (E_RNA)
where:
Base-Base interactions energy: -761.310
where: short stacking energy: -314.520
Base-Backbone interact. energy: -0.896
local terms energy: -403.181354
where:
bonds (distance) C4'-P energy: -68.122
bonds (distance) P-C4' energy: -71.951
flat angles C4'-P-C4' energy: -82.164
flat angles P-C4'-P energy: -58.657
tors. eta vs tors. theta energy: -122.285
Dist. restrs. and SS energy: 2.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -1107.538962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.538962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.704359 (E_RNA)
where:
Base-Base interactions energy: -752.252
where: short stacking energy: -300.979
Base-Backbone interact. energy: 1.057
local terms energy: -357.508605
where:
bonds (distance) C4'-P energy: -66.784
bonds (distance) P-C4' energy: -65.305
flat angles C4'-P-C4' energy: -73.991
flat angles P-C4'-P energy: -47.927
tors. eta vs tors. theta energy: -103.501
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -1049.046135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.046135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.925146 (E_RNA)
where:
Base-Base interactions energy: -704.433
where: short stacking energy: -297.298
Base-Backbone interact. energy: 4.246
local terms energy: -351.738197
where:
bonds (distance) C4'-P energy: -47.926
bonds (distance) P-C4' energy: -69.275
flat angles C4'-P-C4' energy: -74.444
flat angles P-C4'-P energy: -54.874
tors. eta vs tors. theta energy: -105.219
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -937.997830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.997830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.296424 (E_RNA)
where:
Base-Base interactions energy: -592.636
where: short stacking energy: -239.803
Base-Backbone interact. energy: 4.753
local terms energy: -358.413522
where:
bonds (distance) C4'-P energy: -72.622
bonds (distance) P-C4' energy: -74.054
flat angles C4'-P-C4' energy: -74.281
flat angles P-C4'-P energy: -56.024
tors. eta vs tors. theta energy: -81.433
Dist. restrs. and SS energy: 8.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -837.118933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.118933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.270095 (E_RNA)
where:
Base-Base interactions energy: -530.679
where: short stacking energy: -213.820
Base-Backbone interact. energy: 2.838
local terms energy: -319.428625
where:
bonds (distance) C4'-P energy: -69.421
bonds (distance) P-C4' energy: -60.151
flat angles C4'-P-C4' energy: -73.260
flat angles P-C4'-P energy: -58.146
tors. eta vs tors. theta energy: -58.451
Dist. restrs. and SS energy: 10.151 (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: 8
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -825.322071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.322071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.167306 (E_RNA)
where:
Base-Base interactions energy: -552.228
where: short stacking energy: -214.598
Base-Backbone interact. energy: -0.558
local terms energy: -280.381237
where:
bonds (distance) C4'-P energy: -61.659
bonds (distance) P-C4' energy: -55.203
flat angles C4'-P-C4' energy: -53.548
flat angles P-C4'-P energy: -43.693
tors. eta vs tors. theta energy: -66.279
Dist. restrs. and SS energy: 7.845 (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: 332
Temperature: 1.350000
Total energy: -836.936464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.936464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.114302 (E_RNA)
where:
Base-Base interactions energy: -570.878
where: short stacking energy: -220.990
Base-Backbone interact. energy: 6.287
local terms energy: -277.522977
where:
bonds (distance) C4'-P energy: -64.792
bonds (distance) P-C4' energy: -61.447
flat angles C4'-P-C4' energy: -51.448
flat angles P-C4'-P energy: -42.394
tors. eta vs tors. theta energy: -57.441
Dist. restrs. and SS energy: 5.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1271.857423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.857423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.520020 (E_RNA)
where:
Base-Base interactions energy: -851.835
where: short stacking energy: -340.041
Base-Backbone interact. energy: -4.618
local terms energy: -417.067077
where:
bonds (distance) C4'-P energy: -82.130
bonds (distance) P-C4' energy: -70.280
flat angles C4'-P-C4' energy: -89.677
flat angles P-C4'-P energy: -59.456
tors. eta vs tors. theta energy: -115.524
Dist. restrs. and SS energy: 1.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1224.511975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.511975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.034385 (E_RNA)
where:
Base-Base interactions energy: -812.354
where: short stacking energy: -334.680
Base-Backbone interact. energy: 1.453
local terms energy: -415.132933
where:
bonds (distance) C4'-P energy: -72.777
bonds (distance) P-C4' energy: -74.989
flat angles C4'-P-C4' energy: -85.581
flat angles P-C4'-P energy: -59.640
tors. eta vs tors. theta energy: -122.146
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1187.653264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.653264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.630284 (E_RNA)
where:
Base-Base interactions energy: -768.456
where: short stacking energy: -311.798
Base-Backbone interact. energy: -0.465
local terms energy: -421.709264
where:
bonds (distance) C4'-P energy: -82.374
bonds (distance) P-C4' energy: -73.848
flat angles C4'-P-C4' energy: -80.473
flat angles P-C4'-P energy: -72.204
tors. eta vs tors. theta energy: -112.810
Dist. restrs. and SS energy: 2.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -1152.694432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.694432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.155633 (E_RNA)
where:
Base-Base interactions energy: -774.052
where: short stacking energy: -325.683
Base-Backbone interact. energy: -0.063
local terms energy: -381.040271
where:
bonds (distance) C4'-P energy: -60.747
bonds (distance) P-C4' energy: -80.009
flat angles C4'-P-C4' energy: -75.251
flat angles P-C4'-P energy: -49.949
tors. eta vs tors. theta energy: -115.085
Dist. restrs. and SS energy: 2.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -1133.063879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.063879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.851803 (E_RNA)
where:
Base-Base interactions energy: -755.526
where: short stacking energy: -300.612
Base-Backbone interact. energy: -2.713
local terms energy: -376.612965
where:
bonds (distance) C4'-P energy: -77.754
bonds (distance) P-C4' energy: -70.604
flat angles C4'-P-C4' energy: -74.186
flat angles P-C4'-P energy: -54.741
tors. eta vs tors. theta energy: -99.327
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: 6, replica: 4
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -1039.481129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.481129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.473312 (E_RNA)
where:
Base-Base interactions energy: -671.896
where: short stacking energy: -286.686
Base-Backbone interact. energy: -2.936
local terms energy: -366.641386
where:
bonds (distance) C4'-P energy: -60.288
bonds (distance) P-C4' energy: -74.785
flat angles C4'-P-C4' energy: -80.267
flat angles P-C4'-P energy: -52.943
tors. eta vs tors. theta energy: -98.359
Dist. restrs. and SS energy: 1.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -936.063267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.063267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.317094 (E_RNA)
where:
Base-Base interactions energy: -603.229
where: short stacking energy: -257.542
Base-Backbone interact. energy: 1.534
local terms energy: -338.621997
where:
bonds (distance) C4'-P energy: -70.286
bonds (distance) P-C4' energy: -74.975
flat angles C4'-P-C4' energy: -70.828
flat angles P-C4'-P energy: -42.779
tors. eta vs tors. theta energy: -79.754
Dist. restrs. and SS energy: 4.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -851.125848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.125848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.851715 (E_RNA)
where:
Base-Base interactions energy: -550.250
where: short stacking energy: -231.010
Base-Backbone interact. energy: 1.814
local terms energy: -311.415774
where:
bonds (distance) C4'-P energy: -72.622
bonds (distance) P-C4' energy: -61.259
flat angles C4'-P-C4' energy: -60.319
flat angles P-C4'-P energy: -45.821
tors. eta vs tors. theta energy: -71.394
Dist. restrs. and SS energy: 8.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -816.806169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.806169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.833427 (E_RNA)
where:
Base-Base interactions energy: -515.754
where: short stacking energy: -210.344
Base-Backbone interact. energy: -0.568
local terms energy: -309.512051
where:
bonds (distance) C4'-P energy: -60.987
bonds (distance) P-C4' energy: -65.601
flat angles C4'-P-C4' energy: -71.377
flat angles P-C4'-P energy: -46.446
tors. eta vs tors. theta energy: -65.101
Dist. restrs. and SS energy: 9.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -814.187083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.187083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.347899 (E_RNA)
where:
Base-Base interactions energy: -520.513
where: short stacking energy: -219.438
Base-Backbone interact. energy: -1.140
local terms energy: -300.694607
where:
bonds (distance) C4'-P energy: -47.415
bonds (distance) P-C4' energy: -59.170
flat angles C4'-P-C4' energy: -78.375
flat angles P-C4'-P energy: -48.990
tors. eta vs tors. theta energy: -66.744
Dist. restrs. and SS energy: 8.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1286.950069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.950069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.117923 (E_RNA)
where:
Base-Base interactions energy: -851.743
where: short stacking energy: -356.319
Base-Backbone interact. energy: -2.722
local terms energy: -433.653209
where:
bonds (distance) C4'-P energy: -87.421
bonds (distance) P-C4' energy: -80.494
flat angles C4'-P-C4' energy: -88.613
flat angles P-C4'-P energy: -54.458
tors. eta vs tors. theta energy: -122.668
Dist. restrs. and SS energy: 1.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1235.209436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.209436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.337259 (E_RNA)
where:
Base-Base interactions energy: -835.302
where: short stacking energy: -363.807
Base-Backbone interact. energy: 0.492
local terms energy: -402.527107
where:
bonds (distance) C4'-P energy: -69.200
bonds (distance) P-C4' energy: -64.748
flat angles C4'-P-C4' energy: -80.913
flat angles P-C4'-P energy: -63.735
tors. eta vs tors. theta energy: -123.931
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: 3, replica: 7
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1210.504838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.504838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.757610 (E_RNA)
where:
Base-Base interactions energy: -800.330
where: short stacking energy: -317.018
Base-Backbone interact. energy: 3.271
local terms energy: -414.698340
where:
bonds (distance) C4'-P energy: -78.667
bonds (distance) P-C4' energy: -79.085
flat angles C4'-P-C4' energy: -90.464
flat angles P-C4'-P energy: -60.910
tors. eta vs tors. theta energy: -105.573
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -1158.511869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.511869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.081027 (E_RNA)
where:
Base-Base interactions energy: -763.119
where: short stacking energy: -316.413
Base-Backbone interact. energy: -1.477
local terms energy: -396.485180
where:
bonds (distance) C4'-P energy: -74.595
bonds (distance) P-C4' energy: -67.289
flat angles C4'-P-C4' energy: -87.506
flat angles P-C4'-P energy: -59.185
tors. eta vs tors. theta energy: -107.910
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -1126.188033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.188033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.676320 (E_RNA)
where:
Base-Base interactions energy: -758.064
where: short stacking energy: -302.679
Base-Backbone interact. energy: 0.976
local terms energy: -370.588009
where:
bonds (distance) C4'-P energy: -70.131
bonds (distance) P-C4' energy: -74.267
flat angles C4'-P-C4' energy: -81.498
flat angles P-C4'-P energy: -45.046
tors. eta vs tors. theta energy: -99.646
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -1060.339353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.339353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.597902 (E_RNA)
where:
Base-Base interactions energy: -708.911
where: short stacking energy: -296.377
Base-Backbone interact. energy: 0.165
local terms energy: -354.852116
where:
bonds (distance) C4'-P energy: -65.963
bonds (distance) P-C4' energy: -67.429
flat angles C4'-P-C4' energy: -75.438
flat angles P-C4'-P energy: -39.541
tors. eta vs tors. theta energy: -106.481
Dist. restrs. and SS energy: 3.259 (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: 1
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -978.143039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.143039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.443156 (E_RNA)
where:
Base-Base interactions energy: -644.085
where: short stacking energy: -257.748
Base-Backbone interact. energy: 0.127
local terms energy: -343.484839
where:
bonds (distance) C4'-P energy: -67.325
bonds (distance) P-C4' energy: -77.441
flat angles C4'-P-C4' energy: -70.438
flat angles P-C4'-P energy: -44.099
tors. eta vs tors. theta energy: -84.181
Dist. restrs. and SS energy: 9.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -908.253805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.253805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.551619 (E_RNA)
where:
Base-Base interactions energy: -584.040
where: short stacking energy: -257.589
Base-Backbone interact. energy: -0.272
local terms energy: -326.239310
where:
bonds (distance) C4'-P energy: -65.190
bonds (distance) P-C4' energy: -60.147
flat angles C4'-P-C4' energy: -80.643
flat angles P-C4'-P energy: -42.763
tors. eta vs tors. theta energy: -77.496
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: 9, replica: 6
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -841.800104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.800104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.129361 (E_RNA)
where:
Base-Base interactions energy: -548.312
where: short stacking energy: -224.004
Base-Backbone interact. energy: -0.570
local terms energy: -298.247171
where:
bonds (distance) C4'-P energy: -62.421
bonds (distance) P-C4' energy: -66.278
flat angles C4'-P-C4' energy: -66.022
flat angles P-C4'-P energy: -40.346
tors. eta vs tors. theta energy: -63.179
Dist. restrs. and SS energy: 5.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -807.755561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.755561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.290381 (E_RNA)
where:
Base-Base interactions energy: -551.579
where: short stacking energy: -227.885
Base-Backbone interact. energy: -1.974
local terms energy: -265.737440
where:
bonds (distance) C4'-P energy: -56.477
bonds (distance) P-C4' energy: -59.910
flat angles C4'-P-C4' energy: -63.824
flat angles P-C4'-P energy: -28.406
tors. eta vs tors. theta energy: -57.120
Dist. restrs. and SS energy: 11.535 (S_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: 335
Temperature: 0.900000
Total energy: -1302.708422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.708422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.535588 (E_RNA)
where:
Base-Base interactions energy: -877.877
where: short stacking energy: -370.282
Base-Backbone interact. energy: 1.786
local terms energy: -428.444919
where:
bonds (distance) C4'-P energy: -79.032
bonds (distance) P-C4' energy: -75.474
flat angles C4'-P-C4' energy: -87.117
flat angles P-C4'-P energy: -62.658
tors. eta vs tors. theta energy: -124.165
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1219.788630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.788630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.202356 (E_RNA)
where:
Base-Base interactions energy: -809.425
where: short stacking energy: -323.271
Base-Backbone interact. energy: -0.162
local terms energy: -412.614620
where:
bonds (distance) C4'-P energy: -65.136
bonds (distance) P-C4' energy: -77.125
flat angles C4'-P-C4' energy: -95.024
flat angles P-C4'-P energy: -57.612
tors. eta vs tors. theta energy: -117.718
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1224.835519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.835519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.507635 (E_RNA)
where:
Base-Base interactions energy: -809.078
where: short stacking energy: -335.029
Base-Backbone interact. energy: -0.781
local terms energy: -415.649394
where:
bonds (distance) C4'-P energy: -72.022
bonds (distance) P-C4' energy: -78.477
flat angles C4'-P-C4' energy: -84.243
flat angles P-C4'-P energy: -53.774
tors. eta vs tors. theta energy: -127.133
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: 5
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1176.900241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.900241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.047228 (E_RNA)
where:
Base-Base interactions energy: -784.215
where: short stacking energy: -328.125
Base-Backbone interact. energy: -0.152
local terms energy: -394.679427
where:
bonds (distance) C4'-P energy: -72.810
bonds (distance) P-C4' energy: -58.181
flat angles C4'-P-C4' energy: -85.006
flat angles P-C4'-P energy: -65.865
tors. eta vs tors. theta energy: -112.818
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1135.097349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.097349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.334436 (E_RNA)
where:
Base-Base interactions energy: -747.154
where: short stacking energy: -307.693
Base-Backbone interact. energy: -3.139
local terms energy: -388.041450
where:
bonds (distance) C4'-P energy: -74.903
bonds (distance) P-C4' energy: -71.482
flat angles C4'-P-C4' energy: -85.978
flat angles P-C4'-P energy: -53.157
tors. eta vs tors. theta energy: -102.521
Dist. restrs. and SS energy: 3.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -1045.218550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.218550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.739899 (E_RNA)
where:
Base-Base interactions energy: -682.980
where: short stacking energy: -260.693
Base-Backbone interact. energy: 0.643
local terms energy: -364.402795
where:
bonds (distance) C4'-P energy: -82.165
bonds (distance) P-C4' energy: -65.038
flat angles C4'-P-C4' energy: -75.699
flat angles P-C4'-P energy: -51.197
tors. eta vs tors. theta energy: -90.303
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -948.144876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.144876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.979195 (E_RNA)
where:
Base-Base interactions energy: -610.535
where: short stacking energy: -262.268
Base-Backbone interact. energy: -1.145
local terms energy: -341.299541
where:
bonds (distance) C4'-P energy: -60.106
bonds (distance) P-C4' energy: -81.739
flat angles C4'-P-C4' energy: -75.619
flat angles P-C4'-P energy: -44.086
tors. eta vs tors. theta energy: -79.750
Dist. restrs. and SS energy: 4.834 (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: 8
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -885.564349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.564349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.239685 (E_RNA)
where:
Base-Base interactions energy: -579.662
where: short stacking energy: -226.516
Base-Backbone interact. energy: 1.978
local terms energy: -310.555953
where:
bonds (distance) C4'-P energy: -66.915
bonds (distance) P-C4' energy: -53.973
flat angles C4'-P-C4' energy: -77.329
flat angles P-C4'-P energy: -43.572
tors. eta vs tors. theta energy: -68.768
Dist. restrs. and SS energy: 2.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -855.158256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.158256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.001803 (E_RNA)
where:
Base-Base interactions energy: -552.504
where: short stacking energy: -226.014
Base-Backbone interact. energy: 2.567
local terms energy: -310.065164
where:
bonds (distance) C4'-P energy: -54.545
bonds (distance) P-C4' energy: -78.373
flat angles C4'-P-C4' energy: -75.944
flat angles P-C4'-P energy: -36.743
tors. eta vs tors. theta energy: -64.460
Dist. restrs. and SS energy: 4.844 (S_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: 335
Temperature: 1.350000
Total energy: -792.869219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.869219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.905339 (E_RNA)
where:
Base-Base interactions energy: -526.639
where: short stacking energy: -220.084
Base-Backbone interact. energy: 2.406
local terms energy: -274.672225
where:
bonds (distance) C4'-P energy: -57.729
bonds (distance) P-C4' energy: -44.149
flat angles C4'-P-C4' energy: -77.213
flat angles P-C4'-P energy: -35.392
tors. eta vs tors. theta energy: -60.190
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: 9
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1289.454469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.454469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.749347 (E_RNA)
where:
Base-Base interactions energy: -863.227
where: short stacking energy: -348.057
Base-Backbone interact. energy: -3.439
local terms energy: -424.082931
where:
bonds (distance) C4'-P energy: -79.135
bonds (distance) P-C4' energy: -72.969
flat angles C4'-P-C4' energy: -87.636
flat angles P-C4'-P energy: -69.476
tors. eta vs tors. theta energy: -114.866
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: 2, replica: 7
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1221.662538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.662538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.092498 (E_RNA)
where:
Base-Base interactions energy: -796.549
where: short stacking energy: -327.599
Base-Backbone interact. energy: 0.347
local terms energy: -427.890042
where:
bonds (distance) C4'-P energy: -82.896
bonds (distance) P-C4' energy: -79.691
flat angles C4'-P-C4' energy: -79.676
flat angles P-C4'-P energy: -64.615
tors. eta vs tors. theta energy: -121.011
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -1186.907544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.907544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.300352 (E_RNA)
where:
Base-Base interactions energy: -786.666
where: short stacking energy: -327.730
Base-Backbone interact. energy: 0.191
local terms energy: -402.825357
where:
bonds (distance) C4'-P energy: -66.061
bonds (distance) P-C4' energy: -80.285
flat angles C4'-P-C4' energy: -87.759
flat angles P-C4'-P energy: -54.745
tors. eta vs tors. theta energy: -113.975
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1145.824605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.824605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.275971 (E_RNA)
where:
Base-Base interactions energy: -753.820
where: short stacking energy: -314.695
Base-Backbone interact. energy: -0.557
local terms energy: -392.898135
where:
bonds (distance) C4'-P energy: -76.387
bonds (distance) P-C4' energy: -75.098
flat angles C4'-P-C4' energy: -83.950
flat angles P-C4'-P energy: -56.238
tors. eta vs tors. theta energy: -101.225
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -1138.968379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.968379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.513358 (E_RNA)
where:
Base-Base interactions energy: -764.550
where: short stacking energy: -306.571
Base-Backbone interact. energy: -0.430
local terms energy: -377.532824
where:
bonds (distance) C4'-P energy: -71.106
bonds (distance) P-C4' energy: -65.971
flat angles C4'-P-C4' energy: -83.804
flat angles P-C4'-P energy: -51.293
tors. eta vs tors. theta energy: -105.360
Dist. restrs. and SS energy: 3.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -1080.855346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.855346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.816962 (E_RNA)
where:
Base-Base interactions energy: -719.894
where: short stacking energy: -288.641
Base-Backbone interact. energy: 0.881
local terms energy: -363.803250
where:
bonds (distance) C4'-P energy: -69.753
bonds (distance) P-C4' energy: -68.164
flat angles C4'-P-C4' energy: -79.792
flat angles P-C4'-P energy: -55.151
tors. eta vs tors. theta energy: -90.942
Dist. restrs. and SS energy: 1.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -968.445116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.445116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.868688 (E_RNA)
where:
Base-Base interactions energy: -650.192
where: short stacking energy: -244.453
Base-Backbone interact. energy: -0.524
local terms energy: -322.152365
where:
bonds (distance) C4'-P energy: -67.489
bonds (distance) P-C4' energy: -63.081
flat angles C4'-P-C4' energy: -55.425
flat angles P-C4'-P energy: -52.633
tors. eta vs tors. theta energy: -83.525
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: 8, replica: 1
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -891.803882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.803882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.971795 (E_RNA)
where:
Base-Base interactions energy: -585.532
where: short stacking energy: -245.283
Base-Backbone interact. energy: -1.155
local terms energy: -313.285146
where:
bonds (distance) C4'-P energy: -62.656
bonds (distance) P-C4' energy: -61.304
flat angles C4'-P-C4' energy: -69.749
flat angles P-C4'-P energy: -44.044
tors. eta vs tors. theta energy: -75.533
Dist. restrs. and SS energy: 8.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -820.772569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.772569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.831429 (E_RNA)
where:
Base-Base interactions energy: -524.125
where: short stacking energy: -221.092
Base-Backbone interact. energy: 0.217
local terms energy: -301.923747
where:
bonds (distance) C4'-P energy: -58.869
bonds (distance) P-C4' energy: -69.187
flat angles C4'-P-C4' energy: -70.488
flat angles P-C4'-P energy: -33.063
tors. eta vs tors. theta energy: -70.318
Dist. restrs. and SS energy: 5.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -819.738296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.738296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.427688 (E_RNA)
where:
Base-Base interactions energy: -524.888
where: short stacking energy: -201.317
Base-Backbone interact. energy: -2.311
local terms energy: -301.228883
where:
bonds (distance) C4'-P energy: -65.281
bonds (distance) P-C4' energy: -57.261
flat angles C4'-P-C4' energy: -76.711
flat angles P-C4'-P energy: -37.937
tors. eta vs tors. theta energy: -64.039
Dist. restrs. and SS energy: 8.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1276.512741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.512741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.830784 (E_RNA)
where:
Base-Base interactions energy: -850.845
where: short stacking energy: -359.646
Base-Backbone interact. energy: -2.128
local terms energy: -424.858073
where:
bonds (distance) C4'-P energy: -75.147
bonds (distance) P-C4' energy: -78.307
flat angles C4'-P-C4' energy: -82.132
flat angles P-C4'-P energy: -65.712
tors. eta vs tors. theta energy: -123.559
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: 5
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1239.713793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.713793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.896270 (E_RNA)
where:
Base-Base interactions energy: -834.192
where: short stacking energy: -354.269
Base-Backbone interact. energy: -0.333
local terms energy: -407.371638
where:
bonds (distance) C4'-P energy: -65.006
bonds (distance) P-C4' energy: -76.898
flat angles C4'-P-C4' energy: -89.510
flat angles P-C4'-P energy: -53.010
tors. eta vs tors. theta energy: -122.949
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1210.337098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.337098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.275595 (E_RNA)
where:
Base-Base interactions energy: -808.858
where: short stacking energy: -347.435
Base-Backbone interact. energy: -0.608
local terms energy: -401.809300
where:
bonds (distance) C4'-P energy: -69.285
bonds (distance) P-C4' energy: -67.335
flat angles C4'-P-C4' energy: -85.802
flat angles P-C4'-P energy: -58.400
tors. eta vs tors. theta energy: -120.986
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: 4, replica: 2
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -1155.097730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.097730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.735204 (E_RNA)
where:
Base-Base interactions energy: -775.569
where: short stacking energy: -325.060
Base-Backbone interact. energy: -0.311
local terms energy: -380.855244
where:
bonds (distance) C4'-P energy: -64.759
bonds (distance) P-C4' energy: -79.790
flat angles C4'-P-C4' energy: -68.249
flat angles P-C4'-P energy: -55.072
tors. eta vs tors. theta energy: -112.985
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: 5, replica: 3
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1141.526067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.526067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.874323 (E_RNA)
where:
Base-Base interactions energy: -762.892
where: short stacking energy: -310.387
Base-Backbone interact. energy: -2.231
local terms energy: -376.750941
where:
bonds (distance) C4'-P energy: -73.306
bonds (distance) P-C4' energy: -69.096
flat angles C4'-P-C4' energy: -80.677
flat angles P-C4'-P energy: -48.533
tors. eta vs tors. theta energy: -105.139
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: 4
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -1044.183370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.183370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.248415 (E_RNA)
where:
Base-Base interactions energy: -687.066
where: short stacking energy: -275.753
Base-Backbone interact. energy: -1.747
local terms energy: -356.435468
where:
bonds (distance) C4'-P energy: -79.627
bonds (distance) P-C4' energy: -69.086
flat angles C4'-P-C4' energy: -78.197
flat angles P-C4'-P energy: -43.747
tors. eta vs tors. theta energy: -85.779
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: 7, replica: 8
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -976.993380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.993380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.281576 (E_RNA)
where:
Base-Base interactions energy: -612.570
where: short stacking energy: -231.441
Base-Backbone interact. energy: 0.888
local terms energy: -370.598788
where:
bonds (distance) C4'-P energy: -83.401
bonds (distance) P-C4' energy: -75.938
flat angles C4'-P-C4' energy: -76.953
flat angles P-C4'-P energy: -54.703
tors. eta vs tors. theta energy: -79.604
Dist. restrs. and SS energy: 5.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -855.723603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.723603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.686049 (E_RNA)
where:
Base-Base interactions energy: -564.636
where: short stacking energy: -232.856
Base-Backbone interact. energy: -0.988
local terms energy: -303.062356
where:
bonds (distance) C4'-P energy: -56.121
bonds (distance) P-C4' energy: -59.893
flat angles C4'-P-C4' energy: -82.301
flat angles P-C4'-P energy: -39.840
tors. eta vs tors. theta energy: -64.908
Dist. restrs. and SS energy: 12.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -819.482688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.482688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.075918 (E_RNA)
where:
Base-Base interactions energy: -546.377
where: short stacking energy: -235.170
Base-Backbone interact. energy: 1.028
local terms energy: -283.726291
where:
bonds (distance) C4'-P energy: -70.441
bonds (distance) P-C4' energy: -49.818
flat angles C4'-P-C4' energy: -64.433
flat angles P-C4'-P energy: -39.624
tors. eta vs tors. theta energy: -59.410
Dist. restrs. and SS energy: 9.593 (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: 6
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -854.667191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.667191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.180600 (E_RNA)
where:
Base-Base interactions energy: -552.436
where: short stacking energy: -214.160
Base-Backbone interact. energy: 1.266
local terms energy: -311.010507
where:
bonds (distance) C4'-P energy: -64.986
bonds (distance) P-C4' energy: -58.012
flat angles C4'-P-C4' energy: -77.467
flat angles P-C4'-P energy: -37.810
tors. eta vs tors. theta energy: -72.736
Dist. restrs. and SS energy: 7.513 (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: 338
Temperature: 0.900000
Total energy: -1284.532046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.532046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.893355 (E_RNA)
where:
Base-Base interactions energy: -849.773
where: short stacking energy: -344.710
Base-Backbone interact. energy: -2.385
local terms energy: -434.735159
where:
bonds (distance) C4'-P energy: -82.794
bonds (distance) P-C4' energy: -82.724
flat angles C4'-P-C4' energy: -86.920
flat angles P-C4'-P energy: -65.215
tors. eta vs tors. theta energy: -117.081
Dist. restrs. and SS energy: 2.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1250.226617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.226617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.990940 (E_RNA)
where:
Base-Base interactions energy: -817.422
where: short stacking energy: -358.531
Base-Backbone interact. energy: -1.215
local terms energy: -432.353626
where:
bonds (distance) C4'-P energy: -81.172
bonds (distance) P-C4' energy: -75.441
flat angles C4'-P-C4' energy: -85.347
flat angles P-C4'-P energy: -64.263
tors. eta vs tors. theta energy: -126.130
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: 3, replica: 7
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1207.294449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.294449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.247868 (E_RNA)
where:
Base-Base interactions energy: -783.800
where: short stacking energy: -350.955
Base-Backbone interact. energy: 0.639
local terms energy: -425.087025
where:
bonds (distance) C4'-P energy: -69.700
bonds (distance) P-C4' energy: -80.605
flat angles C4'-P-C4' energy: -93.588
flat angles P-C4'-P energy: -59.162
tors. eta vs tors. theta energy: -122.031
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -1170.002293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.002293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.803619 (E_RNA)
where:
Base-Base interactions energy: -773.920
where: short stacking energy: -318.086
Base-Backbone interact. energy: -0.343
local terms energy: -396.540655
where:
bonds (distance) C4'-P energy: -75.320
bonds (distance) P-C4' energy: -67.918
flat angles C4'-P-C4' energy: -88.048
flat angles P-C4'-P energy: -50.706
tors. eta vs tors. theta energy: -114.548
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: 5, replica: 3
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -1137.020776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.020776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.021181 (E_RNA)
where:
Base-Base interactions energy: -754.955
where: short stacking energy: -301.999
Base-Backbone interact. energy: -2.738
local terms energy: -383.328583
where:
bonds (distance) C4'-P energy: -72.226
bonds (distance) P-C4' energy: -76.099
flat angles C4'-P-C4' energy: -84.996
flat angles P-C4'-P energy: -41.000
tors. eta vs tors. theta energy: -109.008
Dist. restrs. and SS energy: 4.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -1031.791451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.791451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.437861 (E_RNA)
where:
Base-Base interactions energy: -682.029
where: short stacking energy: -297.485
Base-Backbone interact. energy: -1.610
local terms energy: -349.798979
where:
bonds (distance) C4'-P energy: -69.317
bonds (distance) P-C4' energy: -70.168
flat angles C4'-P-C4' energy: -75.900
flat angles P-C4'-P energy: -44.179
tors. eta vs tors. theta energy: -90.234
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -953.288782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.288782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.374514 (E_RNA)
where:
Base-Base interactions energy: -615.381
where: short stacking energy: -260.267
Base-Backbone interact. energy: -0.840
local terms energy: -343.153495
where:
bonds (distance) C4'-P energy: -66.309
bonds (distance) P-C4' energy: -73.284
flat angles C4'-P-C4' energy: -80.965
flat angles P-C4'-P energy: -37.621
tors. eta vs tors. theta energy: -84.974
Dist. restrs. and SS energy: 6.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -915.278152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.278152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.546993 (E_RNA)
where:
Base-Base interactions energy: -584.622
where: short stacking energy: -247.882
Base-Backbone interact. energy: 0.375
local terms energy: -339.299436
where:
bonds (distance) C4'-P energy: -70.999
bonds (distance) P-C4' energy: -64.750
flat angles C4'-P-C4' energy: -67.403
flat angles P-C4'-P energy: -56.444
tors. eta vs tors. theta energy: -79.703
Dist. restrs. and SS energy: 8.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -848.547907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.547907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.200122 (E_RNA)
where:
Base-Base interactions energy: -558.806
where: short stacking energy: -234.751
Base-Backbone interact. energy: -1.127
local terms energy: -300.266854
where:
bonds (distance) C4'-P energy: -62.563
bonds (distance) P-C4' energy: -66.557
flat angles C4'-P-C4' energy: -51.241
flat angles P-C4'-P energy: -41.786
tors. eta vs tors. theta energy: -78.120
Dist. restrs. and SS energy: 11.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -822.370933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.370933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.723007 (E_RNA)
where:
Base-Base interactions energy: -526.694
where: short stacking energy: -189.873
Base-Backbone interact. energy: 3.689
local terms energy: -306.717596
where:
bonds (distance) C4'-P energy: -68.255
bonds (distance) P-C4' energy: -66.521
flat angles C4'-P-C4' energy: -62.275
flat angles P-C4'-P energy: -40.143
tors. eta vs tors. theta energy: -69.524
Dist. restrs. and SS energy: 7.352 (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: 9
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1266.636622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.636622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.295527 (E_RNA)
where:
Base-Base interactions energy: -842.251
where: short stacking energy: -350.907
Base-Backbone interact. energy: -1.877
local terms energy: -424.166809
where:
bonds (distance) C4'-P energy: -76.180
bonds (distance) P-C4' energy: -88.952
flat angles C4'-P-C4' energy: -86.682
flat angles P-C4'-P energy: -62.859
tors. eta vs tors. theta energy: -109.494
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1252.292220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.292220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.384008 (E_RNA)
where:
Base-Base interactions energy: -834.193
where: short stacking energy: -330.378
Base-Backbone interact. energy: -0.321
local terms energy: -418.870807
where:
bonds (distance) C4'-P energy: -74.539
bonds (distance) P-C4' energy: -84.515
flat angles C4'-P-C4' energy: -86.918
flat angles P-C4'-P energy: -57.041
tors. eta vs tors. theta energy: -115.859
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1231.977458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.977458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.347374 (E_RNA)
where:
Base-Base interactions energy: -814.166
where: short stacking energy: -364.821
Base-Backbone interact. energy: -1.377
local terms energy: -418.804459
where:
bonds (distance) C4'-P energy: -72.687
bonds (distance) P-C4' energy: -75.263
flat angles C4'-P-C4' energy: -92.330
flat angles P-C4'-P energy: -59.330
tors. eta vs tors. theta energy: -119.195
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: 4, replica: 2
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1167.321552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.321552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.278623 (E_RNA)
where:
Base-Base interactions energy: -796.074
where: short stacking energy: -326.943
Base-Backbone interact. energy: -0.790
local terms energy: -372.414385
where:
bonds (distance) C4'-P energy: -70.838
bonds (distance) P-C4' energy: -50.103
flat angles C4'-P-C4' energy: -83.790
flat angles P-C4'-P energy: -51.111
tors. eta vs tors. theta energy: -116.573
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -1114.165592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.165592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.039349 (E_RNA)
where:
Base-Base interactions energy: -743.594
where: short stacking energy: -289.510
Base-Backbone interact. energy: -3.434
local terms energy: -369.011563
where:
bonds (distance) C4'-P energy: -67.912
bonds (distance) P-C4' energy: -80.855
flat angles C4'-P-C4' energy: -75.628
flat angles P-C4'-P energy: -52.537
tors. eta vs tors. theta energy: -92.079
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -1036.836302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.836302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.063360 (E_RNA)
where:
Base-Base interactions energy: -671.754
where: short stacking energy: -292.452
Base-Backbone interact. energy: -1.403
local terms energy: -364.907071
where:
bonds (distance) C4'-P energy: -67.685
bonds (distance) P-C4' energy: -74.566
flat angles C4'-P-C4' energy: -83.438
flat angles P-C4'-P energy: -44.347
tors. eta vs tors. theta energy: -94.870
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: 7, replica: 1
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -970.815054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.815054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.122298 (E_RNA)
where:
Base-Base interactions energy: -629.381
where: short stacking energy: -256.126
Base-Backbone interact. energy: -2.045
local terms energy: -346.696239
where:
bonds (distance) C4'-P energy: -63.262
bonds (distance) P-C4' energy: -73.863
flat angles C4'-P-C4' energy: -85.132
flat angles P-C4'-P energy: -40.188
tors. eta vs tors. theta energy: -84.251
Dist. restrs. and SS energy: 7.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -898.062534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.062534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.202633 (E_RNA)
where:
Base-Base interactions energy: -552.829
where: short stacking energy: -227.145
Base-Backbone interact. energy: -1.815
local terms energy: -349.559052
where:
bonds (distance) C4'-P energy: -69.911
bonds (distance) P-C4' energy: -65.428
flat angles C4'-P-C4' energy: -80.600
flat angles P-C4'-P energy: -48.894
tors. eta vs tors. theta energy: -84.726
Dist. restrs. and SS energy: 6.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -846.847775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.847775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.850209 (E_RNA)
where:
Base-Base interactions energy: -549.093
where: short stacking energy: -208.708
Base-Backbone interact. energy: -2.243
local terms energy: -303.514303
where:
bonds (distance) C4'-P energy: -67.312
bonds (distance) P-C4' energy: -64.210
flat angles C4'-P-C4' energy: -60.270
flat angles P-C4'-P energy: -41.411
tors. eta vs tors. theta energy: -70.311
Dist. restrs. and SS energy: 8.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -830.279733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.279733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.238707 (E_RNA)
where:
Base-Base interactions energy: -536.324
where: short stacking energy: -203.238
Base-Backbone interact. energy: -2.107
local terms energy: -295.807577
where:
bonds (distance) C4'-P energy: -54.041
bonds (distance) P-C4' energy: -62.991
flat angles C4'-P-C4' energy: -67.371
flat angles P-C4'-P energy: -52.164
tors. eta vs tors. theta energy: -59.242
Dist. restrs. and SS energy: 3.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1299.728301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.728301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.849667 (E_RNA)
where:
Base-Base interactions energy: -870.070
where: short stacking energy: -340.919
Base-Backbone interact. energy: -4.159
local terms energy: -426.620651
where:
bonds (distance) C4'-P energy: -75.225
bonds (distance) P-C4' energy: -80.428
flat angles C4'-P-C4' energy: -93.460
flat angles P-C4'-P energy: -63.830
tors. eta vs tors. theta energy: -113.678
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1283.091642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.091642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.102852 (E_RNA)
where:
Base-Base interactions energy: -855.777
where: short stacking energy: -374.249
Base-Backbone interact. energy: 1.292
local terms energy: -429.617608
where:
bonds (distance) C4'-P energy: -75.523
bonds (distance) P-C4' energy: -76.355
flat angles C4'-P-C4' energy: -87.942
flat angles P-C4'-P energy: -66.266
tors. eta vs tors. theta energy: -123.532
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: 3, replica: 7
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1225.747354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.747354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.924046 (E_RNA)
where:
Base-Base interactions energy: -817.000
where: short stacking energy: -361.927
Base-Backbone interact. energy: -1.115
local terms energy: -409.809443
where:
bonds (distance) C4'-P energy: -75.255
bonds (distance) P-C4' energy: -77.937
flat angles C4'-P-C4' energy: -87.772
flat angles P-C4'-P energy: -47.789
tors. eta vs tors. theta energy: -121.055
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1121.297409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.297409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.630356 (E_RNA)
where:
Base-Base interactions energy: -769.156
where: short stacking energy: -305.698
Base-Backbone interact. energy: 0.090
local terms energy: -356.564328
where:
bonds (distance) C4'-P energy: -70.205
bonds (distance) P-C4' energy: -56.169
flat angles C4'-P-C4' energy: -79.089
flat angles P-C4'-P energy: -51.648
tors. eta vs tors. theta energy: -99.453
Dist. restrs. and SS energy: 4.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -1083.657061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.657061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.556373 (E_RNA)
where:
Base-Base interactions energy: -727.176
where: short stacking energy: -300.524
Base-Backbone interact. energy: 0.071
local terms energy: -358.452030
where:
bonds (distance) C4'-P energy: -64.677
bonds (distance) P-C4' energy: -70.512
flat angles C4'-P-C4' energy: -72.928
flat angles P-C4'-P energy: -55.866
tors. eta vs tors. theta energy: -94.469
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -1058.467546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.467546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.229799 (E_RNA)
where:
Base-Base interactions energy: -688.877
where: short stacking energy: -284.054
Base-Backbone interact. energy: -0.975
local terms energy: -370.378187
where:
bonds (distance) C4'-P energy: -69.206
bonds (distance) P-C4' energy: -77.006
flat angles C4'-P-C4' energy: -69.216
flat angles P-C4'-P energy: -59.551
tors. eta vs tors. theta energy: -95.399
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -958.959799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.959799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.432030 (E_RNA)
where:
Base-Base interactions energy: -640.406
where: short stacking energy: -248.432
Base-Backbone interact. energy: -2.852
local terms energy: -322.174757
where:
bonds (distance) C4'-P energy: -63.828
bonds (distance) P-C4' energy: -55.503
flat angles C4'-P-C4' energy: -73.849
flat angles P-C4'-P energy: -50.288
tors. eta vs tors. theta energy: -78.707
Dist. restrs. and SS energy: 6.472 (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: 340
Temperature: 1.250000
Total energy: -889.183658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.183658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.996958 (E_RNA)
where:
Base-Base interactions energy: -578.191
where: short stacking energy: -210.600
Base-Backbone interact. energy: -1.300
local terms energy: -318.506504
where:
bonds (distance) C4'-P energy: -67.587
bonds (distance) P-C4' energy: -74.660
flat angles C4'-P-C4' energy: -68.337
flat angles P-C4'-P energy: -37.559
tors. eta vs tors. theta energy: -70.364
Dist. restrs. and SS energy: 8.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -862.523562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.523562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.809840 (E_RNA)
where:
Base-Base interactions energy: -543.104
where: short stacking energy: -211.165
Base-Backbone interact. energy: 0.726
local terms energy: -327.431694
where:
bonds (distance) C4'-P energy: -67.323
bonds (distance) P-C4' energy: -66.982
flat angles C4'-P-C4' energy: -73.012
flat angles P-C4'-P energy: -47.265
tors. eta vs tors. theta energy: -72.851
Dist. restrs. and SS energy: 7.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -779.018281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.018281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.965249 (E_RNA)
where:
Base-Base interactions energy: -520.192
where: short stacking energy: -213.025
Base-Backbone interact. energy: 2.829
local terms energy: -271.602032
where:
bonds (distance) C4'-P energy: -58.253
bonds (distance) P-C4' energy: -67.249
flat angles C4'-P-C4' energy: -57.090
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -64.486
Dist. restrs. and SS energy: 9.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1314.861753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.861753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.722675 (E_RNA)
where:
Base-Base interactions energy: -889.723
where: short stacking energy: -355.428
Base-Backbone interact. energy: 1.150
local terms energy: -427.149986
where:
bonds (distance) C4'-P energy: -77.809
bonds (distance) P-C4' energy: -80.986
flat angles C4'-P-C4' energy: -90.827
flat angles P-C4'-P energy: -59.498
tors. eta vs tors. theta energy: -118.030
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: 2, replica: 5
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1287.941693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.941693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.094564 (E_RNA)
where:
Base-Base interactions energy: -860.638
where: short stacking energy: -368.418
Base-Backbone interact. energy: -1.000
local terms energy: -428.455945
where:
bonds (distance) C4'-P energy: -77.180
bonds (distance) P-C4' energy: -74.632
flat angles C4'-P-C4' energy: -97.524
flat angles P-C4'-P energy: -56.133
tors. eta vs tors. theta energy: -122.986
Dist. restrs. and SS energy: 2.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1206.980437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.980437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.080628 (E_RNA)
where:
Base-Base interactions energy: -802.099
where: short stacking energy: -348.711
Base-Backbone interact. energy: -1.285
local terms energy: -406.697065
where:
bonds (distance) C4'-P energy: -73.842
bonds (distance) P-C4' energy: -74.705
flat angles C4'-P-C4' energy: -85.416
flat angles P-C4'-P energy: -57.680
tors. eta vs tors. theta energy: -115.054
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1110.468646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.468646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.627718 (E_RNA)
where:
Base-Base interactions energy: -728.057
where: short stacking energy: -302.636
Base-Backbone interact. energy: -1.686
local terms energy: -381.884926
where:
bonds (distance) C4'-P energy: -74.202
bonds (distance) P-C4' energy: -70.203
flat angles C4'-P-C4' energy: -78.049
flat angles P-C4'-P energy: -61.697
tors. eta vs tors. theta energy: -97.734
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: 5, replica: 3
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1141.014547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.014547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.014668 (E_RNA)
where:
Base-Base interactions energy: -772.118
where: short stacking energy: -323.617
Base-Backbone interact. energy: 1.492
local terms energy: -371.388549
where:
bonds (distance) C4'-P energy: -67.872
bonds (distance) P-C4' energy: -65.092
flat angles C4'-P-C4' energy: -83.440
flat angles P-C4'-P energy: -50.809
tors. eta vs tors. theta energy: -104.175
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: 6, replica: 4
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -1092.612948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.612948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.805531 (E_RNA)
where:
Base-Base interactions energy: -711.900
where: short stacking energy: -299.910
Base-Backbone interact. energy: 1.885
local terms energy: -383.790558
where:
bonds (distance) C4'-P energy: -79.641
bonds (distance) P-C4' energy: -69.815
flat angles C4'-P-C4' energy: -71.947
flat angles P-C4'-P energy: -49.541
tors. eta vs tors. theta energy: -112.846
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: 341
Temperature: 1.200000
Total energy: -977.156660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.156660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.008527 (E_RNA)
where:
Base-Base interactions energy: -649.221
where: short stacking energy: -274.886
Base-Backbone interact. energy: 3.229
local terms energy: -338.016942
where:
bonds (distance) C4'-P energy: -71.786
bonds (distance) P-C4' energy: -65.069
flat angles C4'-P-C4' energy: -69.800
flat angles P-C4'-P energy: -45.831
tors. eta vs tors. theta energy: -85.530
Dist. restrs. and SS energy: 6.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -865.582417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.582417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.339520 (E_RNA)
where:
Base-Base interactions energy: -570.899
where: short stacking energy: -217.205
Base-Backbone interact. energy: -0.716
local terms energy: -302.724626
where:
bonds (distance) C4'-P energy: -65.032
bonds (distance) P-C4' energy: -62.194
flat angles C4'-P-C4' energy: -79.343
flat angles P-C4'-P energy: -32.504
tors. eta vs tors. theta energy: -63.652
Dist. restrs. and SS energy: 8.757 (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: 6
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -833.838115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.838115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.960425 (E_RNA)
where:
Base-Base interactions energy: -552.282
where: short stacking energy: -227.943
Base-Backbone interact. energy: 3.493
local terms energy: -289.170762
where:
bonds (distance) C4'-P energy: -66.483
bonds (distance) P-C4' energy: -59.123
flat angles C4'-P-C4' energy: -66.530
flat angles P-C4'-P energy: -33.855
tors. eta vs tors. theta energy: -63.179
Dist. restrs. and SS energy: 4.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -799.480594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.480594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.114297 (E_RNA)
where:
Base-Base interactions energy: -504.005
where: short stacking energy: -198.817
Base-Backbone interact. energy: -1.251
local terms energy: -302.857445
where:
bonds (distance) C4'-P energy: -51.382
bonds (distance) P-C4' energy: -77.582
flat angles C4'-P-C4' energy: -72.782
flat angles P-C4'-P energy: -45.723
tors. eta vs tors. theta energy: -55.388
Dist. restrs. and SS energy: 8.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1312.902370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.902370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.106494 (E_RNA)
where:
Base-Base interactions energy: -866.977
where: short stacking energy: -353.861
Base-Backbone interact. energy: -0.402
local terms energy: -447.727557
where:
bonds (distance) C4'-P energy: -86.289
bonds (distance) P-C4' energy: -79.940
flat angles C4'-P-C4' energy: -95.071
flat angles P-C4'-P energy: -57.018
tors. eta vs tors. theta energy: -129.409
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1275.617863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.617863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.911074 (E_RNA)
where:
Base-Base interactions energy: -855.185
where: short stacking energy: -349.011
Base-Backbone interact. energy: -2.336
local terms energy: -419.390019
where:
bonds (distance) C4'-P energy: -75.304
bonds (distance) P-C4' energy: -72.539
flat angles C4'-P-C4' energy: -90.809
flat angles P-C4'-P energy: -63.024
tors. eta vs tors. theta energy: -117.714
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: 3, replica: 7
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1199.815314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.815314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.539273 (E_RNA)
where:
Base-Base interactions energy: -794.329
where: short stacking energy: -323.414
Base-Backbone interact. energy: -1.351
local terms energy: -404.859036
where:
bonds (distance) C4'-P energy: -76.981
bonds (distance) P-C4' energy: -79.458
flat angles C4'-P-C4' energy: -85.530
flat angles P-C4'-P energy: -54.931
tors. eta vs tors. theta energy: -107.960
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: 2
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1104.291537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.291537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.809426 (E_RNA)
where:
Base-Base interactions energy: -728.424
where: short stacking energy: -300.843
Base-Backbone interact. energy: -1.335
local terms energy: -377.050887
where:
bonds (distance) C4'-P energy: -70.674
bonds (distance) P-C4' energy: -73.217
flat angles C4'-P-C4' energy: -76.362
flat angles P-C4'-P energy: -55.363
tors. eta vs tors. theta energy: -101.434
Dist. restrs. and SS energy: 2.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1111.874883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.874883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.271196 (E_RNA)
where:
Base-Base interactions energy: -751.563
where: short stacking energy: -306.959
Base-Backbone interact. energy: -1.390
local terms energy: -360.317922
where:
bonds (distance) C4'-P energy: -73.240
bonds (distance) P-C4' energy: -61.713
flat angles C4'-P-C4' energy: -83.114
flat angles P-C4'-P energy: -40.447
tors. eta vs tors. theta energy: -101.803
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: 6, replica: 4
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -1047.508052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.508052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.244114 (E_RNA)
where:
Base-Base interactions energy: -700.716
where: short stacking energy: -285.503
Base-Backbone interact. energy: 0.730
local terms energy: -349.258296
where:
bonds (distance) C4'-P energy: -44.300
bonds (distance) P-C4' energy: -74.560
flat angles C4'-P-C4' energy: -81.776
flat angles P-C4'-P energy: -54.673
tors. eta vs tors. theta energy: -93.949
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: 7, replica: 8
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -959.795840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.795840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.246112 (E_RNA)
where:
Base-Base interactions energy: -616.615
where: short stacking energy: -267.622
Base-Backbone interact. energy: -0.724
local terms energy: -346.907003
where:
bonds (distance) C4'-P energy: -67.178
bonds (distance) P-C4' energy: -69.733
flat angles C4'-P-C4' energy: -72.109
flat angles P-C4'-P energy: -51.330
tors. eta vs tors. theta energy: -86.557
Dist. restrs. and SS energy: 4.450 (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: 1
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -914.724954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.724954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.974696 (E_RNA)
where:
Base-Base interactions energy: -586.597
where: short stacking energy: -219.583
Base-Backbone interact. energy: -1.313
local terms energy: -330.065394
where:
bonds (distance) C4'-P energy: -58.906
bonds (distance) P-C4' energy: -68.998
flat angles C4'-P-C4' energy: -71.144
flat angles P-C4'-P energy: -52.891
tors. eta vs tors. theta energy: -78.126
Dist. restrs. and SS energy: 3.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -847.977415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.977415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.463518 (E_RNA)
where:
Base-Base interactions energy: -531.444
where: short stacking energy: -206.225
Base-Backbone interact. energy: -2.353
local terms energy: -322.665729
where:
bonds (distance) C4'-P energy: -72.025
bonds (distance) P-C4' energy: -65.352
flat angles C4'-P-C4' energy: -71.689
flat angles P-C4'-P energy: -54.576
tors. eta vs tors. theta energy: -59.024
Dist. restrs. and SS energy: 8.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -809.956233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.956233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.549532 (E_RNA)
where:
Base-Base interactions energy: -534.985
where: short stacking energy: -228.622
Base-Backbone interact. energy: 1.412
local terms energy: -280.976550
where:
bonds (distance) C4'-P energy: -51.512
bonds (distance) P-C4' energy: -53.778
flat angles C4'-P-C4' energy: -68.548
flat angles P-C4'-P energy: -45.247
tors. eta vs tors. theta energy: -61.891
Dist. restrs. and SS energy: 4.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1310.812313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.812313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.377638 (E_RNA)
where:
Base-Base interactions energy: -861.679
where: short stacking energy: -366.174
Base-Backbone interact. energy: -0.106
local terms energy: -449.592835
where:
bonds (distance) C4'-P energy: -79.265
bonds (distance) P-C4' energy: -84.267
flat angles C4'-P-C4' energy: -89.201
flat angles P-C4'-P energy: -61.858
tors. eta vs tors. theta energy: -135.001
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: 2, replica: 9
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1249.624536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.624536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.273092 (E_RNA)
where:
Base-Base interactions energy: -820.925
where: short stacking energy: -341.521
Base-Backbone interact. energy: 1.468
local terms energy: -431.816177
where:
bonds (distance) C4'-P energy: -85.036
bonds (distance) P-C4' energy: -73.597
flat angles C4'-P-C4' energy: -79.676
flat angles P-C4'-P energy: -70.469
tors. eta vs tors. theta energy: -123.039
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: 3, replica: 7
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1210.304977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.304977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.223450 (E_RNA)
where:
Base-Base interactions energy: -783.513
where: short stacking energy: -322.395
Base-Backbone interact. energy: -0.915
local terms energy: -426.795398
where:
bonds (distance) C4'-P energy: -72.901
bonds (distance) P-C4' energy: -81.861
flat angles C4'-P-C4' energy: -93.224
flat angles P-C4'-P energy: -64.673
tors. eta vs tors. theta energy: -114.137
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1138.550279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.550279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.556878 (E_RNA)
where:
Base-Base interactions energy: -767.423
where: short stacking energy: -312.629
Base-Backbone interact. energy: -1.339
local terms energy: -371.795527
where:
bonds (distance) C4'-P energy: -73.847
bonds (distance) P-C4' energy: -65.985
flat angles C4'-P-C4' energy: -77.078
flat angles P-C4'-P energy: -54.743
tors. eta vs tors. theta energy: -100.142
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1117.885261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.885261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.567545 (E_RNA)
where:
Base-Base interactions energy: -742.661
where: short stacking energy: -320.027
Base-Backbone interact. energy: 0.681
local terms energy: -378.586935
where:
bonds (distance) C4'-P energy: -60.816
bonds (distance) P-C4' energy: -67.002
flat angles C4'-P-C4' energy: -81.701
flat angles P-C4'-P energy: -61.579
tors. eta vs tors. theta energy: -107.489
Dist. restrs. and SS energy: 2.682 (S_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: 343
Temperature: 1.150000
Total energy: -1072.807194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.807194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.970926 (E_RNA)
where:
Base-Base interactions energy: -698.991
where: short stacking energy: -299.928
Base-Backbone interact. energy: 4.098
local terms energy: -380.077178
where:
bonds (distance) C4'-P energy: -70.108
bonds (distance) P-C4' energy: -68.843
flat angles C4'-P-C4' energy: -89.980
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -106.055
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: 7, replica: 8
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -964.290002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.290002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.050240 (E_RNA)
where:
Base-Base interactions energy: -647.391
where: short stacking energy: -258.526
Base-Backbone interact. energy: -2.179
local terms energy: -319.480626
where:
bonds (distance) C4'-P energy: -66.764
bonds (distance) P-C4' energy: -61.632
flat angles C4'-P-C4' energy: -66.483
flat angles P-C4'-P energy: -40.679
tors. eta vs tors. theta energy: -83.923
Dist. restrs. and SS energy: 4.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -905.840390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.840390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.053218 (E_RNA)
where:
Base-Base interactions energy: -593.372
where: short stacking energy: -240.418
Base-Backbone interact. energy: 1.337
local terms energy: -327.018919
where:
bonds (distance) C4'-P energy: -55.058
bonds (distance) P-C4' energy: -57.853
flat angles C4'-P-C4' energy: -72.597
flat angles P-C4'-P energy: -62.718
tors. eta vs tors. theta energy: -78.794
Dist. restrs. and SS energy: 13.213 (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: 6
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -839.321234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.321234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.774508 (E_RNA)
where:
Base-Base interactions energy: -537.392
where: short stacking energy: -219.246
Base-Backbone interact. energy: 1.062
local terms energy: -304.444267
where:
bonds (distance) C4'-P energy: -54.101
bonds (distance) P-C4' energy: -68.691
flat angles C4'-P-C4' energy: -68.129
flat angles P-C4'-P energy: -46.442
tors. eta vs tors. theta energy: -67.082
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: 10, replica: 10
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -807.680027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.680027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.181916 (E_RNA)
where:
Base-Base interactions energy: -536.488
where: short stacking energy: -218.452
Base-Backbone interact. energy: -1.126
local terms energy: -276.567085
where:
bonds (distance) C4'-P energy: -47.572
bonds (distance) P-C4' energy: -59.659
flat angles C4'-P-C4' energy: -70.356
flat angles P-C4'-P energy: -36.063
tors. eta vs tors. theta energy: -62.917
Dist. restrs. and SS energy: 6.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1314.389822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.389822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.116245 (E_RNA)
where:
Base-Base interactions energy: -879.055
where: short stacking energy: -374.698
Base-Backbone interact. energy: 1.372
local terms energy: -437.433401
where:
bonds (distance) C4'-P energy: -75.647
bonds (distance) P-C4' energy: -81.881
flat angles C4'-P-C4' energy: -93.216
flat angles P-C4'-P energy: -53.054
tors. eta vs tors. theta energy: -133.636
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: 2, replica: 9
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1264.163874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.163874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.956374 (E_RNA)
where:
Base-Base interactions energy: -837.045
where: short stacking energy: -358.005
Base-Backbone interact. energy: -1.264
local terms energy: -426.646679
where:
bonds (distance) C4'-P energy: -81.940
bonds (distance) P-C4' energy: -76.006
flat angles C4'-P-C4' energy: -88.396
flat angles P-C4'-P energy: -56.602
tors. eta vs tors. theta energy: -123.703
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: 3, replica: 7
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1198.864573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.864573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.441472 (E_RNA)
where:
Base-Base interactions energy: -814.097
where: short stacking energy: -358.335
Base-Backbone interact. energy: -0.447
local terms energy: -385.897100
where:
bonds (distance) C4'-P energy: -68.901
bonds (distance) P-C4' energy: -67.500
flat angles C4'-P-C4' energy: -81.955
flat angles P-C4'-P energy: -54.434
tors. eta vs tors. theta energy: -113.106
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1171.372232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.372232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.564747 (E_RNA)
where:
Base-Base interactions energy: -788.538
where: short stacking energy: -322.140
Base-Backbone interact. energy: -0.986
local terms energy: -385.040745
where:
bonds (distance) C4'-P energy: -71.831
bonds (distance) P-C4' energy: -69.546
flat angles C4'-P-C4' energy: -82.256
flat angles P-C4'-P energy: -54.467
tors. eta vs tors. theta energy: -106.940
Dist. restrs. and SS energy: 3.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -1107.438024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.438024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.625593 (E_RNA)
where:
Base-Base interactions energy: -746.274
where: short stacking energy: -323.940
Base-Backbone interact. energy: -0.005
local terms energy: -363.347374
where:
bonds (distance) C4'-P energy: -76.176
bonds (distance) P-C4' energy: -56.336
flat angles C4'-P-C4' energy: -72.956
flat angles P-C4'-P energy: -59.320
tors. eta vs tors. theta energy: -98.558
Dist. restrs. and SS energy: 2.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -1042.340321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.340321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.103273 (E_RNA)
where:
Base-Base interactions energy: -693.100
where: short stacking energy: -295.044
Base-Backbone interact. energy: 0.553
local terms energy: -351.555863
where:
bonds (distance) C4'-P energy: -65.676
bonds (distance) P-C4' energy: -57.729
flat angles C4'-P-C4' energy: -78.758
flat angles P-C4'-P energy: -51.319
tors. eta vs tors. theta energy: -98.074
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: 344
Temperature: 1.200000
Total energy: -937.679631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.679631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.723549 (E_RNA)
where:
Base-Base interactions energy: -609.230
where: short stacking energy: -267.483
Base-Backbone interact. energy: -0.159
local terms energy: -333.334892
where:
bonds (distance) C4'-P energy: -84.871
bonds (distance) P-C4' energy: -65.833
flat angles C4'-P-C4' energy: -73.589
flat angles P-C4'-P energy: -36.904
tors. eta vs tors. theta energy: -72.137
Dist. restrs. and SS energy: 5.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -875.295357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.295357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.066632 (E_RNA)
where:
Base-Base interactions energy: -562.751
where: short stacking energy: -227.653
Base-Backbone interact. energy: 1.355
local terms energy: -318.670227
where:
bonds (distance) C4'-P energy: -58.137
bonds (distance) P-C4' energy: -73.858
flat angles C4'-P-C4' energy: -72.793
flat angles P-C4'-P energy: -42.867
tors. eta vs tors. theta energy: -71.016
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: 9, replica: 6
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -837.772631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.772631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.414841 (E_RNA)
where:
Base-Base interactions energy: -539.737
where: short stacking energy: -215.675
Base-Backbone interact. energy: -0.935
local terms energy: -300.742202
where:
bonds (distance) C4'-P energy: -72.298
bonds (distance) P-C4' energy: -64.467
flat angles C4'-P-C4' energy: -60.859
flat angles P-C4'-P energy: -41.540
tors. eta vs tors. theta energy: -61.578
Dist. restrs. and SS energy: 3.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -822.451797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.451797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.728760 (E_RNA)
where:
Base-Base interactions energy: -521.799
where: short stacking energy: -221.477
Base-Backbone interact. energy: -1.095
local terms energy: -307.834494
where:
bonds (distance) C4'-P energy: -69.924
bonds (distance) P-C4' energy: -65.901
flat angles C4'-P-C4' energy: -70.179
flat angles P-C4'-P energy: -33.852
tors. eta vs tors. theta energy: -67.978
Dist. restrs. and SS energy: 8.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1332.593051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.593051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.530951 (E_RNA)
where:
Base-Base interactions energy: -893.988
where: short stacking energy: -400.696
Base-Backbone interact. energy: -0.952
local terms energy: -438.590843
where:
bonds (distance) C4'-P energy: -66.165
bonds (distance) P-C4' energy: -77.443
flat angles C4'-P-C4' energy: -92.314
flat angles P-C4'-P energy: -61.208
tors. eta vs tors. theta energy: -141.461
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: 2, replica: 9
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1258.207401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.207401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.165947 (E_RNA)
where:
Base-Base interactions energy: -846.853
where: short stacking energy: -346.518
Base-Backbone interact. energy: 1.542
local terms energy: -413.854970
where:
bonds (distance) C4'-P energy: -85.466
bonds (distance) P-C4' energy: -70.179
flat angles C4'-P-C4' energy: -87.308
flat angles P-C4'-P energy: -55.669
tors. eta vs tors. theta energy: -115.233
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1183.042247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.042247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.278058 (E_RNA)
where:
Base-Base interactions energy: -781.095
where: short stacking energy: -353.710
Base-Backbone interact. energy: 1.746
local terms energy: -406.928516
where:
bonds (distance) C4'-P energy: -68.849
bonds (distance) P-C4' energy: -80.657
flat angles C4'-P-C4' energy: -85.294
flat angles P-C4'-P energy: -54.334
tors. eta vs tors. theta energy: -117.794
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1156.428310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.428310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.013747 (E_RNA)
where:
Base-Base interactions energy: -775.536
where: short stacking energy: -317.893
Base-Backbone interact. energy: 3.079
local terms energy: -391.556190
where:
bonds (distance) C4'-P energy: -73.702
bonds (distance) P-C4' energy: -63.369
flat angles C4'-P-C4' energy: -89.974
flat angles P-C4'-P energy: -62.593
tors. eta vs tors. theta energy: -101.918
Dist. restrs. and SS energy: 7.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -1104.533185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.533185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.608514 (E_RNA)
where:
Base-Base interactions energy: -730.008
where: short stacking energy: -290.025
Base-Backbone interact. energy: -0.043
local terms energy: -375.557127
where:
bonds (distance) C4'-P energy: -72.671
bonds (distance) P-C4' energy: -76.019
flat angles C4'-P-C4' energy: -81.237
flat angles P-C4'-P energy: -52.097
tors. eta vs tors. theta energy: -93.533
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -1038.479808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.479808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.858913 (E_RNA)
where:
Base-Base interactions energy: -693.148
where: short stacking energy: -281.268
Base-Backbone interact. energy: -0.717
local terms energy: -349.994020
where:
bonds (distance) C4'-P energy: -65.593
bonds (distance) P-C4' energy: -69.038
flat angles C4'-P-C4' energy: -73.208
flat angles P-C4'-P energy: -49.044
tors. eta vs tors. theta energy: -93.110
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -959.120378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.120378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.731605 (E_RNA)
where:
Base-Base interactions energy: -644.182
where: short stacking energy: -256.732
Base-Backbone interact. energy: -0.860
local terms energy: -314.690017
where:
bonds (distance) C4'-P energy: -72.413
bonds (distance) P-C4' energy: -57.325
flat angles C4'-P-C4' energy: -59.395
flat angles P-C4'-P energy: -48.362
tors. eta vs tors. theta energy: -77.194
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: 8, replica: 6
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -855.752565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.752565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.367300 (E_RNA)
where:
Base-Base interactions energy: -536.196
where: short stacking energy: -234.074
Base-Backbone interact. energy: 0.116
local terms energy: -324.286993
where:
bonds (distance) C4'-P energy: -66.820
bonds (distance) P-C4' energy: -65.887
flat angles C4'-P-C4' energy: -79.693
flat angles P-C4'-P energy: -43.042
tors. eta vs tors. theta energy: -68.844
Dist. restrs. and SS energy: 4.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -871.992484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.992484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.333867 (E_RNA)
where:
Base-Base interactions energy: -563.263
where: short stacking energy: -213.669
Base-Backbone interact. energy: -3.120
local terms energy: -313.951179
where:
bonds (distance) C4'-P energy: -63.870
bonds (distance) P-C4' energy: -78.894
flat angles C4'-P-C4' energy: -66.931
flat angles P-C4'-P energy: -39.013
tors. eta vs tors. theta energy: -65.243
Dist. restrs. and SS energy: 8.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -804.771300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.771300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.834163 (E_RNA)
where:
Base-Base interactions energy: -524.499
where: short stacking energy: -223.816
Base-Backbone interact. energy: -1.032
local terms energy: -283.303294
where:
bonds (distance) C4'-P energy: -55.076
bonds (distance) P-C4' energy: -55.563
flat angles C4'-P-C4' energy: -59.935
flat angles P-C4'-P energy: -39.701
tors. eta vs tors. theta energy: -73.029
Dist. restrs. and SS energy: 4.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1321.723062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.723062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.532375 (E_RNA)
where:
Base-Base interactions energy: -870.659
where: short stacking energy: -386.119
Base-Backbone interact. energy: -0.459
local terms energy: -451.414958
where:
bonds (distance) C4'-P energy: -77.802
bonds (distance) P-C4' energy: -78.642
flat angles C4'-P-C4' energy: -92.469
flat angles P-C4'-P energy: -62.265
tors. eta vs tors. theta energy: -140.236
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1242.246964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.246964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.681929 (E_RNA)
where:
Base-Base interactions energy: -825.807
where: short stacking energy: -345.264
Base-Backbone interact. energy: -2.243
local terms energy: -415.631501
where:
bonds (distance) C4'-P energy: -76.234
bonds (distance) P-C4' energy: -71.859
flat angles C4'-P-C4' energy: -89.078
flat angles P-C4'-P energy: -57.081
tors. eta vs tors. theta energy: -121.379
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: 3, replica: 7
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1181.009772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.009772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.900115 (E_RNA)
where:
Base-Base interactions energy: -797.766
where: short stacking energy: -319.470
Base-Backbone interact. energy: -1.182
local terms energy: -383.952173
where:
bonds (distance) C4'-P energy: -72.694
bonds (distance) P-C4' energy: -73.298
flat angles C4'-P-C4' energy: -76.662
flat angles P-C4'-P energy: -56.320
tors. eta vs tors. theta energy: -104.978
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1132.379003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.379003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.360840 (E_RNA)
where:
Base-Base interactions energy: -755.445
where: short stacking energy: -325.760
Base-Backbone interact. energy: 4.287
local terms energy: -382.202678
where:
bonds (distance) C4'-P energy: -78.577
bonds (distance) P-C4' energy: -67.112
flat angles C4'-P-C4' energy: -80.142
flat angles P-C4'-P energy: -55.562
tors. eta vs tors. theta energy: -100.810
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -1110.795866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.795866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.729834 (E_RNA)
where:
Base-Base interactions energy: -726.025
where: short stacking energy: -292.570
Base-Backbone interact. energy: 0.087
local terms energy: -386.791595
where:
bonds (distance) C4'-P energy: -75.433
bonds (distance) P-C4' energy: -73.392
flat angles C4'-P-C4' energy: -86.077
flat angles P-C4'-P energy: -56.973
tors. eta vs tors. theta energy: -94.916
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -1095.887935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.887935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.316724 (E_RNA)
where:
Base-Base interactions energy: -738.929
where: short stacking energy: -317.839
Base-Backbone interact. energy: 2.111
local terms energy: -361.499303
where:
bonds (distance) C4'-P energy: -58.360
bonds (distance) P-C4' energy: -71.232
flat angles C4'-P-C4' energy: -76.852
flat angles P-C4'-P energy: -49.660
tors. eta vs tors. theta energy: -105.396
Dist. restrs. and SS energy: 2.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -900.668300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.668300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.998017 (E_RNA)
where:
Base-Base interactions energy: -592.771
where: short stacking energy: -259.367
Base-Backbone interact. energy: 0.003
local terms energy: -316.229933
where:
bonds (distance) C4'-P energy: -63.879
bonds (distance) P-C4' energy: -69.414
flat angles C4'-P-C4' energy: -62.234
flat angles P-C4'-P energy: -47.234
tors. eta vs tors. theta energy: -73.469
Dist. restrs. and SS energy: 8.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -919.430881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.430881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.331336 (E_RNA)
where:
Base-Base interactions energy: -589.550
where: short stacking energy: -240.871
Base-Backbone interact. energy: -0.940
local terms energy: -332.840882
where:
bonds (distance) C4'-P energy: -59.863
bonds (distance) P-C4' energy: -76.698
flat angles C4'-P-C4' energy: -69.845
flat angles P-C4'-P energy: -55.050
tors. eta vs tors. theta energy: -71.385
Dist. restrs. and SS energy: 3.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -867.169866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.169866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.145412 (E_RNA)
where:
Base-Base interactions energy: -567.011
where: short stacking energy: -210.969
Base-Backbone interact. energy: -0.024
local terms energy: -309.110539
where:
bonds (distance) C4'-P energy: -61.129
bonds (distance) P-C4' energy: -66.997
flat angles C4'-P-C4' energy: -74.356
flat angles P-C4'-P energy: -35.835
tors. eta vs tors. theta energy: -70.794
Dist. restrs. and SS energy: 8.976 (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: 10
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -784.367587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.367587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.524129 (E_RNA)
where:
Base-Base interactions energy: -511.742
where: short stacking energy: -213.352
Base-Backbone interact. energy: 2.783
local terms energy: -285.565288
where:
bonds (distance) C4'-P energy: -48.899
bonds (distance) P-C4' energy: -47.197
flat angles C4'-P-C4' energy: -69.050
flat angles P-C4'-P energy: -39.709
tors. eta vs tors. theta energy: -80.710
Dist. restrs. and SS energy: 10.157 (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: 5
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1318.861806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.861806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.341919 (E_RNA)
where:
Base-Base interactions energy: -868.130
where: short stacking energy: -388.930
Base-Backbone interact. energy: -0.958
local terms energy: -452.254826
where:
bonds (distance) C4'-P energy: -67.630
bonds (distance) P-C4' energy: -86.994
flat angles C4'-P-C4' energy: -92.247
flat angles P-C4'-P energy: -63.452
tors. eta vs tors. theta energy: -141.931
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: 2, replica: 9
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1245.146148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.146148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.595711 (E_RNA)
where:
Base-Base interactions energy: -837.983
where: short stacking energy: -370.089
Base-Backbone interact. energy: -1.687
local terms energy: -406.925770
where:
bonds (distance) C4'-P energy: -72.181
bonds (distance) P-C4' energy: -74.196
flat angles C4'-P-C4' energy: -88.425
flat angles P-C4'-P energy: -45.856
tors. eta vs tors. theta energy: -126.268
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1175.905310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.905310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.926550 (E_RNA)
where:
Base-Base interactions energy: -773.778
where: short stacking energy: -323.408
Base-Backbone interact. energy: -0.942
local terms energy: -403.206417
where:
bonds (distance) C4'-P energy: -71.336
bonds (distance) P-C4' energy: -72.072
flat angles C4'-P-C4' energy: -83.083
flat angles P-C4'-P energy: -67.414
tors. eta vs tors. theta energy: -109.302
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: 4, replica: 3
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1152.562217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.562217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.969419 (E_RNA)
where:
Base-Base interactions energy: -772.808
where: short stacking energy: -316.568
Base-Backbone interact. energy: -0.485
local terms energy: -380.676327
where:
bonds (distance) C4'-P energy: -68.199
bonds (distance) P-C4' energy: -69.347
flat angles C4'-P-C4' energy: -79.657
flat angles P-C4'-P energy: -52.046
tors. eta vs tors. theta energy: -111.428
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -1110.772143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.772143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.877135 (E_RNA)
where:
Base-Base interactions energy: -717.907
where: short stacking energy: -289.420
Base-Backbone interact. energy: -1.525
local terms energy: -392.445680
where:
bonds (distance) C4'-P energy: -78.092
bonds (distance) P-C4' energy: -64.690
flat angles C4'-P-C4' energy: -85.255
flat angles P-C4'-P energy: -56.636
tors. eta vs tors. theta energy: -107.773
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: 2
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -1074.180890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.180890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.653524 (E_RNA)
where:
Base-Base interactions energy: -697.783
where: short stacking energy: -294.375
Base-Backbone interact. energy: 1.467
local terms energy: -381.337098
where:
bonds (distance) C4'-P energy: -68.000
bonds (distance) P-C4' energy: -80.722
flat angles C4'-P-C4' energy: -81.708
flat angles P-C4'-P energy: -54.710
tors. eta vs tors. theta energy: -96.196
Dist. restrs. and SS energy: 3.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -940.658512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.658512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.961498 (E_RNA)
where:
Base-Base interactions energy: -599.711
where: short stacking energy: -252.954
Base-Backbone interact. energy: -0.547
local terms energy: -348.704061
where:
bonds (distance) C4'-P energy: -63.953
bonds (distance) P-C4' energy: -75.534
flat angles C4'-P-C4' energy: -67.920
flat angles P-C4'-P energy: -47.604
tors. eta vs tors. theta energy: -93.693
Dist. restrs. and SS energy: 8.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -952.804407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.804407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.061584 (E_RNA)
where:
Base-Base interactions energy: -629.571
where: short stacking energy: -255.315
Base-Backbone interact. energy: 1.160
local terms energy: -331.650229
where:
bonds (distance) C4'-P energy: -67.080
bonds (distance) P-C4' energy: -62.029
flat angles C4'-P-C4' energy: -63.012
flat angles P-C4'-P energy: -45.654
tors. eta vs tors. theta energy: -93.876
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: 9, replica: 1
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -837.841503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.841503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.264751 (E_RNA)
where:
Base-Base interactions energy: -545.891
where: short stacking energy: -204.839
Base-Backbone interact. energy: -2.053
local terms energy: -303.320033
where:
bonds (distance) C4'-P energy: -70.136
bonds (distance) P-C4' energy: -70.150
flat angles C4'-P-C4' energy: -60.526
flat angles P-C4'-P energy: -39.384
tors. eta vs tors. theta energy: -63.124
Dist. restrs. and SS energy: 13.423 (S_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: 347
Temperature: 1.350000
Total energy: -775.116791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.116791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.910759 (E_RNA)
where:
Base-Base interactions energy: -538.178
where: short stacking energy: -203.677
Base-Backbone interact. energy: 0.632
local terms energy: -248.365278
where:
bonds (distance) C4'-P energy: -46.082
bonds (distance) P-C4' energy: -47.074
flat angles C4'-P-C4' energy: -68.603
flat angles P-C4'-P energy: -26.850
tors. eta vs tors. theta energy: -59.755
Dist. restrs. and SS energy: 10.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1298.821547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.821547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.054920 (E_RNA)
where:
Base-Base interactions energy: -848.032
where: short stacking energy: -388.425
Base-Backbone interact. energy: -0.578
local terms energy: -452.445322
where:
bonds (distance) C4'-P energy: -80.071
bonds (distance) P-C4' energy: -71.279
flat angles C4'-P-C4' energy: -96.365
flat angles P-C4'-P energy: -66.684
tors. eta vs tors. theta energy: -138.046
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1228.205996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.205996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.674512 (E_RNA)
where:
Base-Base interactions energy: -831.591
where: short stacking energy: -337.769
Base-Backbone interact. energy: 0.591
local terms energy: -398.674088
where:
bonds (distance) C4'-P energy: -55.665
bonds (distance) P-C4' energy: -80.007
flat angles C4'-P-C4' energy: -87.102
flat angles P-C4'-P energy: -64.126
tors. eta vs tors. theta energy: -111.775
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -1169.277298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.277298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.918331 (E_RNA)
where:
Base-Base interactions energy: -789.958
where: short stacking energy: -326.455
Base-Backbone interact. energy: -2.294
local terms energy: -378.665784
where:
bonds (distance) C4'-P energy: -62.722
bonds (distance) P-C4' energy: -64.469
flat angles C4'-P-C4' energy: -85.350
flat angles P-C4'-P energy: -62.918
tors. eta vs tors. theta energy: -103.208
Dist. restrs. and SS energy: 1.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1160.046095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.046095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.590463 (E_RNA)
where:
Base-Base interactions energy: -770.682
where: short stacking energy: -331.696
Base-Backbone interact. energy: 0.411
local terms energy: -390.318550
where:
bonds (distance) C4'-P energy: -73.112
bonds (distance) P-C4' energy: -74.838
flat angles C4'-P-C4' energy: -82.189
flat angles P-C4'-P energy: -63.273
tors. eta vs tors. theta energy: -96.907
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: 348
Temperature: 1.100000
Total energy: -1099.949353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.949353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.291574 (E_RNA)
where:
Base-Base interactions energy: -718.400
where: short stacking energy: -316.336
Base-Backbone interact. energy: 2.433
local terms energy: -386.325009
where:
bonds (distance) C4'-P energy: -72.594
bonds (distance) P-C4' energy: -71.292
flat angles C4'-P-C4' energy: -88.767
flat angles P-C4'-P energy: -48.270
tors. eta vs tors. theta energy: -105.403
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -1089.003141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.003141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.651518 (E_RNA)
where:
Base-Base interactions energy: -711.401
where: short stacking energy: -309.847
Base-Backbone interact. energy: 2.415
local terms energy: -380.665930
where:
bonds (distance) C4'-P energy: -79.163
bonds (distance) P-C4' energy: -62.290
flat angles C4'-P-C4' energy: -78.669
flat angles P-C4'-P energy: -55.203
tors. eta vs tors. theta energy: -105.341
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -955.077335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.077335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.598827 (E_RNA)
where:
Base-Base interactions energy: -613.189
where: short stacking energy: -259.124
Base-Backbone interact. energy: 0.507
local terms energy: -346.916839
where:
bonds (distance) C4'-P energy: -66.445
bonds (distance) P-C4' energy: -70.468
flat angles C4'-P-C4' energy: -74.503
flat angles P-C4'-P energy: -49.331
tors. eta vs tors. theta energy: -86.169
Dist. restrs. and SS energy: 4.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -924.994613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.994613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.897825 (E_RNA)
where:
Base-Base interactions energy: -612.218
where: short stacking energy: -218.952
Base-Backbone interact. energy: 3.759
local terms energy: -327.438787
where:
bonds (distance) C4'-P energy: -70.044
bonds (distance) P-C4' energy: -79.888
flat angles C4'-P-C4' energy: -81.616
flat angles P-C4'-P energy: -38.994
tors. eta vs tors. theta energy: -56.896
Dist. restrs. and SS energy: 10.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -835.830111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.830111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.572821 (E_RNA)
where:
Base-Base interactions energy: -553.249
where: short stacking energy: -228.051
Base-Backbone interact. energy: -0.738
local terms energy: -294.585814
where:
bonds (distance) C4'-P energy: -68.953
bonds (distance) P-C4' energy: -58.241
flat angles C4'-P-C4' energy: -66.030
flat angles P-C4'-P energy: -31.518
tors. eta vs tors. theta energy: -69.843
Dist. restrs. and SS energy: 12.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -798.932026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.932026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.190598 (E_RNA)
where:
Base-Base interactions energy: -515.048
where: short stacking energy: -208.506
Base-Backbone interact. energy: -0.827
local terms energy: -292.315493
where:
bonds (distance) C4'-P energy: -59.012
bonds (distance) P-C4' energy: -72.349
flat angles C4'-P-C4' energy: -61.987
flat angles P-C4'-P energy: -37.246
tors. eta vs tors. theta energy: -61.722
Dist. restrs. and SS energy: 9.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1283.375734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.375734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.528179 (E_RNA)
where:
Base-Base interactions energy: -842.376
where: short stacking energy: -356.538
Base-Backbone interact. energy: -0.423
local terms energy: -441.729245
where:
bonds (distance) C4'-P energy: -74.769
bonds (distance) P-C4' energy: -84.594
flat angles C4'-P-C4' energy: -86.942
flat angles P-C4'-P energy: -64.464
tors. eta vs tors. theta energy: -130.961
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: 2, replica: 9
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1245.476726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.476726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.318689 (E_RNA)
where:
Base-Base interactions energy: -827.418
where: short stacking energy: -333.819
Base-Backbone interact. energy: 0.463
local terms energy: -419.363272
where:
bonds (distance) C4'-P energy: -81.197
bonds (distance) P-C4' energy: -70.096
flat angles C4'-P-C4' energy: -86.032
flat angles P-C4'-P energy: -66.731
tors. eta vs tors. theta energy: -115.307
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: 3, replica: 3
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -1171.684596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.684596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.794127 (E_RNA)
where:
Base-Base interactions energy: -766.974
where: short stacking energy: -317.724
Base-Backbone interact. energy: -3.364
local terms energy: -403.456318
where:
bonds (distance) C4'-P energy: -83.269
bonds (distance) P-C4' energy: -79.711
flat angles C4'-P-C4' energy: -86.245
flat angles P-C4'-P energy: -53.318
tors. eta vs tors. theta energy: -100.912
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1165.883575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.883575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.140948 (E_RNA)
where:
Base-Base interactions energy: -782.083
where: short stacking energy: -329.381
Base-Backbone interact. energy: -0.927
local terms energy: -385.131252
where:
bonds (distance) C4'-P energy: -69.961
bonds (distance) P-C4' energy: -67.736
flat angles C4'-P-C4' energy: -80.928
flat angles P-C4'-P energy: -57.581
tors. eta vs tors. theta energy: -108.926
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1110.311350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.311350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.923543 (E_RNA)
where:
Base-Base interactions energy: -731.574
where: short stacking energy: -290.504
Base-Backbone interact. energy: -2.074
local terms energy: -378.275758
where:
bonds (distance) C4'-P energy: -72.620
bonds (distance) P-C4' energy: -62.981
flat angles C4'-P-C4' energy: -81.935
flat angles P-C4'-P energy: -54.415
tors. eta vs tors. theta energy: -106.326
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -1043.176324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.176324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.939139 (E_RNA)
where:
Base-Base interactions energy: -683.470
where: short stacking energy: -289.776
Base-Backbone interact. energy: -1.345
local terms energy: -359.124537
where:
bonds (distance) C4'-P energy: -65.324
bonds (distance) P-C4' energy: -75.794
flat angles C4'-P-C4' energy: -69.366
flat angles P-C4'-P energy: -53.084
tors. eta vs tors. theta energy: -95.556
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: 7, replica: 8
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -956.235863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.235863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.715003 (E_RNA)
where:
Base-Base interactions energy: -619.496
where: short stacking energy: -257.841
Base-Backbone interact. energy: -0.882
local terms energy: -341.337302
where:
bonds (distance) C4'-P energy: -67.072
bonds (distance) P-C4' energy: -76.408
flat angles C4'-P-C4' energy: -61.585
flat angles P-C4'-P energy: -51.458
tors. eta vs tors. theta energy: -84.814
Dist. restrs. and SS energy: 5.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -898.619758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.619758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.772745 (E_RNA)
where:
Base-Base interactions energy: -576.249
where: short stacking energy: -248.362
Base-Backbone interact. energy: -1.373
local terms energy: -325.151116
where:
bonds (distance) C4'-P energy: -57.975
bonds (distance) P-C4' energy: -67.905
flat angles C4'-P-C4' energy: -85.335
flat angles P-C4'-P energy: -45.449
tors. eta vs tors. theta energy: -68.487
Dist. restrs. and SS energy: 4.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -858.019240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.019240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.417841 (E_RNA)
where:
Base-Base interactions energy: -565.798
where: short stacking energy: -232.486
Base-Backbone interact. energy: -1.285
local terms energy: -300.335128
where:
bonds (distance) C4'-P energy: -58.333
bonds (distance) P-C4' energy: -68.044
flat angles C4'-P-C4' energy: -65.050
flat angles P-C4'-P energy: -36.643
tors. eta vs tors. theta energy: -72.266
Dist. restrs. and SS energy: 9.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -737.179430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.179430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.581431 (E_RNA)
where:
Base-Base interactions energy: -464.481
where: short stacking energy: -185.403
Base-Backbone interact. energy: -0.418
local terms energy: -291.682346
where:
bonds (distance) C4'-P energy: -67.709
bonds (distance) P-C4' energy: -72.271
flat angles C4'-P-C4' energy: -64.792
flat angles P-C4'-P energy: -38.580
tors. eta vs tors. theta energy: -48.331
Dist. restrs. and SS energy: 19.402 (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: 5
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1293.624141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.624141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.891485 (E_RNA)
where:
Base-Base interactions energy: -873.019
where: short stacking energy: -400.331
Base-Backbone interact. energy: -0.131
local terms energy: -421.740900
where:
bonds (distance) C4'-P energy: -71.200
bonds (distance) P-C4' energy: -71.103
flat angles C4'-P-C4' energy: -85.185
flat angles P-C4'-P energy: -61.341
tors. eta vs tors. theta energy: -132.912
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: 2, replica: 9
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1280.339966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.339966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.018269 (E_RNA)
where:
Base-Base interactions energy: -857.073
where: short stacking energy: -357.817
Base-Backbone interact. energy: -2.027
local terms energy: -422.917704
where:
bonds (distance) C4'-P energy: -65.339
bonds (distance) P-C4' energy: -84.502
flat angles C4'-P-C4' energy: -94.060
flat angles P-C4'-P energy: -62.583
tors. eta vs tors. theta energy: -116.434
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1177.713040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.713040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.252247 (E_RNA)
where:
Base-Base interactions energy: -758.755
where: short stacking energy: -332.874
Base-Backbone interact. energy: -1.571
local terms energy: -417.926582
where:
bonds (distance) C4'-P energy: -80.652
bonds (distance) P-C4' energy: -78.359
flat angles C4'-P-C4' energy: -84.854
flat angles P-C4'-P energy: -60.240
tors. eta vs tors. theta energy: -113.821
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: 4, replica: 3
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1170.841367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.841367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.041614 (E_RNA)
where:
Base-Base interactions energy: -772.179
where: short stacking energy: -318.978
Base-Backbone interact. energy: 1.857
local terms energy: -401.719446
where:
bonds (distance) C4'-P energy: -70.608
bonds (distance) P-C4' energy: -73.398
flat angles C4'-P-C4' energy: -87.024
flat angles P-C4'-P energy: -64.017
tors. eta vs tors. theta energy: -106.673
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: 5, replica: 2
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1112.042525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.042525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.330114 (E_RNA)
where:
Base-Base interactions energy: -750.697
where: short stacking energy: -287.525
Base-Backbone interact. energy: -0.603
local terms energy: -362.029980
where:
bonds (distance) C4'-P energy: -56.019
bonds (distance) P-C4' energy: -60.606
flat angles C4'-P-C4' energy: -81.039
flat angles P-C4'-P energy: -59.610
tors. eta vs tors. theta energy: -104.756
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -1087.762731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.762731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.922580 (E_RNA)
where:
Base-Base interactions energy: -717.660
where: short stacking energy: -301.571
Base-Backbone interact. energy: 1.249
local terms energy: -372.511759
where:
bonds (distance) C4'-P energy: -72.295
bonds (distance) P-C4' energy: -71.031
flat angles C4'-P-C4' energy: -74.306
flat angles P-C4'-P energy: -59.307
tors. eta vs tors. theta energy: -95.572
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -935.621100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.621100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.703634 (E_RNA)
where:
Base-Base interactions energy: -613.903
where: short stacking energy: -254.400
Base-Backbone interact. energy: -0.271
local terms energy: -326.529452
where:
bonds (distance) C4'-P energy: -61.921
bonds (distance) P-C4' energy: -57.583
flat angles C4'-P-C4' energy: -75.747
flat angles P-C4'-P energy: -50.414
tors. eta vs tors. theta energy: -80.864
Dist. restrs. and SS energy: 5.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -895.005462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.005462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.498159 (E_RNA)
where:
Base-Base interactions energy: -583.918
where: short stacking energy: -243.604
Base-Backbone interact. energy: 1.339
local terms energy: -316.919452
where:
bonds (distance) C4'-P energy: -76.947
bonds (distance) P-C4' energy: -60.091
flat angles C4'-P-C4' energy: -65.968
flat angles P-C4'-P energy: -44.197
tors. eta vs tors. theta energy: -69.716
Dist. restrs. and SS energy: 4.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -865.432096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.432096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.204569 (E_RNA)
where:
Base-Base interactions energy: -566.604
where: short stacking energy: -248.977
Base-Backbone interact. energy: -0.373
local terms energy: -302.227025
where:
bonds (distance) C4'-P energy: -55.278
bonds (distance) P-C4' energy: -63.212
flat angles C4'-P-C4' energy: -66.592
flat angles P-C4'-P energy: -41.621
tors. eta vs tors. theta energy: -75.523
Dist. restrs. and SS energy: 3.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -741.822643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.822643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.300877 (E_RNA)
where:
Base-Base interactions energy: -479.462
where: short stacking energy: -186.484
Base-Backbone interact. energy: 2.503
local terms energy: -275.341952
where:
bonds (distance) C4'-P energy: -51.607
bonds (distance) P-C4' energy: -63.480
flat angles C4'-P-C4' energy: -68.219
flat angles P-C4'-P energy: -35.539
tors. eta vs tors. theta energy: -56.497
Dist. restrs. and SS energy: 10.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1307.825420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.825420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.649609 (E_RNA)
where:
Base-Base interactions energy: -868.406
where: short stacking energy: -374.516
Base-Backbone interact. energy: -0.140
local terms energy: -441.104127
where:
bonds (distance) C4'-P energy: -86.275
bonds (distance) P-C4' energy: -77.830
flat angles C4'-P-C4' energy: -86.760
flat angles P-C4'-P energy: -61.902
tors. eta vs tors. theta energy: -128.337
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1292.961687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.961687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.482805 (E_RNA)
where:
Base-Base interactions energy: -873.516
where: short stacking energy: -346.636
Base-Backbone interact. energy: -1.959
local terms energy: -420.008090
where:
bonds (distance) C4'-P energy: -68.319
bonds (distance) P-C4' energy: -84.393
flat angles C4'-P-C4' energy: -91.892
flat angles P-C4'-P energy: -57.184
tors. eta vs tors. theta energy: -118.220
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1165.032116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.032116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.266436 (E_RNA)
where:
Base-Base interactions energy: -761.929
where: short stacking energy: -320.615
Base-Backbone interact. energy: 0.100
local terms energy: -403.437676
where:
bonds (distance) C4'-P energy: -71.290
bonds (distance) P-C4' energy: -75.809
flat angles C4'-P-C4' energy: -90.311
flat angles P-C4'-P energy: -56.740
tors. eta vs tors. theta energy: -109.287
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: 351
Temperature: 1.050000
Total energy: -1136.560506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.560506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.549052 (E_RNA)
where:
Base-Base interactions energy: -763.886
where: short stacking energy: -287.072
Base-Backbone interact. energy: -2.398
local terms energy: -371.265063
where:
bonds (distance) C4'-P energy: -71.967
bonds (distance) P-C4' energy: -65.509
flat angles C4'-P-C4' energy: -81.062
flat angles P-C4'-P energy: -61.882
tors. eta vs tors. theta energy: -90.845
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -1096.467188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.467188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.955677 (E_RNA)
where:
Base-Base interactions energy: -724.507
where: short stacking energy: -301.916
Base-Backbone interact. energy: -0.442
local terms energy: -373.006609
where:
bonds (distance) C4'-P energy: -73.959
bonds (distance) P-C4' energy: -70.219
flat angles C4'-P-C4' energy: -78.846
flat angles P-C4'-P energy: -54.490
tors. eta vs tors. theta energy: -95.492
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -1075.731629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.731629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.847138 (E_RNA)
where:
Base-Base interactions energy: -703.166
where: short stacking energy: -287.176
Base-Backbone interact. energy: -0.496
local terms energy: -374.185591
where:
bonds (distance) C4'-P energy: -65.816
bonds (distance) P-C4' energy: -64.900
flat angles C4'-P-C4' energy: -84.402
flat angles P-C4'-P energy: -54.576
tors. eta vs tors. theta energy: -104.491
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -965.318767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.318767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.443277 (E_RNA)
where:
Base-Base interactions energy: -610.395
where: short stacking energy: -243.845
Base-Backbone interact. energy: -0.890
local terms energy: -357.158756
where:
bonds (distance) C4'-P energy: -58.185
bonds (distance) P-C4' energy: -79.160
flat angles C4'-P-C4' energy: -70.489
flat angles P-C4'-P energy: -62.235
tors. eta vs tors. theta energy: -87.090
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -909.497221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.497221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.926221 (E_RNA)
where:
Base-Base interactions energy: -579.675
where: short stacking energy: -221.278
Base-Backbone interact. energy: -1.237
local terms energy: -334.015152
where:
bonds (distance) C4'-P energy: -69.245
bonds (distance) P-C4' energy: -80.934
flat angles C4'-P-C4' energy: -69.462
flat angles P-C4'-P energy: -42.451
tors. eta vs tors. theta energy: -71.924
Dist. restrs. and SS energy: 5.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -838.943715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.943715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.408324 (E_RNA)
where:
Base-Base interactions energy: -525.149
where: short stacking energy: -208.030
Base-Backbone interact. energy: 1.521
local terms energy: -320.780191
where:
bonds (distance) C4'-P energy: -74.673
bonds (distance) P-C4' energy: -71.850
flat angles C4'-P-C4' energy: -82.032
flat angles P-C4'-P energy: -28.295
tors. eta vs tors. theta energy: -63.931
Dist. restrs. and SS energy: 5.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -777.705280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.705280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.366729 (E_RNA)
where:
Base-Base interactions energy: -503.093
where: short stacking energy: -207.278
Base-Backbone interact. energy: 4.922
local terms energy: -284.195647
where:
bonds (distance) C4'-P energy: -58.079
bonds (distance) P-C4' energy: -57.233
flat angles C4'-P-C4' energy: -69.433
flat angles P-C4'-P energy: -42.160
tors. eta vs tors. theta energy: -57.291
Dist. restrs. and SS energy: 4.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1288.176876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.176876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.472766 (E_RNA)
where:
Base-Base interactions energy: -850.687
where: short stacking energy: -371.366
Base-Backbone interact. energy: -0.021
local terms energy: -439.764304
where:
bonds (distance) C4'-P energy: -78.634
bonds (distance) P-C4' energy: -85.628
flat angles C4'-P-C4' energy: -88.475
flat angles P-C4'-P energy: -57.167
tors. eta vs tors. theta energy: -129.860
Dist. restrs. and SS energy: 2.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1290.835046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.835046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.809372 (E_RNA)
where:
Base-Base interactions energy: -870.780
where: short stacking energy: -363.723
Base-Backbone interact. energy: 4.578
local terms energy: -425.607656
where:
bonds (distance) C4'-P energy: -82.068
bonds (distance) P-C4' energy: -74.304
flat angles C4'-P-C4' energy: -84.653
flat angles P-C4'-P energy: -58.388
tors. eta vs tors. theta energy: -126.195
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: 3, replica: 7
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1186.067556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.067556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.475903 (E_RNA)
where:
Base-Base interactions energy: -792.381
where: short stacking energy: -335.786
Base-Backbone interact. energy: -0.482
local terms energy: -394.613103
where:
bonds (distance) C4'-P energy: -69.676
bonds (distance) P-C4' energy: -81.641
flat angles C4'-P-C4' energy: -78.487
flat angles P-C4'-P energy: -53.281
tors. eta vs tors. theta energy: -111.528
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -1163.351767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.351767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.845746 (E_RNA)
where:
Base-Base interactions energy: -770.913
where: short stacking energy: -305.881
Base-Backbone interact. energy: -0.090
local terms energy: -394.843439
where:
bonds (distance) C4'-P energy: -76.899
bonds (distance) P-C4' energy: -67.596
flat angles C4'-P-C4' energy: -89.347
flat angles P-C4'-P energy: -55.294
tors. eta vs tors. theta energy: -105.708
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1089.702585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.702585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.381348 (E_RNA)
where:
Base-Base interactions energy: -723.656
where: short stacking energy: -306.227
Base-Backbone interact. energy: 2.326
local terms energy: -369.050975
where:
bonds (distance) C4'-P energy: -67.834
bonds (distance) P-C4' energy: -75.448
flat angles C4'-P-C4' energy: -84.927
flat angles P-C4'-P energy: -42.874
tors. eta vs tors. theta energy: -97.967
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: 6, replica: 4
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -1055.971342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.971342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.729808 (E_RNA)
where:
Base-Base interactions energy: -696.042
where: short stacking energy: -285.627
Base-Backbone interact. energy: 1.930
local terms energy: -366.617973
where:
bonds (distance) C4'-P energy: -64.061
bonds (distance) P-C4' energy: -74.737
flat angles C4'-P-C4' energy: -83.810
flat angles P-C4'-P energy: -41.035
tors. eta vs tors. theta energy: -102.975
Dist. restrs. and SS energy: 4.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -924.333575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.333575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.529901 (E_RNA)
where:
Base-Base interactions energy: -608.217
where: short stacking energy: -243.901
Base-Backbone interact. energy: -0.167
local terms energy: -323.145464
where:
bonds (distance) C4'-P energy: -63.521
bonds (distance) P-C4' energy: -68.858
flat angles C4'-P-C4' energy: -68.956
flat angles P-C4'-P energy: -44.031
tors. eta vs tors. theta energy: -77.780
Dist. restrs. and SS energy: 7.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -905.349572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.349572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.875857 (E_RNA)
where:
Base-Base interactions energy: -588.387
where: short stacking energy: -249.902
Base-Backbone interact. energy: 0.404
local terms energy: -320.892695
where:
bonds (distance) C4'-P energy: -57.641
bonds (distance) P-C4' energy: -52.276
flat angles C4'-P-C4' energy: -80.646
flat angles P-C4'-P energy: -55.480
tors. eta vs tors. theta energy: -74.849
Dist. restrs. and SS energy: 3.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -860.212270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.212270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.032017 (E_RNA)
where:
Base-Base interactions energy: -542.474
where: short stacking energy: -235.172
Base-Backbone interact. energy: 0.279
local terms energy: -323.837375
where:
bonds (distance) C4'-P energy: -65.931
bonds (distance) P-C4' energy: -63.038
flat angles C4'-P-C4' energy: -76.418
flat angles P-C4'-P energy: -47.616
tors. eta vs tors. theta energy: -70.835
Dist. restrs. and SS energy: 5.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -809.021174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.021174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.012816 (E_RNA)
where:
Base-Base interactions energy: -502.537
where: short stacking energy: -198.133
Base-Backbone interact. energy: 3.375
local terms energy: -313.850886
where:
bonds (distance) C4'-P energy: -68.978
bonds (distance) P-C4' energy: -67.933
flat angles C4'-P-C4' energy: -71.187
flat angles P-C4'-P energy: -40.559
tors. eta vs tors. theta energy: -65.194
Dist. restrs. and SS energy: 3.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1294.813128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.813128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.854418 (E_RNA)
where:
Base-Base interactions energy: -854.906
where: short stacking energy: -363.537
Base-Backbone interact. energy: -1.453
local terms energy: -439.495675
where:
bonds (distance) C4'-P energy: -76.084
bonds (distance) P-C4' energy: -78.170
flat angles C4'-P-C4' energy: -91.451
flat angles P-C4'-P energy: -61.716
tors. eta vs tors. theta energy: -132.075
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: 2, replica: 9
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1291.726882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.726882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.311088 (E_RNA)
where:
Base-Base interactions energy: -871.792
where: short stacking energy: -329.472
Base-Backbone interact. energy: -2.793
local terms energy: -417.725208
where:
bonds (distance) C4'-P energy: -67.967
bonds (distance) P-C4' energy: -82.527
flat angles C4'-P-C4' energy: -91.130
flat angles P-C4'-P energy: -59.879
tors. eta vs tors. theta energy: -116.222
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: 7
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1147.562147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.562147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.513826 (E_RNA)
where:
Base-Base interactions energy: -763.428
where: short stacking energy: -345.997
Base-Backbone interact. energy: 0.904
local terms energy: -385.989475
where:
bonds (distance) C4'-P energy: -79.211
bonds (distance) P-C4' energy: -73.075
flat angles C4'-P-C4' energy: -74.606
flat angles P-C4'-P energy: -55.706
tors. eta vs tors. theta energy: -103.392
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: 4, replica: 3
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -1173.505594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.505594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.768557 (E_RNA)
where:
Base-Base interactions energy: -768.178
where: short stacking energy: -306.998
Base-Backbone interact. energy: -0.793
local terms energy: -405.796994
where:
bonds (distance) C4'-P energy: -74.656
bonds (distance) P-C4' energy: -74.635
flat angles C4'-P-C4' energy: -85.761
flat angles P-C4'-P energy: -61.797
tors. eta vs tors. theta energy: -108.948
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -1105.312497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.312497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.008081 (E_RNA)
where:
Base-Base interactions energy: -724.812
where: short stacking energy: -283.572
Base-Backbone interact. energy: -0.151
local terms energy: -382.045209
where:
bonds (distance) C4'-P energy: -68.850
bonds (distance) P-C4' energy: -73.031
flat angles C4'-P-C4' energy: -80.533
flat angles P-C4'-P energy: -61.140
tors. eta vs tors. theta energy: -98.491
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: 6, replica: 4
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -1050.196525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.196525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.767759 (E_RNA)
where:
Base-Base interactions energy: -693.705
where: short stacking energy: -266.821
Base-Backbone interact. energy: -1.520
local terms energy: -359.542616
where:
bonds (distance) C4'-P energy: -61.096
bonds (distance) P-C4' energy: -73.856
flat angles C4'-P-C4' energy: -80.627
flat angles P-C4'-P energy: -47.735
tors. eta vs tors. theta energy: -96.229
Dist. restrs. and SS energy: 4.571 (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: 1
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -927.878699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.878699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.099407 (E_RNA)
where:
Base-Base interactions energy: -592.833
where: short stacking energy: -262.255
Base-Backbone interact. energy: 5.062
local terms energy: -346.328882
where:
bonds (distance) C4'-P energy: -63.659
bonds (distance) P-C4' energy: -70.191
flat angles C4'-P-C4' energy: -77.562
flat angles P-C4'-P energy: -49.517
tors. eta vs tors. theta energy: -85.400
Dist. restrs. and SS energy: 6.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -864.082316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.082316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.775646 (E_RNA)
where:
Base-Base interactions energy: -565.185
where: short stacking energy: -233.012
Base-Backbone interact. energy: -1.366
local terms energy: -303.224797
where:
bonds (distance) C4'-P energy: -62.472
bonds (distance) P-C4' energy: -61.691
flat angles C4'-P-C4' energy: -63.926
flat angles P-C4'-P energy: -44.728
tors. eta vs tors. theta energy: -70.408
Dist. restrs. and SS energy: 5.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -844.283985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.283985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.184205 (E_RNA)
where:
Base-Base interactions energy: -550.583
where: short stacking energy: -212.935
Base-Backbone interact. energy: 0.914
local terms energy: -299.515245
where:
bonds (distance) C4'-P energy: -61.287
bonds (distance) P-C4' energy: -68.490
flat angles C4'-P-C4' energy: -47.766
flat angles P-C4'-P energy: -48.996
tors. eta vs tors. theta energy: -72.977
Dist. restrs. and SS energy: 4.900 (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: 10
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -808.669843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.669843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.314666 (E_RNA)
where:
Base-Base interactions energy: -528.685
where: short stacking energy: -209.892
Base-Backbone interact. energy: 3.165
local terms energy: -291.794999
where:
bonds (distance) C4'-P energy: -63.118
bonds (distance) P-C4' energy: -49.024
flat angles C4'-P-C4' energy: -65.158
flat angles P-C4'-P energy: -47.227
tors. eta vs tors. theta energy: -67.267
Dist. restrs. and SS energy: 8.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1293.343518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.343518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.228541 (E_RNA)
where:
Base-Base interactions energy: -851.622
where: short stacking energy: -386.348
Base-Backbone interact. energy: -0.341
local terms energy: -443.266268
where:
bonds (distance) C4'-P energy: -80.350
bonds (distance) P-C4' energy: -81.437
flat angles C4'-P-C4' energy: -89.540
flat angles P-C4'-P energy: -56.809
tors. eta vs tors. theta energy: -135.130
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1270.346974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.346974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.290534 (E_RNA)
where:
Base-Base interactions energy: -858.485
where: short stacking energy: -348.308
Base-Backbone interact. energy: -1.470
local terms energy: -412.335497
where:
bonds (distance) C4'-P energy: -77.679
bonds (distance) P-C4' energy: -70.198
flat angles C4'-P-C4' energy: -88.836
flat angles P-C4'-P energy: -59.339
tors. eta vs tors. theta energy: -116.284
Dist. restrs. and SS energy: 1.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1203.188892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.188892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.262776 (E_RNA)
where:
Base-Base interactions energy: -803.196
where: short stacking energy: -320.062
Base-Backbone interact. energy: -2.967
local terms energy: -399.100322
where:
bonds (distance) C4'-P energy: -64.073
bonds (distance) P-C4' energy: -83.681
flat angles C4'-P-C4' energy: -81.504
flat angles P-C4'-P energy: -62.068
tors. eta vs tors. theta energy: -107.774
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1146.710365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.710365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.088441 (E_RNA)
where:
Base-Base interactions energy: -762.670
where: short stacking energy: -323.287
Base-Backbone interact. energy: -1.125
local terms energy: -384.293560
where:
bonds (distance) C4'-P energy: -73.202
bonds (distance) P-C4' energy: -66.437
flat angles C4'-P-C4' energy: -88.755
flat angles P-C4'-P energy: -46.671
tors. eta vs tors. theta energy: -109.228
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -1125.625031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.625031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.967272 (E_RNA)
where:
Base-Base interactions energy: -734.604
where: short stacking energy: -327.729
Base-Backbone interact. energy: 1.111
local terms energy: -394.474475
where:
bonds (distance) C4'-P energy: -65.994
bonds (distance) P-C4' energy: -76.226
flat angles C4'-P-C4' energy: -81.926
flat angles P-C4'-P energy: -53.592
tors. eta vs tors. theta energy: -116.737
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -1000.555757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.555757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.019777 (E_RNA)
where:
Base-Base interactions energy: -635.426
where: short stacking energy: -265.739
Base-Backbone interact. energy: -0.850
local terms energy: -365.744159
where:
bonds (distance) C4'-P energy: -60.261
bonds (distance) P-C4' energy: -70.662
flat angles C4'-P-C4' energy: -86.845
flat angles P-C4'-P energy: -63.911
tors. eta vs tors. theta energy: -84.065
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -925.177180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.177180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.693219 (E_RNA)
where:
Base-Base interactions energy: -617.005
where: short stacking energy: -250.014
Base-Backbone interact. energy: 1.350
local terms energy: -316.038034
where:
bonds (distance) C4'-P energy: -66.641
bonds (distance) P-C4' energy: -65.047
flat angles C4'-P-C4' energy: -66.181
flat angles P-C4'-P energy: -33.089
tors. eta vs tors. theta energy: -85.080
Dist. restrs. and SS energy: 6.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -860.015559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.015559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.606190 (E_RNA)
where:
Base-Base interactions energy: -544.620
where: short stacking energy: -232.284
Base-Backbone interact. energy: -0.929
local terms energy: -319.057530
where:
bonds (distance) C4'-P energy: -60.907
bonds (distance) P-C4' energy: -59.743
flat angles C4'-P-C4' energy: -77.574
flat angles P-C4'-P energy: -49.137
tors. eta vs tors. theta energy: -71.696
Dist. restrs. and SS energy: 4.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -831.472016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.472016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.436198 (E_RNA)
where:
Base-Base interactions energy: -523.766
where: short stacking energy: -197.623
Base-Backbone interact. energy: -1.076
local terms energy: -310.593757
where:
bonds (distance) C4'-P energy: -57.228
bonds (distance) P-C4' energy: -69.260
flat angles C4'-P-C4' energy: -71.980
flat angles P-C4'-P energy: -50.547
tors. eta vs tors. theta energy: -61.578
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: 10, replica: 10
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -819.479452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.479452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.781684 (E_RNA)
where:
Base-Base interactions energy: -526.289
where: short stacking energy: -211.225
Base-Backbone interact. energy: 0.236
local terms energy: -300.729027
where:
bonds (distance) C4'-P energy: -74.795
bonds (distance) P-C4' energy: -47.879
flat angles C4'-P-C4' energy: -74.582
flat angles P-C4'-P energy: -48.759
tors. eta vs tors. theta energy: -54.714
Dist. restrs. and SS energy: 7.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1278.875975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.875975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.141351 (E_RNA)
where:
Base-Base interactions energy: -853.954
where: short stacking energy: -337.534
Base-Backbone interact. energy: 1.365
local terms energy: -427.551653
where:
bonds (distance) C4'-P energy: -77.724
bonds (distance) P-C4' energy: -79.520
flat angles C4'-P-C4' energy: -94.513
flat angles P-C4'-P energy: -59.098
tors. eta vs tors. theta energy: -116.696
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1270.962291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.962291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.835631 (E_RNA)
where:
Base-Base interactions energy: -862.663
where: short stacking energy: -335.016
Base-Backbone interact. energy: -2.339
local terms energy: -406.833654
where:
bonds (distance) C4'-P energy: -76.997
bonds (distance) P-C4' energy: -71.891
flat angles C4'-P-C4' energy: -88.041
flat angles P-C4'-P energy: -56.732
tors. eta vs tors. theta energy: -113.171
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1199.664638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.664638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.214036 (E_RNA)
where:
Base-Base interactions energy: -809.784
where: short stacking energy: -338.466
Base-Backbone interact. energy: -1.212
local terms energy: -390.218711
where:
bonds (distance) C4'-P energy: -69.883
bonds (distance) P-C4' energy: -69.655
flat angles C4'-P-C4' energy: -86.660
flat angles P-C4'-P energy: -57.481
tors. eta vs tors. theta energy: -106.540
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1144.201482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.201482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.258500 (E_RNA)
where:
Base-Base interactions energy: -749.292
where: short stacking energy: -323.886
Base-Backbone interact. energy: -1.146
local terms energy: -394.820681
where:
bonds (distance) C4'-P energy: -72.217
bonds (distance) P-C4' energy: -74.590
flat angles C4'-P-C4' energy: -74.550
flat angles P-C4'-P energy: -61.644
tors. eta vs tors. theta energy: -111.819
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: 7
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -1098.726841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.726841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.737816 (E_RNA)
where:
Base-Base interactions energy: -716.753
where: short stacking energy: -294.828
Base-Backbone interact. energy: -1.039
local terms energy: -381.946611
where:
bonds (distance) C4'-P energy: -74.010
bonds (distance) P-C4' energy: -71.408
flat angles C4'-P-C4' energy: -92.545
flat angles P-C4'-P energy: -46.285
tors. eta vs tors. theta energy: -97.699
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -953.191869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.191869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.364755 (E_RNA)
where:
Base-Base interactions energy: -616.234
where: short stacking energy: -252.991
Base-Backbone interact. energy: 1.173
local terms energy: -342.303597
where:
bonds (distance) C4'-P energy: -67.047
bonds (distance) P-C4' energy: -74.959
flat angles C4'-P-C4' energy: -75.727
flat angles P-C4'-P energy: -51.163
tors. eta vs tors. theta energy: -73.406
Dist. restrs. and SS energy: 4.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -1014.422311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.422311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.234757 (E_RNA)
where:
Base-Base interactions energy: -661.560
where: short stacking energy: -290.319
Base-Backbone interact. energy: -0.905
local terms energy: -353.770199
where:
bonds (distance) C4'-P energy: -71.806
bonds (distance) P-C4' energy: -75.601
flat angles C4'-P-C4' energy: -75.971
flat angles P-C4'-P energy: -39.037
tors. eta vs tors. theta energy: -91.354
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -883.175814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.175814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.008439 (E_RNA)
where:
Base-Base interactions energy: -572.280
where: short stacking energy: -218.198
Base-Backbone interact. energy: -0.736
local terms energy: -315.992176
where:
bonds (distance) C4'-P energy: -80.095
bonds (distance) P-C4' energy: -62.329
flat angles C4'-P-C4' energy: -64.425
flat angles P-C4'-P energy: -42.007
tors. eta vs tors. theta energy: -67.137
Dist. restrs. and SS energy: 5.833 (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: 6
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -864.288840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.288840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.634302 (E_RNA)
where:
Base-Base interactions energy: -579.446
where: short stacking energy: -239.481
Base-Backbone interact. energy: -1.106
local terms energy: -289.082345
where:
bonds (distance) C4'-P energy: -48.417
bonds (distance) P-C4' energy: -57.493
flat angles C4'-P-C4' energy: -69.849
flat angles P-C4'-P energy: -48.584
tors. eta vs tors. theta energy: -64.740
Dist. restrs. and SS energy: 5.345 (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: 10
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -829.942309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.942309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.533505 (E_RNA)
where:
Base-Base interactions energy: -525.256
where: short stacking energy: -211.045
Base-Backbone interact. energy: -1.658
local terms energy: -306.618589
where:
bonds (distance) C4'-P energy: -58.969
bonds (distance) P-C4' energy: -74.034
flat angles C4'-P-C4' energy: -76.736
flat angles P-C4'-P energy: -36.610
tors. eta vs tors. theta energy: -60.269
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1300.086371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.086371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.612708 (E_RNA)
where:
Base-Base interactions energy: -857.118
where: short stacking energy: -370.025
Base-Backbone interact. energy: -0.491
local terms energy: -445.003319
where:
bonds (distance) C4'-P energy: -65.098
bonds (distance) P-C4' energy: -83.304
flat angles C4'-P-C4' energy: -90.108
flat angles P-C4'-P energy: -73.327
tors. eta vs tors. theta energy: -133.166
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1268.838714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.838714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.563437 (E_RNA)
where:
Base-Base interactions energy: -861.101
where: short stacking energy: -344.274
Base-Backbone interact. energy: -1.754
local terms energy: -407.708397
where:
bonds (distance) C4'-P energy: -85.219
bonds (distance) P-C4' energy: -60.125
flat angles C4'-P-C4' energy: -85.593
flat angles P-C4'-P energy: -61.044
tors. eta vs tors. theta energy: -115.728
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -1212.408471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.408471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.402862 (E_RNA)
where:
Base-Base interactions energy: -804.680
where: short stacking energy: -336.303
Base-Backbone interact. energy: 0.721
local terms energy: -410.444109
where:
bonds (distance) C4'-P energy: -77.546
bonds (distance) P-C4' energy: -69.763
flat angles C4'-P-C4' energy: -91.112
flat angles P-C4'-P energy: -54.983
tors. eta vs tors. theta energy: -117.039
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: 4, replica: 4
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -1129.647681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.647681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.930175 (E_RNA)
where:
Base-Base interactions energy: -746.191
where: short stacking energy: -308.940
Base-Backbone interact. energy: 1.767
local terms energy: -386.506198
where:
bonds (distance) C4'-P energy: -67.767
bonds (distance) P-C4' energy: -77.313
flat angles C4'-P-C4' energy: -84.163
flat angles P-C4'-P energy: -57.500
tors. eta vs tors. theta energy: -99.763
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: 5, replica: 7
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1111.460250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.460250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.409496 (E_RNA)
where:
Base-Base interactions energy: -729.005
where: short stacking energy: -287.256
Base-Backbone interact. energy: -0.624
local terms energy: -383.779991
where:
bonds (distance) C4'-P energy: -73.297
bonds (distance) P-C4' energy: -70.331
flat angles C4'-P-C4' energy: -82.518
flat angles P-C4'-P energy: -52.823
tors. eta vs tors. theta energy: -104.810
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -965.299535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.299535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.490139 (E_RNA)
where:
Base-Base interactions energy: -632.041
where: short stacking energy: -260.309
Base-Backbone interact. energy: -0.738
local terms energy: -334.711268
where:
bonds (distance) C4'-P energy: -77.462
bonds (distance) P-C4' energy: -70.698
flat angles C4'-P-C4' energy: -67.675
flat angles P-C4'-P energy: -44.650
tors. eta vs tors. theta energy: -74.227
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -994.942256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.942256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.735357 (E_RNA)
where:
Base-Base interactions energy: -643.982
where: short stacking energy: -259.488
Base-Backbone interact. energy: -1.566
local terms energy: -352.187360
where:
bonds (distance) C4'-P energy: -66.435
bonds (distance) P-C4' energy: -77.283
flat angles C4'-P-C4' energy: -80.082
flat angles P-C4'-P energy: -47.458
tors. eta vs tors. theta energy: -80.930
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -850.322652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.322652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.882591 (E_RNA)
where:
Base-Base interactions energy: -556.001
where: short stacking energy: -226.052
Base-Backbone interact. energy: -1.163
local terms energy: -298.718131
where:
bonds (distance) C4'-P energy: -61.256
bonds (distance) P-C4' energy: -67.217
flat angles C4'-P-C4' energy: -60.330
flat angles P-C4'-P energy: -44.069
tors. eta vs tors. theta energy: -65.845
Dist. restrs. and SS energy: 5.560 (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: 10
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -821.426880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.426880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.993107 (E_RNA)
where:
Base-Base interactions energy: -529.444
where: short stacking energy: -212.248
Base-Backbone interact. energy: 0.500
local terms energy: -302.048399
where:
bonds (distance) C4'-P energy: -57.436
bonds (distance) P-C4' energy: -73.223
flat angles C4'-P-C4' energy: -66.426
flat angles P-C4'-P energy: -43.481
tors. eta vs tors. theta energy: -61.483
Dist. restrs. and SS energy: 9.566 (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: 6
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -823.787989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.787989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.193039 (E_RNA)
where:
Base-Base interactions energy: -548.954
where: short stacking energy: -224.304
Base-Backbone interact. energy: -0.135
local terms energy: -280.103848
where:
bonds (distance) C4'-P energy: -57.965
bonds (distance) P-C4' energy: -45.467
flat angles C4'-P-C4' energy: -70.104
flat angles P-C4'-P energy: -39.346
tors. eta vs tors. theta energy: -67.222
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1306.892970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.892970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.205155 (E_RNA)
where:
Base-Base interactions energy: -865.607
where: short stacking energy: -376.650
Base-Backbone interact. energy: -1.311
local terms energy: -440.287355
where:
bonds (distance) C4'-P energy: -77.623
bonds (distance) P-C4' energy: -85.200
flat angles C4'-P-C4' energy: -82.655
flat angles P-C4'-P energy: -68.395
tors. eta vs tors. theta energy: -126.415
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: 2, replica: 9
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1246.828981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.828981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.504637 (E_RNA)
where:
Base-Base interactions energy: -828.604
where: short stacking energy: -341.126
Base-Backbone interact. energy: -0.381
local terms energy: -418.519791
where:
bonds (distance) C4'-P energy: -73.062
bonds (distance) P-C4' energy: -75.222
flat angles C4'-P-C4' energy: -94.832
flat angles P-C4'-P energy: -62.369
tors. eta vs tors. theta energy: -113.035
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1214.383056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.383056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.213309 (E_RNA)
where:
Base-Base interactions energy: -808.436
where: short stacking energy: -337.559
Base-Backbone interact. energy: -0.236
local terms energy: -406.541206
where:
bonds (distance) C4'-P energy: -75.114
bonds (distance) P-C4' energy: -75.048
flat angles C4'-P-C4' energy: -76.780
flat angles P-C4'-P energy: -58.723
tors. eta vs tors. theta energy: -120.875
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: 4, replica: 4
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1138.201872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.201872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.190027 (E_RNA)
where:
Base-Base interactions energy: -779.280
where: short stacking energy: -324.530
Base-Backbone interact. energy: -2.358
local terms energy: -357.551801
where:
bonds (distance) C4'-P energy: -54.910
bonds (distance) P-C4' energy: -49.138
flat angles C4'-P-C4' energy: -81.465
flat angles P-C4'-P energy: -70.034
tors. eta vs tors. theta energy: -102.005
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: 5, replica: 7
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1111.055111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.055111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.843188 (E_RNA)
where:
Base-Base interactions energy: -705.985
where: short stacking energy: -312.539
Base-Backbone interact. energy: 1.398
local terms energy: -408.256274
where:
bonds (distance) C4'-P energy: -67.631
bonds (distance) P-C4' energy: -90.515
flat angles C4'-P-C4' energy: -76.307
flat angles P-C4'-P energy: -49.598
tors. eta vs tors. theta energy: -124.206
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: 6, replica: 2
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -1005.831816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.831816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.499015 (E_RNA)
where:
Base-Base interactions energy: -639.949
where: short stacking energy: -270.851
Base-Backbone interact. energy: -1.185
local terms energy: -366.364842
where:
bonds (distance) C4'-P energy: -72.316
bonds (distance) P-C4' energy: -77.619
flat angles C4'-P-C4' energy: -70.355
flat angles P-C4'-P energy: -59.898
tors. eta vs tors. theta energy: -86.177
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -922.167584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.167584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.162292 (E_RNA)
where:
Base-Base interactions energy: -593.338
where: short stacking energy: -237.312
Base-Backbone interact. energy: -1.119
local terms energy: -333.705596
where:
bonds (distance) C4'-P energy: -65.986
bonds (distance) P-C4' energy: -63.775
flat angles C4'-P-C4' energy: -74.908
flat angles P-C4'-P energy: -51.648
tors. eta vs tors. theta energy: -77.388
Dist. restrs. and SS energy: 5.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -857.418840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.418840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.463003 (E_RNA)
where:
Base-Base interactions energy: -537.646
where: short stacking energy: -220.651
Base-Backbone interact. energy: -0.294
local terms energy: -326.522875
where:
bonds (distance) C4'-P energy: -70.421
bonds (distance) P-C4' energy: -60.590
flat angles C4'-P-C4' energy: -84.291
flat angles P-C4'-P energy: -47.324
tors. eta vs tors. theta energy: -63.897
Dist. restrs. and SS energy: 7.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -842.834221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.834221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.990314 (E_RNA)
where:
Base-Base interactions energy: -533.238
where: short stacking energy: -213.838
Base-Backbone interact. energy: -1.332
local terms energy: -313.420319
where:
bonds (distance) C4'-P energy: -71.703
bonds (distance) P-C4' energy: -69.988
flat angles C4'-P-C4' energy: -67.691
flat angles P-C4'-P energy: -38.893
tors. eta vs tors. theta energy: -65.145
Dist. restrs. and SS energy: 5.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -812.374754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.374754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.721211 (E_RNA)
where:
Base-Base interactions energy: -546.336
where: short stacking energy: -215.756
Base-Backbone interact. energy: -0.770
local terms energy: -269.614878
where:
bonds (distance) C4'-P energy: -62.345
bonds (distance) P-C4' energy: -58.070
flat angles C4'-P-C4' energy: -61.518
flat angles P-C4'-P energy: -31.388
tors. eta vs tors. theta energy: -56.293
Dist. restrs. and SS energy: 4.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1290.967665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.967665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.201489 (E_RNA)
where:
Base-Base interactions energy: -850.217
where: short stacking energy: -370.703
Base-Backbone interact. energy: 1.159
local terms energy: -443.144302
where:
bonds (distance) C4'-P energy: -84.410
bonds (distance) P-C4' energy: -81.278
flat angles C4'-P-C4' energy: -92.284
flat angles P-C4'-P energy: -54.208
tors. eta vs tors. theta energy: -130.964
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: 2, replica: 9
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1275.994813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.994813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.358949 (E_RNA)
where:
Base-Base interactions energy: -863.523
where: short stacking energy: -352.825
Base-Backbone interact. energy: -1.471
local terms energy: -412.364925
where:
bonds (distance) C4'-P energy: -74.049
bonds (distance) P-C4' energy: -82.556
flat angles C4'-P-C4' energy: -88.734
flat angles P-C4'-P energy: -49.397
tors. eta vs tors. theta energy: -117.628
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: 3, replica: 4
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1180.063919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.063919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.829312 (E_RNA)
where:
Base-Base interactions energy: -783.486
where: short stacking energy: -324.723
Base-Backbone interact. energy: -1.910
local terms energy: -396.433172
where:
bonds (distance) C4'-P energy: -71.578
bonds (distance) P-C4' energy: -80.120
flat angles C4'-P-C4' energy: -82.863
flat angles P-C4'-P energy: -56.751
tors. eta vs tors. theta energy: -105.120
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: 4, replica: 3
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1177.709432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.709432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.763500 (E_RNA)
where:
Base-Base interactions energy: -768.036
where: short stacking energy: -327.673
Base-Backbone interact. energy: 2.073
local terms energy: -413.800880
where:
bonds (distance) C4'-P energy: -69.903
bonds (distance) P-C4' energy: -83.150
flat angles C4'-P-C4' energy: -91.056
flat angles P-C4'-P energy: -60.969
tors. eta vs tors. theta energy: -108.722
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1117.878526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.878526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.496640 (E_RNA)
where:
Base-Base interactions energy: -730.808
where: short stacking energy: -311.215
Base-Backbone interact. energy: -0.392
local terms energy: -387.296981
where:
bonds (distance) C4'-P energy: -79.162
bonds (distance) P-C4' energy: -61.905
flat angles C4'-P-C4' energy: -80.066
flat angles P-C4'-P energy: -56.063
tors. eta vs tors. theta energy: -110.101
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: 2
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -998.067962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.067962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.812314 (E_RNA)
where:
Base-Base interactions energy: -634.724
where: short stacking energy: -250.104
Base-Backbone interact. energy: -0.310
local terms energy: -365.778066
where:
bonds (distance) C4'-P energy: -72.879
bonds (distance) P-C4' energy: -77.915
flat angles C4'-P-C4' energy: -78.128
flat angles P-C4'-P energy: -55.062
tors. eta vs tors. theta energy: -81.793
Dist. restrs. and SS energy: 2.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -894.617923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.617923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.273814 (E_RNA)
where:
Base-Base interactions energy: -572.764
where: short stacking energy: -228.175
Base-Backbone interact. energy: -2.321
local terms energy: -330.189504
where:
bonds (distance) C4'-P energy: -72.568
bonds (distance) P-C4' energy: -69.957
flat angles C4'-P-C4' energy: -67.291
flat angles P-C4'-P energy: -46.112
tors. eta vs tors. theta energy: -74.262
Dist. restrs. and SS energy: 10.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -887.630226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.630226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.949412 (E_RNA)
where:
Base-Base interactions energy: -554.333
where: short stacking energy: -214.396
Base-Backbone interact. energy: -0.423
local terms energy: -340.192967
where:
bonds (distance) C4'-P energy: -61.994
bonds (distance) P-C4' energy: -69.192
flat angles C4'-P-C4' energy: -87.294
flat angles P-C4'-P energy: -58.770
tors. eta vs tors. theta energy: -62.944
Dist. restrs. and SS energy: 7.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -851.990212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.990212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.551486 (E_RNA)
where:
Base-Base interactions energy: -540.468
where: short stacking energy: -230.725
Base-Backbone interact. energy: -1.507
local terms energy: -318.576211
where:
bonds (distance) C4'-P energy: -60.292
bonds (distance) P-C4' energy: -67.155
flat angles C4'-P-C4' energy: -64.661
flat angles P-C4'-P energy: -51.042
tors. eta vs tors. theta energy: -75.425
Dist. restrs. and SS energy: 8.561 (S_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: -764.307114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.307114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.585071 (E_RNA)
where:
Base-Base interactions energy: -492.587
where: short stacking energy: -197.424
Base-Backbone interact. energy: -0.716
local terms energy: -277.282708
where:
bonds (distance) C4'-P energy: -52.058
bonds (distance) P-C4' energy: -65.647
flat angles C4'-P-C4' energy: -59.725
flat angles P-C4'-P energy: -42.162
tors. eta vs tors. theta energy: -57.691
Dist. restrs. and SS energy: 6.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1282.286583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.286583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.060472 (E_RNA)
where:
Base-Base interactions energy: -845.257
where: short stacking energy: -371.890
Base-Backbone interact. energy: -0.711
local terms energy: -438.092507
where:
bonds (distance) C4'-P energy: -70.998
bonds (distance) P-C4' energy: -89.232
flat angles C4'-P-C4' energy: -91.882
flat angles P-C4'-P energy: -60.025
tors. eta vs tors. theta energy: -125.955
Dist. restrs. and SS energy: 1.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1285.089980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.089980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.153545 (E_RNA)
where:
Base-Base interactions energy: -850.828
where: short stacking energy: -357.897
Base-Backbone interact. energy: -4.276
local terms energy: -431.049751
where:
bonds (distance) C4'-P energy: -76.948
bonds (distance) P-C4' energy: -87.071
flat angles C4'-P-C4' energy: -81.672
flat angles P-C4'-P energy: -60.584
tors. eta vs tors. theta energy: -124.774
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: 3, replica: 4
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1188.902392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.902392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.941591 (E_RNA)
where:
Base-Base interactions energy: -785.355
where: short stacking energy: -317.334
Base-Backbone interact. energy: -0.068
local terms energy: -404.518808
where:
bonds (distance) C4'-P energy: -66.824
bonds (distance) P-C4' energy: -79.615
flat angles C4'-P-C4' energy: -85.173
flat angles P-C4'-P energy: -63.487
tors. eta vs tors. theta energy: -109.420
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: 4, replica: 3
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1191.056423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.056423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.408023 (E_RNA)
where:
Base-Base interactions energy: -784.121
where: short stacking energy: -327.305
Base-Backbone interact. energy: -1.270
local terms energy: -407.016816
where:
bonds (distance) C4'-P energy: -75.957
bonds (distance) P-C4' energy: -85.255
flat angles C4'-P-C4' energy: -79.232
flat angles P-C4'-P energy: -59.755
tors. eta vs tors. theta energy: -106.818
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: 5, replica: 7
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -1118.795047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.795047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.006403 (E_RNA)
where:
Base-Base interactions energy: -732.813
where: short stacking energy: -326.963
Base-Backbone interact. energy: 0.526
local terms energy: -387.719450
where:
bonds (distance) C4'-P energy: -68.818
bonds (distance) P-C4' energy: -67.564
flat angles C4'-P-C4' energy: -84.075
flat angles P-C4'-P energy: -47.094
tors. eta vs tors. theta energy: -120.168
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: 6, replica: 2
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -1034.570044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.570044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.997677 (E_RNA)
where:
Base-Base interactions energy: -672.472
where: short stacking energy: -282.926
Base-Backbone interact. energy: 0.240
local terms energy: -363.765945
where:
bonds (distance) C4'-P energy: -64.776
bonds (distance) P-C4' energy: -65.982
flat angles C4'-P-C4' energy: -76.640
flat angles P-C4'-P energy: -60.427
tors. eta vs tors. theta energy: -95.941
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: 1
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -906.015002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.015002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.507227 (E_RNA)
where:
Base-Base interactions energy: -581.161
where: short stacking energy: -238.335
Base-Backbone interact. energy: 0.487
local terms energy: -331.832934
where:
bonds (distance) C4'-P energy: -56.720
bonds (distance) P-C4' energy: -75.689
flat angles C4'-P-C4' energy: -75.048
flat angles P-C4'-P energy: -50.557
tors. eta vs tors. theta energy: -73.819
Dist. restrs. and SS energy: 6.492 (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: 8
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -871.467733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.467733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.662892 (E_RNA)
where:
Base-Base interactions energy: -548.863
where: short stacking energy: -234.474
Base-Backbone interact. energy: -0.586
local terms energy: -325.214528
where:
bonds (distance) C4'-P energy: -63.417
bonds (distance) P-C4' energy: -72.451
flat angles C4'-P-C4' energy: -71.702
flat angles P-C4'-P energy: -50.630
tors. eta vs tors. theta energy: -67.015
Dist. restrs. and SS energy: 3.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -861.899853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.899853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.129847 (E_RNA)
where:
Base-Base interactions energy: -560.538
where: short stacking energy: -215.761
Base-Backbone interact. energy: -0.345
local terms energy: -307.246317
where:
bonds (distance) C4'-P energy: -62.573
bonds (distance) P-C4' energy: -61.618
flat angles C4'-P-C4' energy: -71.860
flat angles P-C4'-P energy: -41.392
tors. eta vs tors. theta energy: -69.804
Dist. restrs. and SS energy: 6.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -781.013349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.013349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.910247 (E_RNA)
where:
Base-Base interactions energy: -514.717
where: short stacking energy: -225.728
Base-Backbone interact. energy: -0.112
local terms energy: -275.081548
where:
bonds (distance) C4'-P energy: -57.681
bonds (distance) P-C4' energy: -56.323
flat angles C4'-P-C4' energy: -66.068
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -70.973
Dist. restrs. and SS energy: 8.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1320.572569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.572569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.139899 (E_RNA)
where:
Base-Base interactions energy: -881.537
where: short stacking energy: -357.842
Base-Backbone interact. energy: 4.439
local terms energy: -445.042501
where:
bonds (distance) C4'-P energy: -87.090
bonds (distance) P-C4' energy: -85.052
flat angles C4'-P-C4' energy: -85.311
flat angles P-C4'-P energy: -65.187
tors. eta vs tors. theta energy: -122.402
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -1271.083638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.083638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.398969 (E_RNA)
where:
Base-Base interactions energy: -830.435
where: short stacking energy: -365.389
Base-Backbone interact. energy: -1.033
local terms energy: -440.930063
where:
bonds (distance) C4'-P energy: -71.338
bonds (distance) P-C4' energy: -83.576
flat angles C4'-P-C4' energy: -88.496
flat angles P-C4'-P energy: -64.224
tors. eta vs tors. theta energy: -133.296
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: 3, replica: 3
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1195.036599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.036599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.827497 (E_RNA)
where:
Base-Base interactions energy: -776.492
where: short stacking energy: -325.682
Base-Backbone interact. energy: -1.834
local terms energy: -418.501368
where:
bonds (distance) C4'-P energy: -74.563
bonds (distance) P-C4' energy: -88.926
flat angles C4'-P-C4' energy: -82.015
flat angles P-C4'-P energy: -60.607
tors. eta vs tors. theta energy: -112.392
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: 4, replica: 4
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1144.684735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.684735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.910718 (E_RNA)
where:
Base-Base interactions energy: -757.187
where: short stacking energy: -319.463
Base-Backbone interact. energy: 3.387
local terms energy: -393.110864
where:
bonds (distance) C4'-P energy: -66.442
bonds (distance) P-C4' energy: -75.084
flat angles C4'-P-C4' energy: -79.639
flat angles P-C4'-P energy: -65.047
tors. eta vs tors. theta energy: -106.899
Dist. restrs. and SS energy: 2.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -1126.710440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.710440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.828655 (E_RNA)
where:
Base-Base interactions energy: -734.851
where: short stacking energy: -306.320
Base-Backbone interact. energy: -0.785
local terms energy: -392.192267
where:
bonds (distance) C4'-P energy: -76.378
bonds (distance) P-C4' energy: -71.845
flat angles C4'-P-C4' energy: -85.365
flat angles P-C4'-P energy: -42.263
tors. eta vs tors. theta energy: -116.341
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -1023.256767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.256767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.274119 (E_RNA)
where:
Base-Base interactions energy: -673.648
where: short stacking energy: -272.850
Base-Backbone interact. energy: -1.268
local terms energy: -352.358877
where:
bonds (distance) C4'-P energy: -55.261
bonds (distance) P-C4' energy: -70.814
flat angles C4'-P-C4' energy: -83.473
flat angles P-C4'-P energy: -41.909
tors. eta vs tors. theta energy: -100.903
Dist. restrs. and SS energy: 4.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -938.284852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.284852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.749033 (E_RNA)
where:
Base-Base interactions energy: -605.020
where: short stacking energy: -227.692
Base-Backbone interact. energy: -0.787
local terms energy: -337.941468
where:
bonds (distance) C4'-P energy: -75.151
bonds (distance) P-C4' energy: -62.252
flat angles C4'-P-C4' energy: -80.492
flat angles P-C4'-P energy: -47.773
tors. eta vs tors. theta energy: -72.273
Dist. restrs. and SS energy: 5.464 (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: 1
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -895.116013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.116013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.017265 (E_RNA)
where:
Base-Base interactions energy: -596.800
where: short stacking energy: -228.705
Base-Backbone interact. energy: -0.345
local terms energy: -302.871895
where:
bonds (distance) C4'-P energy: -73.810
bonds (distance) P-C4' energy: -58.754
flat angles C4'-P-C4' energy: -58.361
flat angles P-C4'-P energy: -47.254
tors. eta vs tors. theta energy: -64.692
Dist. restrs. and SS energy: 4.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -849.049915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.049915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.964949 (E_RNA)
where:
Base-Base interactions energy: -551.253
where: short stacking energy: -215.894
Base-Backbone interact. energy: 1.119
local terms energy: -306.830225
where:
bonds (distance) C4'-P energy: -73.415
bonds (distance) P-C4' energy: -59.814
flat angles C4'-P-C4' energy: -66.337
flat angles P-C4'-P energy: -51.858
tors. eta vs tors. theta energy: -55.406
Dist. restrs. and SS energy: 7.915 (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: 6
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -826.814040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.814040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.905310 (E_RNA)
where:
Base-Base interactions energy: -551.062
where: short stacking energy: -235.364
Base-Backbone interact. energy: 0.324
local terms energy: -287.166487
where:
bonds (distance) C4'-P energy: -58.725
bonds (distance) P-C4' energy: -76.605
flat angles C4'-P-C4' energy: -61.696
flat angles P-C4'-P energy: -26.565
tors. eta vs tors. theta energy: -63.576
Dist. restrs. and SS energy: 11.091 (S_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: 361
Temperature: 0.900000
Total energy: -1357.300809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.300809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.925765 (E_RNA)
where:
Base-Base interactions energy: -937.242
where: short stacking energy: -395.916
Base-Backbone interact. energy: -0.329
local terms energy: -422.354896
where:
bonds (distance) C4'-P energy: -71.992
bonds (distance) P-C4' energy: -76.108
flat angles C4'-P-C4' energy: -82.383
flat angles P-C4'-P energy: -61.895
tors. eta vs tors. theta energy: -129.977
Dist. restrs. and SS energy: 2.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1267.392644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.392644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.760643 (E_RNA)
where:
Base-Base interactions energy: -828.377
where: short stacking energy: -340.746
Base-Backbone interact. energy: -2.464
local terms energy: -437.919862
where:
bonds (distance) C4'-P energy: -74.316
bonds (distance) P-C4' energy: -83.376
flat angles C4'-P-C4' energy: -92.676
flat angles P-C4'-P energy: -63.651
tors. eta vs tors. theta energy: -123.901
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1193.603601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.603601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.400186 (E_RNA)
where:
Base-Base interactions energy: -793.356
where: short stacking energy: -330.217
Base-Backbone interact. energy: -2.767
local terms energy: -398.276875
where:
bonds (distance) C4'-P energy: -68.146
bonds (distance) P-C4' energy: -79.913
flat angles C4'-P-C4' energy: -80.329
flat angles P-C4'-P energy: -58.704
tors. eta vs tors. theta energy: -111.185
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: 4, replica: 4
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -1152.512652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.512652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.854949 (E_RNA)
where:
Base-Base interactions energy: -764.737
where: short stacking energy: -301.848
Base-Backbone interact. energy: -0.251
local terms energy: -388.867351
where:
bonds (distance) C4'-P energy: -79.262
bonds (distance) P-C4' energy: -72.119
flat angles C4'-P-C4' energy: -73.564
flat angles P-C4'-P energy: -56.198
tors. eta vs tors. theta energy: -107.725
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -1078.239666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.239666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.464472 (E_RNA)
where:
Base-Base interactions energy: -706.411
where: short stacking energy: -293.196
Base-Backbone interact. energy: -2.088
local terms energy: -370.965750
where:
bonds (distance) C4'-P energy: -76.851
bonds (distance) P-C4' energy: -59.854
flat angles C4'-P-C4' energy: -70.625
flat angles P-C4'-P energy: -56.532
tors. eta vs tors. theta energy: -107.104
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -1019.524174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.524174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.010258 (E_RNA)
where:
Base-Base interactions energy: -676.177
where: short stacking energy: -266.750
Base-Backbone interact. energy: 1.734
local terms energy: -346.566552
where:
bonds (distance) C4'-P energy: -56.564
bonds (distance) P-C4' energy: -71.458
flat angles C4'-P-C4' energy: -81.825
flat angles P-C4'-P energy: -44.770
tors. eta vs tors. theta energy: -91.951
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -936.006200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.006200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.162244 (E_RNA)
where:
Base-Base interactions energy: -600.826
where: short stacking energy: -256.288
Base-Backbone interact. energy: -0.869
local terms energy: -335.467524
where:
bonds (distance) C4'-P energy: -67.655
bonds (distance) P-C4' energy: -69.038
flat angles C4'-P-C4' energy: -76.797
flat angles P-C4'-P energy: -43.863
tors. eta vs tors. theta energy: -78.114
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: 8, replica: 1
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -870.675010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.675010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.374073 (E_RNA)
where:
Base-Base interactions energy: -560.116
where: short stacking energy: -215.027
Base-Backbone interact. energy: -0.406
local terms energy: -313.852359
where:
bonds (distance) C4'-P energy: -57.471
bonds (distance) P-C4' energy: -71.182
flat angles C4'-P-C4' energy: -76.044
flat angles P-C4'-P energy: -53.597
tors. eta vs tors. theta energy: -55.558
Dist. restrs. and SS energy: 3.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -871.032481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.032481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.422559 (E_RNA)
where:
Base-Base interactions energy: -568.868
where: short stacking energy: -243.634
Base-Backbone interact. energy: -0.683
local terms energy: -306.871271
where:
bonds (distance) C4'-P energy: -56.012
bonds (distance) P-C4' energy: -65.715
flat angles C4'-P-C4' energy: -71.723
flat angles P-C4'-P energy: -45.065
tors. eta vs tors. theta energy: -68.356
Dist. restrs. and SS energy: 5.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -846.823674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.823674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.533135 (E_RNA)
where:
Base-Base interactions energy: -544.614
where: short stacking energy: -237.149
Base-Backbone interact. energy: -1.671
local terms energy: -304.247156
where:
bonds (distance) C4'-P energy: -61.278
bonds (distance) P-C4' energy: -72.415
flat angles C4'-P-C4' energy: -72.210
flat angles P-C4'-P energy: -31.624
tors. eta vs tors. theta energy: -66.720
Dist. restrs. and SS energy: 3.709 (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: 9
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1314.129139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.129139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.695875 (E_RNA)
where:
Base-Base interactions energy: -884.612
where: short stacking energy: -365.104
Base-Backbone interact. energy: -2.498
local terms energy: -428.585916
where:
bonds (distance) C4'-P energy: -80.392
bonds (distance) P-C4' energy: -70.819
flat angles C4'-P-C4' energy: -89.113
flat angles P-C4'-P energy: -70.665
tors. eta vs tors. theta energy: -117.597
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1239.387642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.387642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.319574 (E_RNA)
where:
Base-Base interactions energy: -816.403
where: short stacking energy: -342.679
Base-Backbone interact. energy: -0.510
local terms energy: -423.406446
where:
bonds (distance) C4'-P energy: -68.634
bonds (distance) P-C4' energy: -77.287
flat angles C4'-P-C4' energy: -90.041
flat angles P-C4'-P energy: -63.104
tors. eta vs tors. theta energy: -124.341
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: 3, replica: 3
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1205.901517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.901517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.588193 (E_RNA)
where:
Base-Base interactions energy: -794.549
where: short stacking energy: -329.707
Base-Backbone interact. energy: -2.433
local terms energy: -410.606566
where:
bonds (distance) C4'-P energy: -85.262
bonds (distance) P-C4' energy: -66.132
flat angles C4'-P-C4' energy: -91.454
flat angles P-C4'-P energy: -60.450
tors. eta vs tors. theta energy: -107.307
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: 4, replica: 4
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1169.428878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.428878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.768873 (E_RNA)
where:
Base-Base interactions energy: -792.283
where: short stacking energy: -331.178
Base-Backbone interact. energy: -1.821
local terms energy: -377.664624
where:
bonds (distance) C4'-P energy: -69.918
bonds (distance) P-C4' energy: -61.670
flat angles C4'-P-C4' energy: -91.027
flat angles P-C4'-P energy: -50.971
tors. eta vs tors. theta energy: -104.079
Dist. restrs. and SS energy: 2.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -1081.864736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.864736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.598028 (E_RNA)
where:
Base-Base interactions energy: -712.034
where: short stacking energy: -294.811
Base-Backbone interact. energy: -1.413
local terms energy: -369.151050
where:
bonds (distance) C4'-P energy: -69.840
bonds (distance) P-C4' energy: -61.637
flat angles C4'-P-C4' energy: -80.590
flat angles P-C4'-P energy: -60.278
tors. eta vs tors. theta energy: -96.806
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -1093.171518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.171518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.359487 (E_RNA)
where:
Base-Base interactions energy: -728.922
where: short stacking energy: -306.480
Base-Backbone interact. energy: -0.553
local terms energy: -364.885058
where:
bonds (distance) C4'-P energy: -67.622
bonds (distance) P-C4' energy: -74.891
flat angles C4'-P-C4' energy: -67.481
flat angles P-C4'-P energy: -49.850
tors. eta vs tors. theta energy: -105.041
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -979.897244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.897244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.096547 (E_RNA)
where:
Base-Base interactions energy: -649.613
where: short stacking energy: -261.569
Base-Backbone interact. energy: 3.136
local terms energy: -340.619504
where:
bonds (distance) C4'-P energy: -65.315
bonds (distance) P-C4' energy: -68.679
flat angles C4'-P-C4' energy: -77.741
flat angles P-C4'-P energy: -44.188
tors. eta vs tors. theta energy: -84.696
Dist. restrs. and SS energy: 7.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -837.809894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.809894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.375328 (E_RNA)
where:
Base-Base interactions energy: -539.141
where: short stacking energy: -219.377
Base-Backbone interact. energy: -0.511
local terms energy: -312.723490
where:
bonds (distance) C4'-P energy: -67.464
bonds (distance) P-C4' energy: -67.417
flat angles C4'-P-C4' energy: -65.886
flat angles P-C4'-P energy: -39.334
tors. eta vs tors. theta energy: -72.622
Dist. restrs. and SS energy: 14.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -843.005248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.005248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.803439 (E_RNA)
where:
Base-Base interactions energy: -544.801
where: short stacking energy: -224.559
Base-Backbone interact. energy: -0.579
local terms energy: -300.423345
where:
bonds (distance) C4'-P energy: -63.019
bonds (distance) P-C4' energy: -59.421
flat angles C4'-P-C4' energy: -71.931
flat angles P-C4'-P energy: -41.935
tors. eta vs tors. theta energy: -64.117
Dist. restrs. and SS energy: 2.798 (S_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: 362
Temperature: 1.350000
Total energy: -851.164470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.164470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.907855 (E_RNA)
where:
Base-Base interactions energy: -561.976
where: short stacking energy: -212.580
Base-Backbone interact. energy: -0.710
local terms energy: -294.221752
where:
bonds (distance) C4'-P energy: -50.996
bonds (distance) P-C4' energy: -76.326
flat angles C4'-P-C4' energy: -58.600
flat angles P-C4'-P energy: -44.909
tors. eta vs tors. theta energy: -63.390
Dist. restrs. and SS energy: 5.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1307.109037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.109037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.354886 (E_RNA)
where:
Base-Base interactions energy: -889.383
where: short stacking energy: -366.884
Base-Backbone interact. energy: -3.755
local terms energy: -415.216874
where:
bonds (distance) C4'-P energy: -74.982
bonds (distance) P-C4' energy: -79.506
flat angles C4'-P-C4' energy: -89.341
flat angles P-C4'-P energy: -54.789
tors. eta vs tors. theta energy: -116.600
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1218.990333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.990333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.953558 (E_RNA)
where:
Base-Base interactions energy: -818.949
where: short stacking energy: -352.628
Base-Backbone interact. energy: 1.333
local terms energy: -403.337760
where:
bonds (distance) C4'-P energy: -75.498
bonds (distance) P-C4' energy: -65.466
flat angles C4'-P-C4' energy: -93.216
flat angles P-C4'-P energy: -53.953
tors. eta vs tors. theta energy: -115.205
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1200.972282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.972282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.814839 (E_RNA)
where:
Base-Base interactions energy: -774.228
where: short stacking energy: -345.602
Base-Backbone interact. energy: -0.244
local terms energy: -427.343472
where:
bonds (distance) C4'-P energy: -77.057
bonds (distance) P-C4' energy: -74.640
flat angles C4'-P-C4' energy: -93.670
flat angles P-C4'-P energy: -58.297
tors. eta vs tors. theta energy: -123.680
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: 4, replica: 4
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1129.751108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.751108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.724251 (E_RNA)
where:
Base-Base interactions energy: -749.145
where: short stacking energy: -317.834
Base-Backbone interact. energy: -0.760
local terms energy: -381.819334
where:
bonds (distance) C4'-P energy: -64.736
bonds (distance) P-C4' energy: -82.976
flat angles C4'-P-C4' energy: -76.710
flat angles P-C4'-P energy: -55.067
tors. eta vs tors. theta energy: -102.331
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1062.159083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.159083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.411280 (E_RNA)
where:
Base-Base interactions energy: -701.761
where: short stacking energy: -308.052
Base-Backbone interact. energy: 0.115
local terms energy: -361.766047
where:
bonds (distance) C4'-P energy: -50.520
bonds (distance) P-C4' energy: -75.494
flat angles C4'-P-C4' energy: -78.550
flat angles P-C4'-P energy: -56.483
tors. eta vs tors. theta energy: -100.720
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -1043.046767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.046767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.876351 (E_RNA)
where:
Base-Base interactions energy: -673.057
where: short stacking energy: -277.550
Base-Backbone interact. energy: -0.011
local terms energy: -370.808544
where:
bonds (distance) C4'-P energy: -66.185
bonds (distance) P-C4' energy: -72.171
flat angles C4'-P-C4' energy: -85.009
flat angles P-C4'-P energy: -54.341
tors. eta vs tors. theta energy: -93.102
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -961.727842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.727842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.002552 (E_RNA)
where:
Base-Base interactions energy: -641.673
where: short stacking energy: -283.448
Base-Backbone interact. energy: -0.404
local terms energy: -321.925214
where:
bonds (distance) C4'-P energy: -63.399
bonds (distance) P-C4' energy: -60.897
flat angles C4'-P-C4' energy: -68.492
flat angles P-C4'-P energy: -42.514
tors. eta vs tors. theta energy: -86.624
Dist. restrs. and SS energy: 2.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -925.983326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.983326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.344477 (E_RNA)
where:
Base-Base interactions energy: -609.280
where: short stacking energy: -245.053
Base-Backbone interact. energy: -1.013
local terms energy: -321.050619
where:
bonds (distance) C4'-P energy: -69.839
bonds (distance) P-C4' energy: -67.312
flat angles C4'-P-C4' energy: -72.983
flat angles P-C4'-P energy: -39.390
tors. eta vs tors. theta energy: -71.526
Dist. restrs. and SS energy: 5.361 (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: 363
Temperature: 1.300000
Total energy: -832.563515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.563515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.618097 (E_RNA)
where:
Base-Base interactions energy: -529.215
where: short stacking energy: -215.418
Base-Backbone interact. energy: -0.798
local terms energy: -310.604919
where:
bonds (distance) C4'-P energy: -68.914
bonds (distance) P-C4' energy: -69.431
flat angles C4'-P-C4' energy: -64.723
flat angles P-C4'-P energy: -39.711
tors. eta vs tors. theta energy: -67.826
Dist. restrs. and SS energy: 8.055 (S_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: 363
Temperature: 1.350000
Total energy: -824.605684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.605684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.025075 (E_RNA)
where:
Base-Base interactions energy: -529.571
where: short stacking energy: -210.832
Base-Backbone interact. energy: 2.442
local terms energy: -302.895687
where:
bonds (distance) C4'-P energy: -71.547
bonds (distance) P-C4' energy: -65.427
flat angles C4'-P-C4' energy: -64.688
flat angles P-C4'-P energy: -37.966
tors. eta vs tors. theta energy: -63.267
Dist. restrs. and SS energy: 5.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1310.938070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.938070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.954810 (E_RNA)
where:
Base-Base interactions energy: -878.521
where: short stacking energy: -369.912
Base-Backbone interact. energy: -3.055
local terms energy: -430.378763
where:
bonds (distance) C4'-P energy: -78.221
bonds (distance) P-C4' energy: -83.754
flat angles C4'-P-C4' energy: -95.084
flat angles P-C4'-P energy: -55.457
tors. eta vs tors. theta energy: -117.863
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: 3
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1243.694107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.694107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.542921 (E_RNA)
where:
Base-Base interactions energy: -825.474
where: short stacking energy: -346.042
Base-Backbone interact. energy: -2.274
local terms energy: -417.794548
where:
bonds (distance) C4'-P energy: -72.642
bonds (distance) P-C4' energy: -80.768
flat angles C4'-P-C4' energy: -89.228
flat angles P-C4'-P energy: -59.464
tors. eta vs tors. theta energy: -115.691
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1176.487665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.487665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.661222 (E_RNA)
where:
Base-Base interactions energy: -751.496
where: short stacking energy: -346.133
Base-Backbone interact. energy: -0.538
local terms energy: -425.627324
where:
bonds (distance) C4'-P energy: -85.028
bonds (distance) P-C4' energy: -73.777
flat angles C4'-P-C4' energy: -87.419
flat angles P-C4'-P energy: -58.565
tors. eta vs tors. theta energy: -120.839
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1125.195268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.195268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.619527 (E_RNA)
where:
Base-Base interactions energy: -754.323
where: short stacking energy: -316.793
Base-Backbone interact. energy: -1.282
local terms energy: -371.014339
where:
bonds (distance) C4'-P energy: -75.799
bonds (distance) P-C4' energy: -66.730
flat angles C4'-P-C4' energy: -75.787
flat angles P-C4'-P energy: -52.596
tors. eta vs tors. theta energy: -100.102
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: 5, replica: 2
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -1069.898476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.898476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.594440 (E_RNA)
where:
Base-Base interactions energy: -697.812
where: short stacking energy: -279.161
Base-Backbone interact. energy: -1.105
local terms energy: -373.677408
where:
bonds (distance) C4'-P energy: -79.159
bonds (distance) P-C4' energy: -65.257
flat angles C4'-P-C4' energy: -76.010
flat angles P-C4'-P energy: -54.344
tors. eta vs tors. theta energy: -98.907
Dist. restrs. and SS energy: 2.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -1063.377813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.377813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.636554 (E_RNA)
where:
Base-Base interactions energy: -713.324
where: short stacking energy: -289.495
Base-Backbone interact. energy: 0.480
local terms energy: -352.793059
where:
bonds (distance) C4'-P energy: -63.526
bonds (distance) P-C4' energy: -70.708
flat angles C4'-P-C4' energy: -76.614
flat angles P-C4'-P energy: -53.430
tors. eta vs tors. theta energy: -88.514
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: 7, replica: 8
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -1018.899216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.899216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.706710 (E_RNA)
where:
Base-Base interactions energy: -691.464
where: short stacking energy: -279.710
Base-Backbone interact. energy: 1.209
local terms energy: -329.451697
where:
bonds (distance) C4'-P energy: -62.731
bonds (distance) P-C4' energy: -56.938
flat angles C4'-P-C4' energy: -65.014
flat angles P-C4'-P energy: -51.850
tors. eta vs tors. theta energy: -92.918
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: 6
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -941.643683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.643683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.532693 (E_RNA)
where:
Base-Base interactions energy: -606.254
where: short stacking energy: -252.174
Base-Backbone interact. energy: 3.921
local terms energy: -344.199331
where:
bonds (distance) C4'-P energy: -63.020
bonds (distance) P-C4' energy: -77.207
flat angles C4'-P-C4' energy: -72.985
flat angles P-C4'-P energy: -50.681
tors. eta vs tors. theta energy: -80.307
Dist. restrs. and SS energy: 4.889 (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: 1
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -861.547793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.547793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.765395 (E_RNA)
where:
Base-Base interactions energy: -574.673
where: short stacking energy: -231.125
Base-Backbone interact. energy: -1.308
local terms energy: -290.784511
where:
bonds (distance) C4'-P energy: -63.300
bonds (distance) P-C4' energy: -55.375
flat angles C4'-P-C4' energy: -67.161
flat angles P-C4'-P energy: -39.473
tors. eta vs tors. theta energy: -65.475
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: 10, replica: 10
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -796.286380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.286380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.282702 (E_RNA)
where:
Base-Base interactions energy: -498.712
where: short stacking energy: -186.530
Base-Backbone interact. energy: 1.688
local terms energy: -306.258190
where:
bonds (distance) C4'-P energy: -66.898
bonds (distance) P-C4' energy: -66.433
flat angles C4'-P-C4' energy: -70.674
flat angles P-C4'-P energy: -33.367
tors. eta vs tors. theta energy: -68.887
Dist. restrs. and SS energy: 6.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1310.206095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.206095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.292879 (E_RNA)
where:
Base-Base interactions energy: -889.805
where: short stacking energy: -355.200
Base-Backbone interact. energy: -3.348
local terms energy: -420.139950
where:
bonds (distance) C4'-P energy: -79.639
bonds (distance) P-C4' energy: -78.585
flat angles C4'-P-C4' energy: -84.598
flat angles P-C4'-P energy: -58.117
tors. eta vs tors. theta energy: -119.201
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: 2, replica: 5
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1201.038223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.038223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.030064 (E_RNA)
where:
Base-Base interactions energy: -787.577
where: short stacking energy: -323.255
Base-Backbone interact. energy: -0.838
local terms energy: -413.614739
where:
bonds (distance) C4'-P energy: -68.530
bonds (distance) P-C4' energy: -81.595
flat angles C4'-P-C4' energy: -95.603
flat angles P-C4'-P energy: -48.653
tors. eta vs tors. theta energy: -119.234
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: 3
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1196.150258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.150258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.721453 (E_RNA)
where:
Base-Base interactions energy: -791.037
where: short stacking energy: -313.537
Base-Backbone interact. energy: -3.266
local terms energy: -404.418135
where:
bonds (distance) C4'-P energy: -80.173
bonds (distance) P-C4' energy: -74.086
flat angles C4'-P-C4' energy: -79.680
flat angles P-C4'-P energy: -60.008
tors. eta vs tors. theta energy: -110.470
Dist. restrs. and SS energy: 2.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -1134.486684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.486684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.509315 (E_RNA)
where:
Base-Base interactions energy: -744.183
where: short stacking energy: -315.553
Base-Backbone interact. energy: -0.976
local terms energy: -390.350386
where:
bonds (distance) C4'-P energy: -77.323
bonds (distance) P-C4' energy: -69.432
flat angles C4'-P-C4' energy: -84.854
flat angles P-C4'-P energy: -55.699
tors. eta vs tors. theta energy: -103.043
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: 5, replica: 2
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -1051.978711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.978711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.532441 (E_RNA)
where:
Base-Base interactions energy: -667.925
where: short stacking energy: -271.840
Base-Backbone interact. energy: -1.523
local terms energy: -384.084811
where:
bonds (distance) C4'-P energy: -78.832
bonds (distance) P-C4' energy: -82.991
flat angles C4'-P-C4' energy: -80.952
flat angles P-C4'-P energy: -47.133
tors. eta vs tors. theta energy: -94.176
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -1055.515110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.515110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.949798 (E_RNA)
where:
Base-Base interactions energy: -688.257
where: short stacking energy: -298.808
Base-Backbone interact. energy: 2.025
local terms energy: -373.717575
where:
bonds (distance) C4'-P energy: -64.909
bonds (distance) P-C4' energy: -65.046
flat angles C4'-P-C4' energy: -81.915
flat angles P-C4'-P energy: -55.367
tors. eta vs tors. theta energy: -106.480
Dist. restrs. and SS energy: 4.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -990.321730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.321730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.961982 (E_RNA)
where:
Base-Base interactions energy: -653.673
where: short stacking energy: -253.297
Base-Backbone interact. energy: -0.021
local terms energy: -338.267844
where:
bonds (distance) C4'-P energy: -71.174
bonds (distance) P-C4' energy: -63.686
flat angles C4'-P-C4' energy: -73.717
flat angles P-C4'-P energy: -51.868
tors. eta vs tors. theta energy: -77.822
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: 6
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -911.073876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.073876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.391107 (E_RNA)
where:
Base-Base interactions energy: -610.138
where: short stacking energy: -232.740
Base-Backbone interact. energy: 2.340
local terms energy: -312.593638
where:
bonds (distance) C4'-P energy: -58.512
bonds (distance) P-C4' energy: -69.517
flat angles C4'-P-C4' energy: -58.228
flat angles P-C4'-P energy: -47.203
tors. eta vs tors. theta energy: -79.134
Dist. restrs. and SS energy: 9.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -833.797873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.797873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.143353 (E_RNA)
where:
Base-Base interactions energy: -545.437
where: short stacking energy: -227.598
Base-Backbone interact. energy: 6.883
local terms energy: -300.588931
where:
bonds (distance) C4'-P energy: -63.603
bonds (distance) P-C4' energy: -54.463
flat angles C4'-P-C4' energy: -69.054
flat angles P-C4'-P energy: -35.141
tors. eta vs tors. theta energy: -78.329
Dist. restrs. and SS energy: 5.345 (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: 10
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -781.250237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.250237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.184535 (E_RNA)
where:
Base-Base interactions energy: -500.410
where: short stacking energy: -193.355
Base-Backbone interact. energy: 8.164
local terms energy: -298.938683
where:
bonds (distance) C4'-P energy: -75.908
bonds (distance) P-C4' energy: -66.631
flat angles C4'-P-C4' energy: -68.223
flat angles P-C4'-P energy: -35.695
tors. eta vs tors. theta energy: -52.481
Dist. restrs. and SS energy: 9.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1319.568660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.568660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.282305 (E_RNA)
where:
Base-Base interactions energy: -889.148
where: short stacking energy: -362.130
Base-Backbone interact. energy: 0.426
local terms energy: -432.560350
where:
bonds (distance) C4'-P energy: -80.625
bonds (distance) P-C4' energy: -81.458
flat angles C4'-P-C4' energy: -87.189
flat angles P-C4'-P energy: -64.103
tors. eta vs tors. theta energy: -119.186
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1207.217830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.217830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.954899 (E_RNA)
where:
Base-Base interactions energy: -787.408
where: short stacking energy: -349.228
Base-Backbone interact. energy: -0.639
local terms energy: -419.908568
where:
bonds (distance) C4'-P energy: -71.037
bonds (distance) P-C4' energy: -83.909
flat angles C4'-P-C4' energy: -86.600
flat angles P-C4'-P energy: -61.627
tors. eta vs tors. theta energy: -116.736
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1216.305287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.305287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.863855 (E_RNA)
where:
Base-Base interactions energy: -812.609
where: short stacking energy: -329.870
Base-Backbone interact. energy: -1.245
local terms energy: -404.010112
where:
bonds (distance) C4'-P energy: -72.579
bonds (distance) P-C4' energy: -79.273
flat angles C4'-P-C4' energy: -82.886
flat angles P-C4'-P energy: -58.988
tors. eta vs tors. theta energy: -110.284
Dist. restrs. and SS energy: 1.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1142.226862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.226862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.926646 (E_RNA)
where:
Base-Base interactions energy: -749.356
where: short stacking energy: -327.482
Base-Backbone interact. energy: -1.728
local terms energy: -391.843462
where:
bonds (distance) C4'-P energy: -65.325
bonds (distance) P-C4' energy: -68.258
flat angles C4'-P-C4' energy: -86.699
flat angles P-C4'-P energy: -60.553
tors. eta vs tors. theta energy: -111.008
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: 5, replica: 7
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -1138.688686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.688686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.573663 (E_RNA)
where:
Base-Base interactions energy: -747.031
where: short stacking energy: -325.695
Base-Backbone interact. energy: -0.951
local terms energy: -392.592082
where:
bonds (distance) C4'-P energy: -77.906
bonds (distance) P-C4' energy: -67.604
flat angles C4'-P-C4' energy: -78.843
flat angles P-C4'-P energy: -48.788
tors. eta vs tors. theta energy: -119.450
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -1012.977255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.977255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.608536 (E_RNA)
where:
Base-Base interactions energy: -646.191
where: short stacking energy: -262.326
Base-Backbone interact. energy: -0.108
local terms energy: -370.309848
where:
bonds (distance) C4'-P energy: -63.159
bonds (distance) P-C4' energy: -77.599
flat angles C4'-P-C4' energy: -83.935
flat angles P-C4'-P energy: -58.916
tors. eta vs tors. theta energy: -86.701
Dist. restrs. and SS energy: 3.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -995.869781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.869781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.940891 (E_RNA)
where:
Base-Base interactions energy: -651.075
where: short stacking energy: -272.181
Base-Backbone interact. energy: -0.065
local terms energy: -352.801780
where:
bonds (distance) C4'-P energy: -69.168
bonds (distance) P-C4' energy: -78.299
flat angles C4'-P-C4' energy: -68.108
flat angles P-C4'-P energy: -41.036
tors. eta vs tors. theta energy: -96.191
Dist. restrs. and SS energy: 8.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -941.383451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.383451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.589518 (E_RNA)
where:
Base-Base interactions energy: -606.984
where: short stacking energy: -251.196
Base-Backbone interact. energy: -1.871
local terms energy: -339.733862
where:
bonds (distance) C4'-P energy: -58.832
bonds (distance) P-C4' energy: -73.816
flat angles C4'-P-C4' energy: -73.007
flat angles P-C4'-P energy: -50.777
tors. eta vs tors. theta energy: -83.302
Dist. restrs. and SS energy: 7.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -843.131165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.131165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.717817 (E_RNA)
where:
Base-Base interactions energy: -519.366
where: short stacking energy: -201.648
Base-Backbone interact. energy: -1.280
local terms energy: -327.072147
where:
bonds (distance) C4'-P energy: -65.695
bonds (distance) P-C4' energy: -76.286
flat angles C4'-P-C4' energy: -69.020
flat angles P-C4'-P energy: -48.268
tors. eta vs tors. theta energy: -67.803
Dist. restrs. and SS energy: 4.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -777.279406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.279406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.553343 (E_RNA)
where:
Base-Base interactions energy: -502.367
where: short stacking energy: -181.319
Base-Backbone interact. energy: 1.702
local terms energy: -285.887955
where:
bonds (distance) C4'-P energy: -57.679
bonds (distance) P-C4' energy: -58.570
flat angles C4'-P-C4' energy: -61.862
flat angles P-C4'-P energy: -43.375
tors. eta vs tors. theta energy: -64.403
Dist. restrs. and SS energy: 9.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1314.273470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.273470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.079968 (E_RNA)
where:
Base-Base interactions energy: -877.201
where: short stacking energy: -346.435
Base-Backbone interact. energy: -2.141
local terms energy: -435.737755
where:
bonds (distance) C4'-P energy: -74.911
bonds (distance) P-C4' energy: -83.238
flat angles C4'-P-C4' energy: -89.592
flat angles P-C4'-P energy: -66.182
tors. eta vs tors. theta energy: -121.816
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1229.062186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.062186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.087049 (E_RNA)
where:
Base-Base interactions energy: -813.004
where: short stacking energy: -338.324
Base-Backbone interact. energy: -0.874
local terms energy: -417.209353
where:
bonds (distance) C4'-P energy: -84.113
bonds (distance) P-C4' energy: -81.819
flat angles C4'-P-C4' energy: -77.012
flat angles P-C4'-P energy: -54.666
tors. eta vs tors. theta energy: -119.599
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1186.178917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.178917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.242010 (E_RNA)
where:
Base-Base interactions energy: -797.692
where: short stacking energy: -343.662
Base-Backbone interact. energy: 0.070
local terms energy: -389.619509
where:
bonds (distance) C4'-P energy: -70.486
bonds (distance) P-C4' energy: -70.458
flat angles C4'-P-C4' energy: -75.277
flat angles P-C4'-P energy: -56.195
tors. eta vs tors. theta energy: -117.203
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -1173.228928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.228928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.881241 (E_RNA)
where:
Base-Base interactions energy: -775.968
where: short stacking energy: -336.353
Base-Backbone interact. energy: -0.225
local terms energy: -398.688778
where:
bonds (distance) C4'-P energy: -71.402
bonds (distance) P-C4' energy: -79.442
flat angles C4'-P-C4' energy: -87.057
flat angles P-C4'-P energy: -54.738
tors. eta vs tors. theta energy: -106.049
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -1144.158608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.158608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.469626 (E_RNA)
where:
Base-Base interactions energy: -738.703
where: short stacking energy: -322.909
Base-Backbone interact. energy: -0.138
local terms energy: -406.629066
where:
bonds (distance) C4'-P energy: -68.200
bonds (distance) P-C4' energy: -74.198
flat angles C4'-P-C4' energy: -91.196
flat angles P-C4'-P energy: -56.700
tors. eta vs tors. theta energy: -116.335
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -987.712059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.712059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.248202 (E_RNA)
where:
Base-Base interactions energy: -637.889
where: short stacking energy: -273.771
Base-Backbone interact. energy: -0.291
local terms energy: -354.067850
where:
bonds (distance) C4'-P energy: -74.827
bonds (distance) P-C4' energy: -71.569
flat angles C4'-P-C4' energy: -74.259
flat angles P-C4'-P energy: -50.753
tors. eta vs tors. theta energy: -82.660
Dist. restrs. and SS energy: 4.536 (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: 2
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -1018.399278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.399278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.281658 (E_RNA)
where:
Base-Base interactions energy: -658.299
where: short stacking energy: -279.063
Base-Backbone interact. energy: -1.037
local terms energy: -362.945622
where:
bonds (distance) C4'-P energy: -69.110
bonds (distance) P-C4' energy: -74.643
flat angles C4'-P-C4' energy: -75.846
flat angles P-C4'-P energy: -41.287
tors. eta vs tors. theta energy: -102.060
Dist. restrs. and SS energy: 3.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -882.050831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.050831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.266302 (E_RNA)
where:
Base-Base interactions energy: -570.663
where: short stacking energy: -223.794
Base-Backbone interact. energy: 2.717
local terms energy: -319.320014
where:
bonds (distance) C4'-P energy: -55.930
bonds (distance) P-C4' energy: -70.373
flat angles C4'-P-C4' energy: -74.102
flat angles P-C4'-P energy: -52.737
tors. eta vs tors. theta energy: -66.178
Dist. restrs. and SS energy: 5.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -897.400312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.400312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.162447 (E_RNA)
where:
Base-Base interactions energy: -591.183
where: short stacking energy: -234.956
Base-Backbone interact. energy: 4.661
local terms energy: -311.640733
where:
bonds (distance) C4'-P energy: -69.514
bonds (distance) P-C4' energy: -54.714
flat angles C4'-P-C4' energy: -72.095
flat angles P-C4'-P energy: -44.855
tors. eta vs tors. theta energy: -70.463
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: 10, replica: 10
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -789.882335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.882335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.000950 (E_RNA)
where:
Base-Base interactions energy: -527.475
where: short stacking energy: -208.446
Base-Backbone interact. energy: -2.070
local terms energy: -270.456237
where:
bonds (distance) C4'-P energy: -42.810
bonds (distance) P-C4' energy: -55.995
flat angles C4'-P-C4' energy: -59.224
flat angles P-C4'-P energy: -49.433
tors. eta vs tors. theta energy: -62.995
Dist. restrs. and SS energy: 10.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1286.602920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.602920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.445777 (E_RNA)
where:
Base-Base interactions energy: -863.583
where: short stacking energy: -368.516
Base-Backbone interact. energy: -3.156
local terms energy: -421.706524
where:
bonds (distance) C4'-P energy: -74.678
bonds (distance) P-C4' energy: -77.446
flat angles C4'-P-C4' energy: -95.013
flat angles P-C4'-P energy: -60.544
tors. eta vs tors. theta energy: -114.026
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1310.099262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.099262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.978829 (E_RNA)
where:
Base-Base interactions energy: -877.991
where: short stacking energy: -350.670
Base-Backbone interact. energy: 1.541
local terms energy: -435.529043
where:
bonds (distance) C4'-P energy: -84.515
bonds (distance) P-C4' energy: -85.258
flat angles C4'-P-C4' energy: -90.984
flat angles P-C4'-P energy: -55.835
tors. eta vs tors. theta energy: -118.937
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1202.828794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.828794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.711307 (E_RNA)
where:
Base-Base interactions energy: -792.204
where: short stacking energy: -341.496
Base-Backbone interact. energy: -0.231
local terms energy: -411.276498
where:
bonds (distance) C4'-P energy: -73.168
bonds (distance) P-C4' energy: -71.867
flat angles C4'-P-C4' energy: -81.897
flat angles P-C4'-P energy: -66.182
tors. eta vs tors. theta energy: -118.163
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: 4, replica: 7
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1163.361911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.361911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.479790 (E_RNA)
where:
Base-Base interactions energy: -760.126
where: short stacking energy: -329.923
Base-Backbone interact. energy: 1.027
local terms energy: -408.381483
where:
bonds (distance) C4'-P energy: -78.608
bonds (distance) P-C4' energy: -64.406
flat angles C4'-P-C4' energy: -85.700
flat angles P-C4'-P energy: -57.568
tors. eta vs tors. theta energy: -122.099
Dist. restrs. and SS energy: 4.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -1082.908533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.908533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.594821 (E_RNA)
where:
Base-Base interactions energy: -717.413
where: short stacking energy: -288.439
Base-Backbone interact. energy: -0.147
local terms energy: -369.035029
where:
bonds (distance) C4'-P energy: -58.091
bonds (distance) P-C4' energy: -70.019
flat angles C4'-P-C4' energy: -76.795
flat angles P-C4'-P energy: -60.018
tors. eta vs tors. theta energy: -104.112
Dist. restrs. and SS energy: 3.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -990.800002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.800002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.878026 (E_RNA)
where:
Base-Base interactions energy: -659.045
where: short stacking energy: -275.782
Base-Backbone interact. energy: -2.159
local terms energy: -335.674059
where:
bonds (distance) C4'-P energy: -59.099
bonds (distance) P-C4' energy: -72.196
flat angles C4'-P-C4' energy: -64.016
flat angles P-C4'-P energy: -57.337
tors. eta vs tors. theta energy: -83.027
Dist. restrs. and SS energy: 6.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -979.570227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.570227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.872781 (E_RNA)
where:
Base-Base interactions energy: -651.979
where: short stacking energy: -265.562
Base-Backbone interact. energy: -1.215
local terms energy: -332.678801
where:
bonds (distance) C4'-P energy: -68.956
bonds (distance) P-C4' energy: -66.198
flat angles C4'-P-C4' energy: -69.236
flat angles P-C4'-P energy: -38.953
tors. eta vs tors. theta energy: -89.337
Dist. restrs. and SS energy: 6.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -875.663884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.663884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.486855 (E_RNA)
where:
Base-Base interactions energy: -571.031
where: short stacking energy: -246.963
Base-Backbone interact. energy: -1.127
local terms energy: -313.329724
where:
bonds (distance) C4'-P energy: -65.298
bonds (distance) P-C4' energy: -68.030
flat angles C4'-P-C4' energy: -69.156
flat angles P-C4'-P energy: -43.144
tors. eta vs tors. theta energy: -67.702
Dist. restrs. and SS energy: 9.823 (S_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: 368
Temperature: 1.300000
Total energy: -933.196234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.196234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.295692 (E_RNA)
where:
Base-Base interactions energy: -620.893
where: short stacking energy: -234.338
Base-Backbone interact. energy: 1.934
local terms energy: -316.336541
where:
bonds (distance) C4'-P energy: -61.959
bonds (distance) P-C4' energy: -63.573
flat angles C4'-P-C4' energy: -67.681
flat angles P-C4'-P energy: -51.042
tors. eta vs tors. theta energy: -72.081
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -832.550491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.550491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.899889 (E_RNA)
where:
Base-Base interactions energy: -554.647
where: short stacking energy: -207.246
Base-Backbone interact. energy: 0.825
local terms energy: -287.078573
where:
bonds (distance) C4'-P energy: -60.695
bonds (distance) P-C4' energy: -50.930
flat angles C4'-P-C4' energy: -71.946
flat angles P-C4'-P energy: -33.986
tors. eta vs tors. theta energy: -69.521
Dist. restrs. and SS energy: 8.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1296.683514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.683514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.735570 (E_RNA)
where:
Base-Base interactions energy: -873.713
where: short stacking energy: -366.293
Base-Backbone interact. energy: -2.772
local terms energy: -421.250827
where:
bonds (distance) C4'-P energy: -73.238
bonds (distance) P-C4' energy: -83.363
flat angles C4'-P-C4' energy: -89.210
flat angles P-C4'-P energy: -62.916
tors. eta vs tors. theta energy: -112.524
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: 5
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1243.817525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.817525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.025043 (E_RNA)
where:
Base-Base interactions energy: -816.802
where: short stacking energy: -345.587
Base-Backbone interact. energy: 0.872
local terms energy: -430.095212
where:
bonds (distance) C4'-P energy: -83.593
bonds (distance) P-C4' energy: -71.969
flat angles C4'-P-C4' energy: -92.104
flat angles P-C4'-P energy: -63.447
tors. eta vs tors. theta energy: -118.982
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1246.094099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.161264 (E_RNA)
where:
Base-Base interactions energy: -846.125
where: short stacking energy: -343.337
Base-Backbone interact. energy: -1.428
local terms energy: -399.608825
where:
bonds (distance) C4'-P energy: -74.013
bonds (distance) P-C4' energy: -71.266
flat angles C4'-P-C4' energy: -83.234
flat angles P-C4'-P energy: -46.786
tors. eta vs tors. theta energy: -124.309
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1118.374700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.374700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.796854 (E_RNA)
where:
Base-Base interactions energy: -755.471
where: short stacking energy: -309.532
Base-Backbone interact. energy: 0.112
local terms energy: -368.437864
where:
bonds (distance) C4'-P energy: -74.554
bonds (distance) P-C4' energy: -63.258
flat angles C4'-P-C4' energy: -75.331
flat angles P-C4'-P energy: -47.137
tors. eta vs tors. theta energy: -108.158
Dist. restrs. and SS energy: 5.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -1114.999397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.999397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.867438 (E_RNA)
where:
Base-Base interactions energy: -730.014
where: short stacking energy: -315.440
Base-Backbone interact. energy: -0.623
local terms energy: -387.230152
where:
bonds (distance) C4'-P energy: -63.529
bonds (distance) P-C4' energy: -70.855
flat angles C4'-P-C4' energy: -87.337
flat angles P-C4'-P energy: -45.716
tors. eta vs tors. theta energy: -119.793
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -1037.673203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.673203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.897940 (E_RNA)
where:
Base-Base interactions energy: -687.941
where: short stacking energy: -284.753
Base-Backbone interact. energy: -1.250
local terms energy: -353.706753
where:
bonds (distance) C4'-P energy: -57.597
bonds (distance) P-C4' energy: -77.649
flat angles C4'-P-C4' energy: -77.735
flat angles P-C4'-P energy: -48.225
tors. eta vs tors. theta energy: -92.501
Dist. restrs. and SS energy: 5.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -929.940558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.940558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.198282 (E_RNA)
where:
Base-Base interactions energy: -610.862
where: short stacking energy: -240.664
Base-Backbone interact. energy: -1.020
local terms energy: -322.315493
where:
bonds (distance) C4'-P energy: -64.178
bonds (distance) P-C4' energy: -75.749
flat angles C4'-P-C4' energy: -67.873
flat angles P-C4'-P energy: -43.860
tors. eta vs tors. theta energy: -70.655
Dist. restrs. and SS energy: 4.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -939.150925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.150925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.551741 (E_RNA)
where:
Base-Base interactions energy: -634.221
where: short stacking energy: -241.325
Base-Backbone interact. energy: -2.387
local terms energy: -304.943729
where:
bonds (distance) C4'-P energy: -59.785
bonds (distance) P-C4' energy: -66.105
flat angles C4'-P-C4' energy: -70.286
flat angles P-C4'-P energy: -42.242
tors. eta vs tors. theta energy: -66.525
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: 9, replica: 1
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -859.448135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.448135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.165199 (E_RNA)
where:
Base-Base interactions energy: -565.285
where: short stacking energy: -213.208
Base-Backbone interact. energy: 1.017
local terms energy: -300.897703
where:
bonds (distance) C4'-P energy: -53.085
bonds (distance) P-C4' energy: -71.834
flat angles C4'-P-C4' energy: -71.213
flat angles P-C4'-P energy: -43.502
tors. eta vs tors. theta energy: -61.263
Dist. restrs. and SS energy: 5.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -819.550403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.550403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.214372 (E_RNA)
where:
Base-Base interactions energy: -534.068
where: short stacking energy: -211.324
Base-Backbone interact. energy: -0.025
local terms energy: -294.120939
where:
bonds (distance) C4'-P energy: -50.232
bonds (distance) P-C4' energy: -65.151
flat angles C4'-P-C4' energy: -75.194
flat angles P-C4'-P energy: -39.284
tors. eta vs tors. theta energy: -64.259
Dist. restrs. and SS energy: 8.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1283.458447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.458447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.690760 (E_RNA)
where:
Base-Base interactions energy: -875.609
where: short stacking energy: -356.169
Base-Backbone interact. energy: -3.301
local terms energy: -405.780683
where:
bonds (distance) C4'-P energy: -69.649
bonds (distance) P-C4' energy: -71.536
flat angles C4'-P-C4' energy: -91.295
flat angles P-C4'-P energy: -56.349
tors. eta vs tors. theta energy: -116.952
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1246.301378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.301378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.652340 (E_RNA)
where:
Base-Base interactions energy: -816.394
where: short stacking energy: -352.304
Base-Backbone interact. energy: -0.236
local terms energy: -431.022729
where:
bonds (distance) C4'-P energy: -73.742
bonds (distance) P-C4' energy: -85.579
flat angles C4'-P-C4' energy: -83.356
flat angles P-C4'-P energy: -61.784
tors. eta vs tors. theta energy: -126.562
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: 3, replica: 9
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1258.517831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.517831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.626946 (E_RNA)
where:
Base-Base interactions energy: -833.061
where: short stacking energy: -325.602
Base-Backbone interact. energy: -2.943
local terms energy: -425.623142
where:
bonds (distance) C4'-P energy: -84.095
bonds (distance) P-C4' energy: -84.919
flat angles C4'-P-C4' energy: -81.644
flat angles P-C4'-P energy: -59.927
tors. eta vs tors. theta energy: -115.038
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1121.006249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.006249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.932782 (E_RNA)
where:
Base-Base interactions energy: -754.601
where: short stacking energy: -299.377
Base-Backbone interact. energy: 1.170
local terms energy: -373.501327
where:
bonds (distance) C4'-P energy: -73.646
bonds (distance) P-C4' energy: -71.556
flat angles C4'-P-C4' energy: -73.918
flat angles P-C4'-P energy: -46.659
tors. eta vs tors. theta energy: -107.722
Dist. restrs. and SS energy: 5.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -1076.340935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.340935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.873580 (E_RNA)
where:
Base-Base interactions energy: -687.702
where: short stacking energy: -297.222
Base-Backbone interact. energy: -2.218
local terms energy: -388.953595
where:
bonds (distance) C4'-P energy: -77.683
bonds (distance) P-C4' energy: -69.054
flat angles C4'-P-C4' energy: -84.070
flat angles P-C4'-P energy: -54.428
tors. eta vs tors. theta energy: -103.719
Dist. restrs. and SS energy: 2.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -1045.044681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.044681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.632580 (E_RNA)
where:
Base-Base interactions energy: -690.270
where: short stacking energy: -284.587
Base-Backbone interact. energy: -1.311
local terms energy: -355.051396
where:
bonds (distance) C4'-P energy: -71.381
bonds (distance) P-C4' energy: -72.512
flat angles C4'-P-C4' energy: -74.996
flat angles P-C4'-P energy: -38.555
tors. eta vs tors. theta energy: -97.607
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: 7, replica: 8
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -987.587976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.587976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.367877 (E_RNA)
where:
Base-Base interactions energy: -641.175
where: short stacking energy: -271.770
Base-Backbone interact. energy: -1.746
local terms energy: -345.446916
where:
bonds (distance) C4'-P energy: -80.274
bonds (distance) P-C4' energy: -62.389
flat angles C4'-P-C4' energy: -74.698
flat angles P-C4'-P energy: -40.299
tors. eta vs tors. theta energy: -87.787
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: 6
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -885.049024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.049024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.278977 (E_RNA)
where:
Base-Base interactions energy: -574.378
where: short stacking energy: -220.005
Base-Backbone interact. energy: -2.010
local terms energy: -312.891094
where:
bonds (distance) C4'-P energy: -69.034
bonds (distance) P-C4' energy: -57.325
flat angles C4'-P-C4' energy: -73.055
flat angles P-C4'-P energy: -49.293
tors. eta vs tors. theta energy: -64.184
Dist. restrs. and SS energy: 4.230 (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: 10
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -871.669569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.669569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.930351 (E_RNA)
where:
Base-Base interactions energy: -570.595
where: short stacking energy: -221.698
Base-Backbone interact. energy: -1.580
local terms energy: -304.755284
where:
bonds (distance) C4'-P energy: -58.925
bonds (distance) P-C4' energy: -57.857
flat angles C4'-P-C4' energy: -63.679
flat angles P-C4'-P energy: -46.644
tors. eta vs tors. theta energy: -77.650
Dist. restrs. and SS energy: 5.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -822.167993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.167993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.037148 (E_RNA)
where:
Base-Base interactions energy: -523.456
where: short stacking energy: -211.508
Base-Backbone interact. energy: -1.018
local terms energy: -315.562556
where:
bonds (distance) C4'-P energy: -66.845
bonds (distance) P-C4' energy: -76.181
flat angles C4'-P-C4' energy: -70.386
flat angles P-C4'-P energy: -32.739
tors. eta vs tors. theta energy: -69.413
Dist. restrs. and SS energy: 17.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1290.582769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.582769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.348081 (E_RNA)
where:
Base-Base interactions energy: -867.181
where: short stacking energy: -368.984
Base-Backbone interact. energy: 0.261
local terms energy: -424.428885
where:
bonds (distance) C4'-P energy: -80.810
bonds (distance) P-C4' energy: -74.277
flat angles C4'-P-C4' energy: -81.809
flat angles P-C4'-P energy: -67.692
tors. eta vs tors. theta energy: -119.840
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: 2, replica: 5
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1251.116157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.116157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.064898 (E_RNA)
where:
Base-Base interactions energy: -837.860
where: short stacking energy: -350.018
Base-Backbone interact. energy: -0.028
local terms energy: -416.176541
where:
bonds (distance) C4'-P energy: -78.980
bonds (distance) P-C4' energy: -76.086
flat angles C4'-P-C4' energy: -84.205
flat angles P-C4'-P energy: -58.284
tors. eta vs tors. theta energy: -118.622
Dist. restrs. and SS energy: 2.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1244.784427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.784427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.864162 (E_RNA)
where:
Base-Base interactions energy: -857.858
where: short stacking energy: -341.995
Base-Backbone interact. energy: 1.448
local terms energy: -389.453597
where:
bonds (distance) C4'-P energy: -67.615
bonds (distance) P-C4' energy: -61.448
flat angles C4'-P-C4' energy: -84.219
flat angles P-C4'-P energy: -55.695
tors. eta vs tors. theta energy: -120.477
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: 4, replica: 7
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1126.555127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.555127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.511554 (E_RNA)
where:
Base-Base interactions energy: -752.462
where: short stacking energy: -296.158
Base-Backbone interact. energy: -1.537
local terms energy: -373.512707
where:
bonds (distance) C4'-P energy: -70.515
bonds (distance) P-C4' energy: -75.398
flat angles C4'-P-C4' energy: -72.482
flat angles P-C4'-P energy: -58.622
tors. eta vs tors. theta energy: -96.496
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: 4
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -1161.005418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.005418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.731553 (E_RNA)
where:
Base-Base interactions energy: -777.029
where: short stacking energy: -299.210
Base-Backbone interact. energy: -1.147
local terms energy: -386.555279
where:
bonds (distance) C4'-P energy: -67.510
bonds (distance) P-C4' energy: -72.592
flat angles C4'-P-C4' energy: -89.012
flat angles P-C4'-P energy: -58.486
tors. eta vs tors. theta energy: -98.956
Dist. restrs. and SS energy: 3.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -1045.145381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.145381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.642073 (E_RNA)
where:
Base-Base interactions energy: -681.363
where: short stacking energy: -302.539
Base-Backbone interact. energy: -0.760
local terms energy: -364.518676
where:
bonds (distance) C4'-P energy: -73.932
bonds (distance) P-C4' energy: -66.615
flat angles C4'-P-C4' energy: -71.845
flat angles P-C4'-P energy: -46.071
tors. eta vs tors. theta energy: -106.056
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: 371
Temperature: 1.200000
Total energy: -970.956496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.956496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.721621 (E_RNA)
where:
Base-Base interactions energy: -643.854
where: short stacking energy: -245.515
Base-Backbone interact. energy: 1.201
local terms energy: -332.068571
where:
bonds (distance) C4'-P energy: -76.293
bonds (distance) P-C4' energy: -66.898
flat angles C4'-P-C4' energy: -68.605
flat angles P-C4'-P energy: -50.223
tors. eta vs tors. theta energy: -70.050
Dist. restrs. and SS energy: 3.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -860.353027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.353027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.236940 (E_RNA)
where:
Base-Base interactions energy: -538.885
where: short stacking energy: -207.043
Base-Backbone interact. energy: 3.297
local terms energy: -334.649231
where:
bonds (distance) C4'-P energy: -72.037
bonds (distance) P-C4' energy: -64.431
flat angles C4'-P-C4' energy: -83.399
flat angles P-C4'-P energy: -42.929
tors. eta vs tors. theta energy: -71.853
Dist. restrs. and SS energy: 9.884 (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: 6
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -836.890095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.890095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.938370 (E_RNA)
where:
Base-Base interactions energy: -525.947
where: short stacking energy: -213.252
Base-Backbone interact. energy: 1.357
local terms energy: -318.348009
where:
bonds (distance) C4'-P energy: -63.806
bonds (distance) P-C4' energy: -47.815
flat angles C4'-P-C4' energy: -76.826
flat angles P-C4'-P energy: -55.095
tors. eta vs tors. theta energy: -74.806
Dist. restrs. and SS energy: 6.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -807.304737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.304737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.453059 (E_RNA)
where:
Base-Base interactions energy: -536.026
where: short stacking energy: -191.077
Base-Backbone interact. energy: -1.330
local terms energy: -279.097725
where:
bonds (distance) C4'-P energy: -55.904
bonds (distance) P-C4' energy: -58.350
flat angles C4'-P-C4' energy: -67.387
flat angles P-C4'-P energy: -43.893
tors. eta vs tors. theta energy: -53.564
Dist. restrs. and SS energy: 9.148 (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: 3
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1257.583274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.583274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.287820 (E_RNA)
where:
Base-Base interactions energy: -822.549
where: short stacking energy: -362.374
Base-Backbone interact. energy: -2.230
local terms energy: -433.509078
where:
bonds (distance) C4'-P energy: -88.389
bonds (distance) P-C4' energy: -78.682
flat angles C4'-P-C4' energy: -85.291
flat angles P-C4'-P energy: -61.548
tors. eta vs tors. theta energy: -119.598
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: 2, replica: 5
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1220.223906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.223906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.557947 (E_RNA)
where:
Base-Base interactions energy: -795.104
where: short stacking energy: -343.141
Base-Backbone interact. energy: -0.309
local terms energy: -426.144863
where:
bonds (distance) C4'-P energy: -77.547
bonds (distance) P-C4' energy: -77.337
flat angles C4'-P-C4' energy: -85.818
flat angles P-C4'-P energy: -59.498
tors. eta vs tors. theta energy: -125.946
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: 3, replica: 9
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1273.167306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.167306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.478470 (E_RNA)
where:
Base-Base interactions energy: -878.696
where: short stacking energy: -342.690
Base-Backbone interact. energy: -3.132
local terms energy: -392.651268
where:
bonds (distance) C4'-P energy: -67.073
bonds (distance) P-C4' energy: -69.503
flat angles C4'-P-C4' energy: -77.367
flat angles P-C4'-P energy: -58.408
tors. eta vs tors. theta energy: -120.300
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1090.706218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.706218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.567839 (E_RNA)
where:
Base-Base interactions energy: -699.882
where: short stacking energy: -284.988
Base-Backbone interact. energy: -2.890
local terms energy: -390.796108
where:
bonds (distance) C4'-P energy: -74.819
bonds (distance) P-C4' energy: -78.473
flat angles C4'-P-C4' energy: -82.154
flat angles P-C4'-P energy: -61.140
tors. eta vs tors. theta energy: -94.210
Dist. restrs. and SS energy: 2.862 (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: 2
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -1127.626507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.626507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.132070 (E_RNA)
where:
Base-Base interactions energy: -726.076
where: short stacking energy: -301.618
Base-Backbone interact. energy: -0.823
local terms energy: -402.232614
where:
bonds (distance) C4'-P energy: -74.998
bonds (distance) P-C4' energy: -79.864
flat angles C4'-P-C4' energy: -75.992
flat angles P-C4'-P energy: -59.819
tors. eta vs tors. theta energy: -111.560
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -1088.193380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.193380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.208403 (E_RNA)
where:
Base-Base interactions energy: -717.552
where: short stacking energy: -284.771
Base-Backbone interact. energy: -1.601
local terms energy: -376.054570
where:
bonds (distance) C4'-P energy: -70.583
bonds (distance) P-C4' energy: -67.112
flat angles C4'-P-C4' energy: -87.354
flat angles P-C4'-P energy: -51.612
tors. eta vs tors. theta energy: -99.393
Dist. restrs. and SS energy: 7.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -1002.837079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.837079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.531214 (E_RNA)
where:
Base-Base interactions energy: -663.911
where: short stacking energy: -280.350
Base-Backbone interact. energy: 2.697
local terms energy: -343.316717
where:
bonds (distance) C4'-P energy: -61.179
bonds (distance) P-C4' energy: -75.330
flat angles C4'-P-C4' energy: -77.460
flat angles P-C4'-P energy: -47.586
tors. eta vs tors. theta energy: -81.762
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: 10
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -874.311750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.311750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.523600 (E_RNA)
where:
Base-Base interactions energy: -541.978
where: short stacking energy: -223.668
Base-Backbone interact. energy: -0.999
local terms energy: -335.545868
where:
bonds (distance) C4'-P energy: -66.831
bonds (distance) P-C4' energy: -67.625
flat angles C4'-P-C4' energy: -72.968
flat angles P-C4'-P energy: -52.114
tors. eta vs tors. theta energy: -76.007
Dist. restrs. and SS energy: 4.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -831.737764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.737764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.629048 (E_RNA)
where:
Base-Base interactions energy: -522.000
where: short stacking energy: -207.352
Base-Backbone interact. energy: 2.112
local terms energy: -320.740824
where:
bonds (distance) C4'-P energy: -75.302
bonds (distance) P-C4' energy: -79.078
flat angles C4'-P-C4' energy: -70.582
flat angles P-C4'-P energy: -38.030
tors. eta vs tors. theta energy: -57.749
Dist. restrs. and SS energy: 8.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -793.696008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.696008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.691874 (E_RNA)
where:
Base-Base interactions energy: -516.789
where: short stacking energy: -208.448
Base-Backbone interact. energy: 1.757
local terms energy: -291.660560
where:
bonds (distance) C4'-P energy: -61.040
bonds (distance) P-C4' energy: -62.432
flat angles C4'-P-C4' energy: -72.470
flat angles P-C4'-P energy: -39.812
tors. eta vs tors. theta energy: -55.906
Dist. restrs. and SS energy: 12.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1274.159784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.159784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.787727 (E_RNA)
where:
Base-Base interactions energy: -852.661
where: short stacking energy: -347.987
Base-Backbone interact. energy: -1.910
local terms energy: -421.216194
where:
bonds (distance) C4'-P energy: -67.354
bonds (distance) P-C4' energy: -85.188
flat angles C4'-P-C4' energy: -93.174
flat angles P-C4'-P energy: -62.370
tors. eta vs tors. theta energy: -113.130
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: 2, replica: 9
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1277.155437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.155437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.606677 (E_RNA)
where:
Base-Base interactions energy: -869.803
where: short stacking energy: -366.972
Base-Backbone interact. energy: -0.876
local terms energy: -407.927208
where:
bonds (distance) C4'-P energy: -73.195
bonds (distance) P-C4' energy: -62.203
flat angles C4'-P-C4' energy: -84.040
flat angles P-C4'-P energy: -62.285
tors. eta vs tors. theta energy: -126.204
Dist. restrs. and SS energy: 1.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1213.944859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.944859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.997426 (E_RNA)
where:
Base-Base interactions energy: -807.304
where: short stacking energy: -345.519
Base-Backbone interact. energy: -0.506
local terms energy: -408.186944
where:
bonds (distance) C4'-P energy: -75.962
bonds (distance) P-C4' energy: -80.403
flat angles C4'-P-C4' energy: -83.107
flat angles P-C4'-P energy: -47.086
tors. eta vs tors. theta energy: -121.628
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1144.177929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.177929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.076945 (E_RNA)
where:
Base-Base interactions energy: -759.947
where: short stacking energy: -329.407
Base-Backbone interact. energy: 0.092
local terms energy: -385.221813
where:
bonds (distance) C4'-P energy: -62.914
bonds (distance) P-C4' energy: -74.167
flat angles C4'-P-C4' energy: -86.849
flat angles P-C4'-P energy: -56.220
tors. eta vs tors. theta energy: -105.071
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: 5, replica: 7
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -1101.639615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.639615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.325950 (E_RNA)
where:
Base-Base interactions energy: -729.468
where: short stacking energy: -295.869
Base-Backbone interact. energy: -1.784
local terms energy: -372.073780
where:
bonds (distance) C4'-P energy: -70.600
bonds (distance) P-C4' energy: -71.555
flat angles C4'-P-C4' energy: -83.693
flat angles P-C4'-P energy: -50.434
tors. eta vs tors. theta energy: -95.793
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -1081.609133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.609133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.926411 (E_RNA)
where:
Base-Base interactions energy: -735.478
where: short stacking energy: -286.208
Base-Backbone interact. energy: 0.095
local terms energy: -354.543473
where:
bonds (distance) C4'-P energy: -66.146
bonds (distance) P-C4' energy: -68.535
flat angles C4'-P-C4' energy: -80.467
flat angles P-C4'-P energy: -46.288
tors. eta vs tors. theta energy: -93.108
Dist. restrs. and SS energy: 8.317 (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: 373
Temperature: 1.200000
Total energy: -1007.750404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.750404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.335071 (E_RNA)
where:
Base-Base interactions energy: -665.723
where: short stacking energy: -269.850
Base-Backbone interact. energy: -2.034
local terms energy: -342.578365
where:
bonds (distance) C4'-P energy: -63.997
bonds (distance) P-C4' energy: -64.361
flat angles C4'-P-C4' energy: -74.191
flat angles P-C4'-P energy: -51.675
tors. eta vs tors. theta energy: -88.355
Dist. restrs. and SS energy: 2.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -850.674545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.674545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.232331 (E_RNA)
where:
Base-Base interactions energy: -546.648
where: short stacking energy: -225.765
Base-Backbone interact. energy: -0.913
local terms energy: -307.671780
where:
bonds (distance) C4'-P energy: -54.050
bonds (distance) P-C4' energy: -71.277
flat angles C4'-P-C4' energy: -74.378
flat angles P-C4'-P energy: -47.599
tors. eta vs tors. theta energy: -60.367
Dist. restrs. and SS energy: 4.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -828.710243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.710243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.380209 (E_RNA)
where:
Base-Base interactions energy: -537.198
where: short stacking energy: -222.195
Base-Backbone interact. energy: 4.442
local terms energy: -303.623711
where:
bonds (distance) C4'-P energy: -57.851
bonds (distance) P-C4' energy: -57.683
flat angles C4'-P-C4' energy: -61.186
flat angles P-C4'-P energy: -60.535
tors. eta vs tors. theta energy: -66.368
Dist. restrs. and SS energy: 7.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -781.096283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.096283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.608733 (E_RNA)
where:
Base-Base interactions energy: -501.288
where: short stacking energy: -198.889
Base-Backbone interact. energy: 0.401
local terms energy: -286.722192
where:
bonds (distance) C4'-P energy: -55.087
bonds (distance) P-C4' energy: -60.191
flat angles C4'-P-C4' energy: -68.435
flat angles P-C4'-P energy: -40.458
tors. eta vs tors. theta energy: -62.551
Dist. restrs. and SS energy: 6.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1307.677190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.677190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.774299 (E_RNA)
where:
Base-Base interactions energy: -876.787
where: short stacking energy: -358.349
Base-Backbone interact. energy: -0.524
local terms energy: -431.463194
where:
bonds (distance) C4'-P energy: -88.219
bonds (distance) P-C4' energy: -75.804
flat angles C4'-P-C4' energy: -89.822
flat angles P-C4'-P energy: -56.541
tors. eta vs tors. theta energy: -121.078
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: 3
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1211.607084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.607084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.718263 (E_RNA)
where:
Base-Base interactions energy: -807.217
where: short stacking energy: -342.783
Base-Backbone interact. energy: 1.713
local terms energy: -407.214545
where:
bonds (distance) C4'-P energy: -79.709
bonds (distance) P-C4' energy: -72.211
flat angles C4'-P-C4' energy: -91.693
flat angles P-C4'-P energy: -52.210
tors. eta vs tors. theta energy: -111.392
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1212.223023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.223023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.354933 (E_RNA)
where:
Base-Base interactions energy: -799.237
where: short stacking energy: -343.180
Base-Backbone interact. energy: -0.222
local terms energy: -413.896131
where:
bonds (distance) C4'-P energy: -80.349
bonds (distance) P-C4' energy: -72.202
flat angles C4'-P-C4' energy: -82.082
flat angles P-C4'-P energy: -59.650
tors. eta vs tors. theta energy: -119.613
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -1158.738108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.738108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.914503 (E_RNA)
where:
Base-Base interactions energy: -762.860
where: short stacking energy: -336.551
Base-Backbone interact. energy: 1.471
local terms energy: -398.525124
where:
bonds (distance) C4'-P energy: -77.102
bonds (distance) P-C4' energy: -78.490
flat angles C4'-P-C4' energy: -78.305
flat angles P-C4'-P energy: -49.428
tors. eta vs tors. theta energy: -115.201
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1141.380116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.380116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.419914 (E_RNA)
where:
Base-Base interactions energy: -760.960
where: short stacking energy: -325.197
Base-Backbone interact. energy: -1.405
local terms energy: -380.054737
where:
bonds (distance) C4'-P energy: -71.405
bonds (distance) P-C4' energy: -70.215
flat angles C4'-P-C4' energy: -79.137
flat angles P-C4'-P energy: -55.066
tors. eta vs tors. theta energy: -104.233
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: 6, replica: 4
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -1058.247589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.247589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.509496 (E_RNA)
where:
Base-Base interactions energy: -718.528
where: short stacking energy: -283.079
Base-Backbone interact. energy: -1.802
local terms energy: -341.179412
where:
bonds (distance) C4'-P energy: -54.228
bonds (distance) P-C4' energy: -62.914
flat angles C4'-P-C4' energy: -89.987
flat angles P-C4'-P energy: -46.838
tors. eta vs tors. theta energy: -87.212
Dist. restrs. and SS energy: 3.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -1013.800243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.800243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.562236 (E_RNA)
where:
Base-Base interactions energy: -656.435
where: short stacking energy: -254.756
Base-Backbone interact. energy: -0.618
local terms energy: -358.509166
where:
bonds (distance) C4'-P energy: -75.678
bonds (distance) P-C4' energy: -72.965
flat angles C4'-P-C4' energy: -79.364
flat angles P-C4'-P energy: -46.230
tors. eta vs tors. theta energy: -84.273
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -873.261687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.261687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.215196 (E_RNA)
where:
Base-Base interactions energy: -568.517
where: short stacking energy: -246.253
Base-Backbone interact. energy: 1.339
local terms energy: -310.036818
where:
bonds (distance) C4'-P energy: -68.955
bonds (distance) P-C4' energy: -55.063
flat angles C4'-P-C4' energy: -76.460
flat angles P-C4'-P energy: -37.762
tors. eta vs tors. theta energy: -71.797
Dist. restrs. and SS energy: 3.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -855.771309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.771309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.511030 (E_RNA)
where:
Base-Base interactions energy: -570.585
where: short stacking energy: -235.408
Base-Backbone interact. energy: -1.363
local terms energy: -291.562615
where:
bonds (distance) C4'-P energy: -56.510
bonds (distance) P-C4' energy: -64.674
flat angles C4'-P-C4' energy: -68.984
flat angles P-C4'-P energy: -29.973
tors. eta vs tors. theta energy: -71.422
Dist. restrs. and SS energy: 7.740 (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: 374
Temperature: 1.350000
Total energy: -799.981319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.981319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.678147 (E_RNA)
where:
Base-Base interactions energy: -505.225
where: short stacking energy: -192.229
Base-Backbone interact. energy: 3.084
local terms energy: -307.537005
where:
bonds (distance) C4'-P energy: -68.942
bonds (distance) P-C4' energy: -69.713
flat angles C4'-P-C4' energy: -62.549
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -60.001
Dist. restrs. and SS energy: 9.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1268.483381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.483381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.900021 (E_RNA)
where:
Base-Base interactions energy: -855.613
where: short stacking energy: -347.819
Base-Backbone interact. energy: -1.369
local terms energy: -412.918075
where:
bonds (distance) C4'-P energy: -76.168
bonds (distance) P-C4' energy: -76.385
flat angles C4'-P-C4' energy: -84.757
flat angles P-C4'-P energy: -59.823
tors. eta vs tors. theta energy: -115.785
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1255.384233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.384233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.541654 (E_RNA)
where:
Base-Base interactions energy: -832.417
where: short stacking energy: -380.581
Base-Backbone interact. energy: -0.226
local terms energy: -423.898915
where:
bonds (distance) C4'-P energy: -65.663
bonds (distance) P-C4' energy: -84.329
flat angles C4'-P-C4' energy: -90.047
flat angles P-C4'-P energy: -59.491
tors. eta vs tors. theta energy: -124.369
Dist. restrs. and SS energy: 1.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -1175.715982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.715982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.352049 (E_RNA)
where:
Base-Base interactions energy: -773.068
where: short stacking energy: -311.801
Base-Backbone interact. energy: -1.876
local terms energy: -401.407918
where:
bonds (distance) C4'-P energy: -75.537
bonds (distance) P-C4' energy: -70.891
flat angles C4'-P-C4' energy: -83.878
flat angles P-C4'-P energy: -68.220
tors. eta vs tors. theta energy: -102.883
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: 4, replica: 7
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1124.336878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.336878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.380096 (E_RNA)
where:
Base-Base interactions energy: -730.252
where: short stacking energy: -302.747
Base-Backbone interact. energy: -0.741
local terms energy: -394.386875
where:
bonds (distance) C4'-P energy: -79.194
bonds (distance) P-C4' energy: -73.041
flat angles C4'-P-C4' energy: -81.845
flat angles P-C4'-P energy: -54.371
tors. eta vs tors. theta energy: -105.937
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -1103.858259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.858259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.640050 (E_RNA)
where:
Base-Base interactions energy: -721.736
where: short stacking energy: -300.459
Base-Backbone interact. energy: -0.006
local terms energy: -383.898753
where:
bonds (distance) C4'-P energy: -63.272
bonds (distance) P-C4' energy: -78.922
flat angles C4'-P-C4' energy: -88.222
flat angles P-C4'-P energy: -54.773
tors. eta vs tors. theta energy: -98.710
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -1027.675678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.675678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.018683 (E_RNA)
where:
Base-Base interactions energy: -673.734
where: short stacking energy: -278.796
Base-Backbone interact. energy: -1.364
local terms energy: -356.920063
where:
bonds (distance) C4'-P energy: -64.925
bonds (distance) P-C4' energy: -70.253
flat angles C4'-P-C4' energy: -80.489
flat angles P-C4'-P energy: -50.421
tors. eta vs tors. theta energy: -90.832
Dist. restrs. and SS energy: 4.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -958.904316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.904316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.554946 (E_RNA)
where:
Base-Base interactions energy: -620.395
where: short stacking energy: -244.929
Base-Backbone interact. energy: -2.233
local terms energy: -336.926986
where:
bonds (distance) C4'-P energy: -71.555
bonds (distance) P-C4' energy: -70.433
flat angles C4'-P-C4' energy: -76.866
flat angles P-C4'-P energy: -43.747
tors. eta vs tors. theta energy: -74.327
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -890.829426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.829426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.291688 (E_RNA)
where:
Base-Base interactions energy: -571.906
where: short stacking energy: -227.610
Base-Backbone interact. energy: 3.066
local terms energy: -326.452326
where:
bonds (distance) C4'-P energy: -63.740
bonds (distance) P-C4' energy: -74.692
flat angles C4'-P-C4' energy: -77.033
flat angles P-C4'-P energy: -40.456
tors. eta vs tors. theta energy: -70.531
Dist. restrs. and SS energy: 4.462 (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: 6
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -834.173422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.173422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.728416 (E_RNA)
where:
Base-Base interactions energy: -532.996
where: short stacking energy: -218.396
Base-Backbone interact. energy: -0.539
local terms energy: -308.193592
where:
bonds (distance) C4'-P energy: -42.769
bonds (distance) P-C4' energy: -70.382
flat angles C4'-P-C4' energy: -66.949
flat angles P-C4'-P energy: -51.200
tors. eta vs tors. theta energy: -76.893
Dist. restrs. and SS energy: 7.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -777.884514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.884514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.374887 (E_RNA)
where:
Base-Base interactions energy: -527.336
where: short stacking energy: -203.960
Base-Backbone interact. energy: 0.904
local terms energy: -256.942555
where:
bonds (distance) C4'-P energy: -55.735
bonds (distance) P-C4' energy: -53.741
flat angles C4'-P-C4' energy: -60.861
flat angles P-C4'-P energy: -41.741
tors. eta vs tors. theta energy: -44.864
Dist. restrs. and SS energy: 5.490 (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: 376
Temperature: 0.900000
Total energy: -1286.163540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.163540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.225728 (E_RNA)
where:
Base-Base interactions energy: -855.024
where: short stacking energy: -354.194
Base-Backbone interact. energy: -1.282
local terms energy: -431.919751
where:
bonds (distance) C4'-P energy: -75.701
bonds (distance) P-C4' energy: -90.702
flat angles C4'-P-C4' energy: -82.481
flat angles P-C4'-P energy: -58.349
tors. eta vs tors. theta energy: -124.686
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1226.571513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.571513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.373995 (E_RNA)
where:
Base-Base interactions energy: -816.216
where: short stacking energy: -340.161
Base-Backbone interact. energy: 1.324
local terms energy: -412.481949
where:
bonds (distance) C4'-P energy: -69.488
bonds (distance) P-C4' energy: -72.965
flat angles C4'-P-C4' energy: -88.577
flat angles P-C4'-P energy: -64.859
tors. eta vs tors. theta energy: -116.593
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: 3
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1186.853134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.853134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.268924 (E_RNA)
where:
Base-Base interactions energy: -792.192
where: short stacking energy: -333.322
Base-Backbone interact. energy: -1.327
local terms energy: -394.749412
where:
bonds (distance) C4'-P energy: -69.568
bonds (distance) P-C4' energy: -67.219
flat angles C4'-P-C4' energy: -84.907
flat angles P-C4'-P energy: -60.207
tors. eta vs tors. theta energy: -112.849
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1135.635053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.635053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.647145 (E_RNA)
where:
Base-Base interactions energy: -763.563
where: short stacking energy: -307.830
Base-Backbone interact. energy: -0.613
local terms energy: -373.470798
where:
bonds (distance) C4'-P energy: -64.340
bonds (distance) P-C4' energy: -77.792
flat angles C4'-P-C4' energy: -78.377
flat angles P-C4'-P energy: -54.259
tors. eta vs tors. theta energy: -98.703
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1135.879513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.879513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.339991 (E_RNA)
where:
Base-Base interactions energy: -759.957
where: short stacking energy: -308.220
Base-Backbone interact. energy: -0.941
local terms energy: -376.442013
where:
bonds (distance) C4'-P energy: -71.018
bonds (distance) P-C4' energy: -74.747
flat angles C4'-P-C4' energy: -79.791
flat angles P-C4'-P energy: -44.657
tors. eta vs tors. theta energy: -106.228
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: 6, replica: 4
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -1027.487754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.006822 (E_RNA)
where:
Base-Base interactions energy: -673.544
where: short stacking energy: -277.848
Base-Backbone interact. energy: 3.255
local terms energy: -361.717508
where:
bonds (distance) C4'-P energy: -75.782
bonds (distance) P-C4' energy: -72.658
flat angles C4'-P-C4' energy: -74.978
flat angles P-C4'-P energy: -44.878
tors. eta vs tors. theta energy: -93.422
Dist. restrs. and SS energy: 4.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -936.276327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.276327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.652732 (E_RNA)
where:
Base-Base interactions energy: -603.310
where: short stacking energy: -282.377
Base-Backbone interact. energy: 2.063
local terms energy: -343.406471
where:
bonds (distance) C4'-P energy: -64.185
bonds (distance) P-C4' energy: -73.406
flat angles C4'-P-C4' energy: -65.738
flat angles P-C4'-P energy: -57.335
tors. eta vs tors. theta energy: -82.743
Dist. restrs. and SS energy: 8.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -922.710317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.710317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.159735 (E_RNA)
where:
Base-Base interactions energy: -611.155
where: short stacking energy: -257.555
Base-Backbone interact. energy: 0.472
local terms energy: -312.476510
where:
bonds (distance) C4'-P energy: -58.070
bonds (distance) P-C4' energy: -51.892
flat angles C4'-P-C4' energy: -78.553
flat angles P-C4'-P energy: -45.884
tors. eta vs tors. theta energy: -78.076
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: 6
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -876.776774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.776774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.802718 (E_RNA)
where:
Base-Base interactions energy: -565.473
where: short stacking energy: -248.681
Base-Backbone interact. energy: -0.051
local terms energy: -315.279046
where:
bonds (distance) C4'-P energy: -62.032
bonds (distance) P-C4' energy: -65.482
flat angles C4'-P-C4' energy: -69.814
flat angles P-C4'-P energy: -42.753
tors. eta vs tors. theta energy: -75.197
Dist. restrs. and SS energy: 4.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -799.276137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.276137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.842321 (E_RNA)
where:
Base-Base interactions energy: -523.386
where: short stacking energy: -206.384
Base-Backbone interact. energy: -1.658
local terms energy: -279.798303
where:
bonds (distance) C4'-P energy: -52.601
bonds (distance) P-C4' energy: -65.500
flat angles C4'-P-C4' energy: -64.372
flat angles P-C4'-P energy: -40.779
tors. eta vs tors. theta energy: -56.546
Dist. restrs. and SS energy: 5.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1329.380771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.380771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.515770 (E_RNA)
where:
Base-Base interactions energy: -886.020
where: short stacking energy: -354.407
Base-Backbone interact. energy: -0.597
local terms energy: -443.898950
where:
bonds (distance) C4'-P energy: -74.449
bonds (distance) P-C4' energy: -81.866
flat angles C4'-P-C4' energy: -89.492
flat angles P-C4'-P energy: -69.370
tors. eta vs tors. theta energy: -128.722
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1239.976634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.976634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.442104 (E_RNA)
where:
Base-Base interactions energy: -819.833
where: short stacking energy: -354.592
Base-Backbone interact. energy: 1.440
local terms energy: -422.049244
where:
bonds (distance) C4'-P energy: -81.424
bonds (distance) P-C4' energy: -73.157
flat angles C4'-P-C4' energy: -91.483
flat angles P-C4'-P energy: -56.948
tors. eta vs tors. theta energy: -119.038
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1215.530987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.530987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.697222 (E_RNA)
where:
Base-Base interactions energy: -812.889
where: short stacking energy: -340.342
Base-Backbone interact. energy: -1.502
local terms energy: -402.306100
where:
bonds (distance) C4'-P energy: -64.971
bonds (distance) P-C4' energy: -80.987
flat angles C4'-P-C4' energy: -79.022
flat angles P-C4'-P energy: -63.541
tors. eta vs tors. theta energy: -113.785
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1156.007895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.007895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.976173 (E_RNA)
where:
Base-Base interactions energy: -771.557
where: short stacking energy: -308.631
Base-Backbone interact. energy: -1.257
local terms energy: -385.161886
where:
bonds (distance) C4'-P energy: -75.274
bonds (distance) P-C4' energy: -79.926
flat angles C4'-P-C4' energy: -79.459
flat angles P-C4'-P energy: -53.482
tors. eta vs tors. theta energy: -97.021
Dist. restrs. and SS energy: 1.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1104.645387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.645387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.967562 (E_RNA)
where:
Base-Base interactions energy: -719.317
where: short stacking energy: -295.125
Base-Backbone interact. energy: -0.784
local terms energy: -386.866941
where:
bonds (distance) C4'-P energy: -69.290
bonds (distance) P-C4' energy: -76.665
flat angles C4'-P-C4' energy: -77.789
flat angles P-C4'-P energy: -56.512
tors. eta vs tors. theta energy: -106.611
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -1041.784614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.784614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.468154 (E_RNA)
where:
Base-Base interactions energy: -685.159
where: short stacking energy: -278.103
Base-Backbone interact. energy: -1.537
local terms energy: -361.771527
where:
bonds (distance) C4'-P energy: -65.826
bonds (distance) P-C4' energy: -74.886
flat angles C4'-P-C4' energy: -80.448
flat angles P-C4'-P energy: -54.305
tors. eta vs tors. theta energy: -86.307
Dist. restrs. and SS energy: 6.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -933.841366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.841366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.040797 (E_RNA)
where:
Base-Base interactions energy: -592.209
where: short stacking energy: -252.434
Base-Backbone interact. energy: -1.365
local terms energy: -345.467646
where:
bonds (distance) C4'-P energy: -63.627
bonds (distance) P-C4' energy: -62.632
flat angles C4'-P-C4' energy: -71.264
flat angles P-C4'-P energy: -62.056
tors. eta vs tors. theta energy: -85.889
Dist. restrs. and SS energy: 5.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -953.911100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.911100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.368706 (E_RNA)
where:
Base-Base interactions energy: -634.439
where: short stacking energy: -252.115
Base-Backbone interact. energy: -0.793
local terms energy: -320.136470
where:
bonds (distance) C4'-P energy: -68.768
bonds (distance) P-C4' energy: -70.690
flat angles C4'-P-C4' energy: -58.951
flat angles P-C4'-P energy: -45.005
tors. eta vs tors. theta energy: -76.722
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -851.888302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.888302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.372173 (E_RNA)
where:
Base-Base interactions energy: -563.472
where: short stacking energy: -240.136
Base-Backbone interact. energy: -0.414
local terms energy: -298.486105
where:
bonds (distance) C4'-P energy: -64.008
bonds (distance) P-C4' energy: -43.954
flat angles C4'-P-C4' energy: -78.776
flat angles P-C4'-P energy: -48.719
tors. eta vs tors. theta energy: -63.028
Dist. restrs. and SS energy: 10.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -805.365877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.365877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.539482 (E_RNA)
where:
Base-Base interactions energy: -539.403
where: short stacking energy: -218.190
Base-Backbone interact. energy: -2.014
local terms energy: -274.123118
where:
bonds (distance) C4'-P energy: -55.846
bonds (distance) P-C4' energy: -61.713
flat angles C4'-P-C4' energy: -65.295
flat angles P-C4'-P energy: -33.377
tors. eta vs tors. theta energy: -57.892
Dist. restrs. and SS energy: 10.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1347.323511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.323511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.607440 (E_RNA)
where:
Base-Base interactions energy: -902.715
where: short stacking energy: -354.610
Base-Backbone interact. energy: -3.342
local terms energy: -442.550189
where:
bonds (distance) C4'-P energy: -76.954
bonds (distance) P-C4' energy: -89.649
flat angles C4'-P-C4' energy: -90.026
flat angles P-C4'-P energy: -61.897
tors. eta vs tors. theta energy: -124.026
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1235.844121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.844121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.932793 (E_RNA)
where:
Base-Base interactions energy: -818.554
where: short stacking energy: -340.504
Base-Backbone interact. energy: -0.580
local terms energy: -417.798716
where:
bonds (distance) C4'-P energy: -74.907
bonds (distance) P-C4' energy: -80.400
flat angles C4'-P-C4' energy: -88.596
flat angles P-C4'-P energy: -56.723
tors. eta vs tors. theta energy: -117.174
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: 3, replica: 3
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1221.055276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.055276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.034565 (E_RNA)
where:
Base-Base interactions energy: -829.524
where: short stacking energy: -339.280
Base-Backbone interact. energy: 0.907
local terms energy: -394.417635
where:
bonds (distance) C4'-P energy: -68.309
bonds (distance) P-C4' energy: -69.000
flat angles C4'-P-C4' energy: -86.824
flat angles P-C4'-P energy: -56.434
tors. eta vs tors. theta energy: -113.850
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1173.014944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.014944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.155863 (E_RNA)
where:
Base-Base interactions energy: -796.389
where: short stacking energy: -336.024
Base-Backbone interact. energy: 0.629
local terms energy: -378.396406
where:
bonds (distance) C4'-P energy: -68.256
bonds (distance) P-C4' energy: -79.494
flat angles C4'-P-C4' energy: -73.615
flat angles P-C4'-P energy: -45.715
tors. eta vs tors. theta energy: -111.317
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: 5, replica: 2
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -1126.252254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.252254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.652324 (E_RNA)
where:
Base-Base interactions energy: -758.678
where: short stacking energy: -319.203
Base-Backbone interact. energy: 2.296
local terms energy: -371.270249
where:
bonds (distance) C4'-P energy: -69.895
bonds (distance) P-C4' energy: -66.166
flat angles C4'-P-C4' energy: -77.492
flat angles P-C4'-P energy: -53.876
tors. eta vs tors. theta energy: -103.842
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -1061.627988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.627988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.755121 (E_RNA)
where:
Base-Base interactions energy: -706.422
where: short stacking energy: -298.679
Base-Backbone interact. energy: 0.260
local terms energy: -360.592964
where:
bonds (distance) C4'-P energy: -70.867
bonds (distance) P-C4' energy: -72.658
flat angles C4'-P-C4' energy: -81.416
flat angles P-C4'-P energy: -39.103
tors. eta vs tors. theta energy: -96.549
Dist. restrs. and SS energy: 5.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -985.387576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.387576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.619446 (E_RNA)
where:
Base-Base interactions energy: -635.326
where: short stacking energy: -276.263
Base-Backbone interact. energy: 3.721
local terms energy: -356.014005
where:
bonds (distance) C4'-P energy: -69.347
bonds (distance) P-C4' energy: -68.172
flat angles C4'-P-C4' energy: -74.781
flat angles P-C4'-P energy: -57.478
tors. eta vs tors. theta energy: -86.236
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -880.198361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.198361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.088821 (E_RNA)
where:
Base-Base interactions energy: -563.636
where: short stacking energy: -238.537
Base-Backbone interact. energy: 0.278
local terms energy: -320.730432
where:
bonds (distance) C4'-P energy: -56.871
bonds (distance) P-C4' energy: -61.266
flat angles C4'-P-C4' energy: -75.486
flat angles P-C4'-P energy: -47.579
tors. eta vs tors. theta energy: -79.528
Dist. restrs. and SS energy: 3.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -841.124780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.124780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.376229 (E_RNA)
where:
Base-Base interactions energy: -548.510
where: short stacking energy: -229.506
Base-Backbone interact. energy: -0.378
local terms energy: -299.487698
where:
bonds (distance) C4'-P energy: -63.773
bonds (distance) P-C4' energy: -67.115
flat angles C4'-P-C4' energy: -59.350
flat angles P-C4'-P energy: -37.745
tors. eta vs tors. theta energy: -71.505
Dist. restrs. and SS energy: 7.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -805.324446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.324446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.909223 (E_RNA)
where:
Base-Base interactions energy: -518.879
where: short stacking energy: -201.356
Base-Backbone interact. energy: -1.914
local terms energy: -290.116610
where:
bonds (distance) C4'-P energy: -65.964
bonds (distance) P-C4' energy: -66.157
flat angles C4'-P-C4' energy: -60.877
flat angles P-C4'-P energy: -43.413
tors. eta vs tors. theta energy: -53.706
Dist. restrs. and SS energy: 5.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1296.046398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.046398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.668494 (E_RNA)
where:
Base-Base interactions energy: -859.334
where: short stacking energy: -352.996
Base-Backbone interact. energy: -0.244
local terms energy: -438.090446
where:
bonds (distance) C4'-P energy: -75.821
bonds (distance) P-C4' energy: -85.560
flat angles C4'-P-C4' energy: -85.503
flat angles P-C4'-P energy: -64.059
tors. eta vs tors. theta energy: -127.148
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: 2, replica: 3
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1219.388216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.388216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.615136 (E_RNA)
where:
Base-Base interactions energy: -827.621
where: short stacking energy: -337.570
Base-Backbone interact. energy: -1.334
local terms energy: -391.660398
where:
bonds (distance) C4'-P energy: -76.915
bonds (distance) P-C4' energy: -68.826
flat angles C4'-P-C4' energy: -85.897
flat angles P-C4'-P energy: -43.547
tors. eta vs tors. theta energy: -116.476
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: 5
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1163.008123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.008123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.362388 (E_RNA)
where:
Base-Base interactions energy: -765.445
where: short stacking energy: -316.226
Base-Backbone interact. energy: -1.394
local terms energy: -397.523328
where:
bonds (distance) C4'-P energy: -81.863
bonds (distance) P-C4' energy: -65.930
flat angles C4'-P-C4' energy: -80.408
flat angles P-C4'-P energy: -57.955
tors. eta vs tors. theta energy: -111.367
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: 4, replica: 7
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1143.911757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.911757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.189059 (E_RNA)
where:
Base-Base interactions energy: -750.535
where: short stacking energy: -289.217
Base-Backbone interact. energy: -0.505
local terms energy: -394.148748
where:
bonds (distance) C4'-P energy: -69.143
bonds (distance) P-C4' energy: -91.574
flat angles C4'-P-C4' energy: -69.564
flat angles P-C4'-P energy: -56.404
tors. eta vs tors. theta energy: -107.464
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: 5, replica: 2
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1132.954063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.954063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.571968 (E_RNA)
where:
Base-Base interactions energy: -767.721
where: short stacking energy: -309.251
Base-Backbone interact. energy: -1.042
local terms energy: -365.809550
where:
bonds (distance) C4'-P energy: -64.533
bonds (distance) P-C4' energy: -75.591
flat angles C4'-P-C4' energy: -73.962
flat angles P-C4'-P energy: -48.988
tors. eta vs tors. theta energy: -102.736
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -1053.821769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.821769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.689679 (E_RNA)
where:
Base-Base interactions energy: -694.879
where: short stacking energy: -283.707
Base-Backbone interact. energy: 0.678
local terms energy: -362.487987
where:
bonds (distance) C4'-P energy: -74.519
bonds (distance) P-C4' energy: -66.467
flat angles C4'-P-C4' energy: -78.959
flat angles P-C4'-P energy: -54.421
tors. eta vs tors. theta energy: -88.121
Dist. restrs. and SS energy: 2.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -978.719555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.719555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.631279 (E_RNA)
where:
Base-Base interactions energy: -624.681
where: short stacking energy: -265.021
Base-Backbone interact. energy: -0.795
local terms energy: -355.155406
where:
bonds (distance) C4'-P energy: -68.129
bonds (distance) P-C4' energy: -72.669
flat angles C4'-P-C4' energy: -75.567
flat angles P-C4'-P energy: -53.834
tors. eta vs tors. theta energy: -84.956
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: 6
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -851.173574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.173574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.579039 (E_RNA)
where:
Base-Base interactions energy: -546.874
where: short stacking energy: -227.178
Base-Backbone interact. energy: -1.008
local terms energy: -314.696920
where:
bonds (distance) C4'-P energy: -76.364
bonds (distance) P-C4' energy: -69.751
flat angles C4'-P-C4' energy: -66.237
flat angles P-C4'-P energy: -38.605
tors. eta vs tors. theta energy: -63.741
Dist. restrs. and SS energy: 11.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -893.061517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.061517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.293631 (E_RNA)
where:
Base-Base interactions energy: -592.540
where: short stacking energy: -253.874
Base-Backbone interact. energy: 2.034
local terms energy: -310.786971
where:
bonds (distance) C4'-P energy: -61.295
bonds (distance) P-C4' energy: -52.882
flat angles C4'-P-C4' energy: -75.098
flat angles P-C4'-P energy: -46.571
tors. eta vs tors. theta energy: -74.941
Dist. restrs. and SS energy: 8.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -819.673177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.673177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.124375 (E_RNA)
where:
Base-Base interactions energy: -517.743
where: short stacking energy: -215.069
Base-Backbone interact. energy: 0.247
local terms energy: -309.627989
where:
bonds (distance) C4'-P energy: -61.539
bonds (distance) P-C4' energy: -67.618
flat angles C4'-P-C4' energy: -72.376
flat angles P-C4'-P energy: -36.693
tors. eta vs tors. theta energy: -71.403
Dist. restrs. and SS energy: 7.451 (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: 9
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1307.723711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.723711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.342870 (E_RNA)
where:
Base-Base interactions energy: -873.533
where: short stacking energy: -367.704
Base-Backbone interact. energy: 1.541
local terms energy: -436.350231
where:
bonds (distance) C4'-P energy: -67.359
bonds (distance) P-C4' energy: -79.764
flat angles C4'-P-C4' energy: -91.689
flat angles P-C4'-P energy: -72.591
tors. eta vs tors. theta energy: -124.947
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1232.132549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.132549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.812209 (E_RNA)
where:
Base-Base interactions energy: -816.948
where: short stacking energy: -344.539
Base-Backbone interact. energy: -2.984
local terms energy: -413.880128
where:
bonds (distance) C4'-P energy: -74.117
bonds (distance) P-C4' energy: -75.118
flat angles C4'-P-C4' energy: -84.422
flat angles P-C4'-P energy: -64.951
tors. eta vs tors. theta energy: -115.272
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: 3, replica: 5
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1194.510055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.510055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.106985 (E_RNA)
where:
Base-Base interactions energy: -789.440
where: short stacking energy: -313.233
Base-Backbone interact. energy: 4.923
local terms energy: -411.589847
where:
bonds (distance) C4'-P energy: -81.947
bonds (distance) P-C4' energy: -83.218
flat angles C4'-P-C4' energy: -93.796
flat angles P-C4'-P energy: -47.056
tors. eta vs tors. theta energy: -105.572
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: 7
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -1203.601586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.601586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.954179 (E_RNA)
where:
Base-Base interactions energy: -797.963
where: short stacking energy: -329.203
Base-Backbone interact. energy: -0.616
local terms energy: -407.374747
where:
bonds (distance) C4'-P energy: -74.899
bonds (distance) P-C4' energy: -77.937
flat angles C4'-P-C4' energy: -87.425
flat angles P-C4'-P energy: -54.974
tors. eta vs tors. theta energy: -112.139
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1136.769515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.769515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.617638 (E_RNA)
where:
Base-Base interactions energy: -760.753
where: short stacking energy: -315.569
Base-Backbone interact. energy: -3.273
local terms energy: -376.590710
where:
bonds (distance) C4'-P energy: -73.676
bonds (distance) P-C4' energy: -66.425
flat angles C4'-P-C4' energy: -78.434
flat angles P-C4'-P energy: -47.045
tors. eta vs tors. theta energy: -111.012
Dist. restrs. and SS energy: 3.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -1017.747777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.747777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.387213 (E_RNA)
where:
Base-Base interactions energy: -673.326
where: short stacking energy: -274.504
Base-Backbone interact. energy: -0.944
local terms energy: -348.117096
where:
bonds (distance) C4'-P energy: -72.891
bonds (distance) P-C4' energy: -62.615
flat angles C4'-P-C4' energy: -80.424
flat angles P-C4'-P energy: -45.928
tors. eta vs tors. theta energy: -86.259
Dist. restrs. and SS energy: 4.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -998.591217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.591217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.115472 (E_RNA)
where:
Base-Base interactions energy: -652.740
where: short stacking energy: -264.049
Base-Backbone interact. energy: 1.064
local terms energy: -348.438852
where:
bonds (distance) C4'-P energy: -71.783
bonds (distance) P-C4' energy: -71.853
flat angles C4'-P-C4' energy: -76.533
flat angles P-C4'-P energy: -47.771
tors. eta vs tors. theta energy: -80.499
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: 380
Temperature: 1.250000
Total energy: -897.304392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.304392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.344912 (E_RNA)
where:
Base-Base interactions energy: -575.817
where: short stacking energy: -256.715
Base-Backbone interact. energy: -1.226
local terms energy: -323.301608
where:
bonds (distance) C4'-P energy: -62.898
bonds (distance) P-C4' energy: -62.258
flat angles C4'-P-C4' energy: -75.033
flat angles P-C4'-P energy: -45.290
tors. eta vs tors. theta energy: -77.822
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -843.033051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.033051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.575488 (E_RNA)
where:
Base-Base interactions energy: -549.760
where: short stacking energy: -204.127
Base-Backbone interact. energy: -0.884
local terms energy: -299.931412
where:
bonds (distance) C4'-P energy: -60.868
bonds (distance) P-C4' energy: -72.832
flat angles C4'-P-C4' energy: -66.138
flat angles P-C4'-P energy: -36.152
tors. eta vs tors. theta energy: -63.941
Dist. restrs. and SS energy: 7.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -787.240111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.240111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.057111 (E_RNA)
where:
Base-Base interactions energy: -492.538
where: short stacking energy: -201.477
Base-Backbone interact. energy: -1.506
local terms energy: -301.013225
where:
bonds (distance) C4'-P energy: -60.790
bonds (distance) P-C4' energy: -70.896
flat angles C4'-P-C4' energy: -70.268
flat angles P-C4'-P energy: -44.042
tors. eta vs tors. theta energy: -55.018
Dist. restrs. and SS energy: 7.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1308.792436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.792436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.160080 (E_RNA)
where:
Base-Base interactions energy: -879.340
where: short stacking energy: -368.615
Base-Backbone interact. energy: -0.664
local terms energy: -433.155510
where:
bonds (distance) C4'-P energy: -75.637
bonds (distance) P-C4' energy: -86.764
flat angles C4'-P-C4' energy: -88.555
flat angles P-C4'-P energy: -62.714
tors. eta vs tors. theta energy: -119.485
Dist. restrs. and SS energy: 4.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1192.419150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.419150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.865204 (E_RNA)
where:
Base-Base interactions energy: -785.078
where: short stacking energy: -336.419
Base-Backbone interact. energy: 0.486
local terms energy: -409.273653
where:
bonds (distance) C4'-P energy: -76.326
bonds (distance) P-C4' energy: -69.981
flat angles C4'-P-C4' energy: -86.982
flat angles P-C4'-P energy: -66.746
tors. eta vs tors. theta energy: -109.239
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: 3, replica: 3
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1222.378938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.378938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.325370 (E_RNA)
where:
Base-Base interactions energy: -806.051
where: short stacking energy: -322.361
Base-Backbone interact. energy: -2.531
local terms energy: -416.743062
where:
bonds (distance) C4'-P energy: -78.571
bonds (distance) P-C4' energy: -83.846
flat angles C4'-P-C4' energy: -88.779
flat angles P-C4'-P energy: -49.367
tors. eta vs tors. theta energy: -116.180
Dist. restrs. and SS energy: 2.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1141.169300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.169300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.246705 (E_RNA)
where:
Base-Base interactions energy: -747.715
where: short stacking energy: -298.753
Base-Backbone interact. energy: -0.249
local terms energy: -394.282042
where:
bonds (distance) C4'-P energy: -71.371
bonds (distance) P-C4' energy: -81.554
flat angles C4'-P-C4' energy: -80.725
flat angles P-C4'-P energy: -55.424
tors. eta vs tors. theta energy: -105.207
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -1120.584222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.584222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.047501 (E_RNA)
where:
Base-Base interactions energy: -757.084
where: short stacking energy: -315.031
Base-Backbone interact. energy: -1.369
local terms energy: -364.594391
where:
bonds (distance) C4'-P energy: -59.274
bonds (distance) P-C4' energy: -67.429
flat angles C4'-P-C4' energy: -80.454
flat angles P-C4'-P energy: -47.903
tors. eta vs tors. theta energy: -109.534
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -1022.754070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.754070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.222021 (E_RNA)
where:
Base-Base interactions energy: -676.945
where: short stacking energy: -287.493
Base-Backbone interact. energy: 5.333
local terms energy: -357.610136
where:
bonds (distance) C4'-P energy: -61.419
bonds (distance) P-C4' energy: -67.166
flat angles C4'-P-C4' energy: -80.500
flat angles P-C4'-P energy: -53.472
tors. eta vs tors. theta energy: -95.052
Dist. restrs. and SS energy: 6.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -1006.360140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.360140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.476581 (E_RNA)
where:
Base-Base interactions energy: -667.933
where: short stacking energy: -260.290
Base-Backbone interact. energy: 0.552
local terms energy: -340.094986
where:
bonds (distance) C4'-P energy: -58.433
bonds (distance) P-C4' energy: -68.081
flat angles C4'-P-C4' energy: -79.633
flat angles P-C4'-P energy: -47.889
tors. eta vs tors. theta energy: -86.059
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: 8, replica: 6
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -880.201221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.201221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.873158 (E_RNA)
where:
Base-Base interactions energy: -563.309
where: short stacking energy: -215.832
Base-Backbone interact. energy: -1.333
local terms energy: -318.230644
where:
bonds (distance) C4'-P energy: -66.629
bonds (distance) P-C4' energy: -68.525
flat angles C4'-P-C4' energy: -71.860
flat angles P-C4'-P energy: -47.804
tors. eta vs tors. theta energy: -63.412
Dist. restrs. and SS energy: 2.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -864.488712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.488712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.181728 (E_RNA)
where:
Base-Base interactions energy: -554.515
where: short stacking energy: -223.519
Base-Backbone interact. energy: -1.311
local terms energy: -316.355445
where:
bonds (distance) C4'-P energy: -57.810
bonds (distance) P-C4' energy: -70.945
flat angles C4'-P-C4' energy: -79.090
flat angles P-C4'-P energy: -44.904
tors. eta vs tors. theta energy: -63.607
Dist. restrs. and SS energy: 7.693 (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: 10
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -802.172661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.172661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.530954 (E_RNA)
where:
Base-Base interactions energy: -515.089
where: short stacking energy: -215.427
Base-Backbone interact. energy: 1.396
local terms energy: -294.837836
where:
bonds (distance) C4'-P energy: -60.445
bonds (distance) P-C4' energy: -81.045
flat angles C4'-P-C4' energy: -64.092
flat angles P-C4'-P energy: -45.724
tors. eta vs tors. theta energy: -43.532
Dist. restrs. and SS energy: 6.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1322.918647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.918647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.745943 (E_RNA)
where:
Base-Base interactions energy: -887.879
where: short stacking energy: -370.356
Base-Backbone interact. energy: -0.668
local terms energy: -435.198842
where:
bonds (distance) C4'-P energy: -73.575
bonds (distance) P-C4' energy: -82.975
flat angles C4'-P-C4' energy: -93.458
flat angles P-C4'-P energy: -61.319
tors. eta vs tors. theta energy: -123.871
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: 2, replica: 5
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1210.944005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.944005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.014459 (E_RNA)
where:
Base-Base interactions energy: -804.932
where: short stacking energy: -361.899
Base-Backbone interact. energy: -0.249
local terms energy: -406.833814
where:
bonds (distance) C4'-P energy: -64.193
bonds (distance) P-C4' energy: -82.425
flat angles C4'-P-C4' energy: -78.376
flat angles P-C4'-P energy: -66.384
tors. eta vs tors. theta energy: -115.456
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: 3, replica: 3
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1212.542676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.542676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.773641 (E_RNA)
where:
Base-Base interactions energy: -806.008
where: short stacking energy: -351.862
Base-Backbone interact. energy: 1.418
local terms energy: -409.183847
where:
bonds (distance) C4'-P energy: -79.608
bonds (distance) P-C4' energy: -79.429
flat angles C4'-P-C4' energy: -80.898
flat angles P-C4'-P energy: -50.405
tors. eta vs tors. theta energy: -118.844
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: 4, replica: 7
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1096.128078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.128078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.241631 (E_RNA)
where:
Base-Base interactions energy: -725.154
where: short stacking energy: -312.115
Base-Backbone interact. energy: -1.300
local terms energy: -371.787390
where:
bonds (distance) C4'-P energy: -82.600
bonds (distance) P-C4' energy: -67.546
flat angles C4'-P-C4' energy: -76.108
flat angles P-C4'-P energy: -44.719
tors. eta vs tors. theta energy: -100.815
Dist. restrs. and SS energy: 2.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1109.878964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.878964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.452799 (E_RNA)
where:
Base-Base interactions energy: -746.132
where: short stacking energy: -320.186
Base-Backbone interact. energy: 1.767
local terms energy: -369.087420
where:
bonds (distance) C4'-P energy: -66.046
bonds (distance) P-C4' energy: -76.962
flat angles C4'-P-C4' energy: -77.061
flat angles P-C4'-P energy: -45.656
tors. eta vs tors. theta energy: -103.363
Dist. restrs. and SS energy: 3.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -1005.836363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.836363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.465569 (E_RNA)
where:
Base-Base interactions energy: -673.825
where: short stacking energy: -291.118
Base-Backbone interact. energy: 1.186
local terms energy: -337.826443
where:
bonds (distance) C4'-P energy: -67.261
bonds (distance) P-C4' energy: -71.245
flat angles C4'-P-C4' energy: -65.506
flat angles P-C4'-P energy: -47.132
tors. eta vs tors. theta energy: -86.682
Dist. restrs. and SS energy: 4.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -1028.084432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.084432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.553768 (E_RNA)
where:
Base-Base interactions energy: -680.155
where: short stacking energy: -268.048
Base-Backbone interact. energy: 1.094
local terms energy: -350.492515
where:
bonds (distance) C4'-P energy: -48.228
bonds (distance) P-C4' energy: -63.757
flat angles C4'-P-C4' energy: -81.975
flat angles P-C4'-P energy: -59.341
tors. eta vs tors. theta energy: -97.192
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -865.865468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.865468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.253001 (E_RNA)
where:
Base-Base interactions energy: -555.858
where: short stacking energy: -232.509
Base-Backbone interact. energy: -1.079
local terms energy: -312.316055
where:
bonds (distance) C4'-P energy: -75.170
bonds (distance) P-C4' energy: -59.777
flat angles C4'-P-C4' energy: -73.038
flat angles P-C4'-P energy: -38.356
tors. eta vs tors. theta energy: -65.975
Dist. restrs. and SS energy: 3.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -878.677636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.677636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.532058 (E_RNA)
where:
Base-Base interactions energy: -582.937
where: short stacking energy: -242.869
Base-Backbone interact. energy: -0.155
local terms energy: -310.439292
where:
bonds (distance) C4'-P energy: -58.982
bonds (distance) P-C4' energy: -69.277
flat angles C4'-P-C4' energy: -60.019
flat angles P-C4'-P energy: -46.123
tors. eta vs tors. theta energy: -76.038
Dist. restrs. and SS energy: 14.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -805.157965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.157965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.897908 (E_RNA)
where:
Base-Base interactions energy: -513.293
where: short stacking energy: -216.075
Base-Backbone interact. energy: -1.484
local terms energy: -296.121050
where:
bonds (distance) C4'-P energy: -47.817
bonds (distance) P-C4' energy: -71.396
flat angles C4'-P-C4' energy: -74.595
flat angles P-C4'-P energy: -42.050
tors. eta vs tors. theta energy: -60.262
Dist. restrs. and SS energy: 5.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1322.265823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.265823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.896461 (E_RNA)
where:
Base-Base interactions energy: -880.127
where: short stacking energy: -353.857
Base-Backbone interact. energy: 2.513
local terms energy: -447.281951
where:
bonds (distance) C4'-P energy: -78.892
bonds (distance) P-C4' energy: -82.935
flat angles C4'-P-C4' energy: -87.497
flat angles P-C4'-P energy: -70.678
tors. eta vs tors. theta energy: -127.280
Dist. restrs. and SS energy: 2.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1208.127044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.127044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.805918 (E_RNA)
where:
Base-Base interactions energy: -805.965
where: short stacking energy: -351.773
Base-Backbone interact. energy: -0.636
local terms energy: -403.205510
where:
bonds (distance) C4'-P energy: -73.920
bonds (distance) P-C4' energy: -72.873
flat angles C4'-P-C4' energy: -85.841
flat angles P-C4'-P energy: -55.214
tors. eta vs tors. theta energy: -115.358
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1189.083668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.083668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.215330 (E_RNA)
where:
Base-Base interactions energy: -814.148
where: short stacking energy: -323.971
Base-Backbone interact. energy: -2.090
local terms energy: -373.977292
where:
bonds (distance) C4'-P energy: -63.329
bonds (distance) P-C4' energy: -66.903
flat angles C4'-P-C4' energy: -82.966
flat angles P-C4'-P energy: -54.189
tors. eta vs tors. theta energy: -106.591
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -1139.259463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.259463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.881383 (E_RNA)
where:
Base-Base interactions energy: -745.376
where: short stacking energy: -316.362
Base-Backbone interact. energy: -1.523
local terms energy: -393.981984
where:
bonds (distance) C4'-P energy: -71.881
bonds (distance) P-C4' energy: -83.414
flat angles C4'-P-C4' energy: -80.753
flat angles P-C4'-P energy: -51.250
tors. eta vs tors. theta energy: -106.685
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: 5, replica: 7
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -1048.909167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.909167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.677868 (E_RNA)
where:
Base-Base interactions energy: -678.702
where: short stacking energy: -294.125
Base-Backbone interact. energy: 0.854
local terms energy: -371.829085
where:
bonds (distance) C4'-P energy: -67.625
bonds (distance) P-C4' energy: -73.437
flat angles C4'-P-C4' energy: -75.811
flat angles P-C4'-P energy: -63.698
tors. eta vs tors. theta energy: -91.258
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: 8
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -1046.234864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.234864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.493931 (E_RNA)
where:
Base-Base interactions energy: -701.849
where: short stacking energy: -295.076
Base-Backbone interact. energy: 1.547
local terms energy: -347.191167
where:
bonds (distance) C4'-P energy: -58.990
bonds (distance) P-C4' energy: -64.895
flat angles C4'-P-C4' energy: -77.231
flat angles P-C4'-P energy: -50.808
tors. eta vs tors. theta energy: -95.267
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -984.464588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.464588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.152634 (E_RNA)
where:
Base-Base interactions energy: -632.904
where: short stacking energy: -272.044
Base-Backbone interact. energy: -1.296
local terms energy: -356.952027
where:
bonds (distance) C4'-P energy: -82.243
bonds (distance) P-C4' energy: -55.853
flat angles C4'-P-C4' energy: -77.564
flat angles P-C4'-P energy: -47.079
tors. eta vs tors. theta energy: -94.215
Dist. restrs. and SS energy: 6.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -924.073398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.073398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.276460 (E_RNA)
where:
Base-Base interactions energy: -598.303
where: short stacking energy: -243.692
Base-Backbone interact. energy: -0.003
local terms energy: -329.970163
where:
bonds (distance) C4'-P energy: -76.951
bonds (distance) P-C4' energy: -53.138
flat angles C4'-P-C4' energy: -75.774
flat angles P-C4'-P energy: -48.359
tors. eta vs tors. theta energy: -75.749
Dist. restrs. and SS energy: 4.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -848.388181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.388181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.055257 (E_RNA)
where:
Base-Base interactions energy: -550.858
where: short stacking energy: -226.655
Base-Backbone interact. energy: 0.246
local terms energy: -303.442288
where:
bonds (distance) C4'-P energy: -60.765
bonds (distance) P-C4' energy: -60.540
flat angles C4'-P-C4' energy: -62.322
flat angles P-C4'-P energy: -51.383
tors. eta vs tors. theta energy: -68.433
Dist. restrs. and SS energy: 5.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -821.809249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.809249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.557430 (E_RNA)
where:
Base-Base interactions energy: -533.951
where: short stacking energy: -216.599
Base-Backbone interact. energy: -2.232
local terms energy: -289.374250
where:
bonds (distance) C4'-P energy: -57.654
bonds (distance) P-C4' energy: -76.560
flat angles C4'-P-C4' energy: -62.605
flat angles P-C4'-P energy: -39.119
tors. eta vs tors. theta energy: -53.436
Dist. restrs. and SS energy: 3.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1308.719460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.719460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.230043 (E_RNA)
where:
Base-Base interactions energy: -875.354
where: short stacking energy: -346.147
Base-Backbone interact. energy: -2.931
local terms energy: -431.944762
where:
bonds (distance) C4'-P energy: -82.581
bonds (distance) P-C4' energy: -85.714
flat angles C4'-P-C4' energy: -93.604
flat angles P-C4'-P energy: -57.358
tors. eta vs tors. theta energy: -112.687
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: 2, replica: 5
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1215.851821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.851821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.821693 (E_RNA)
where:
Base-Base interactions energy: -802.329
where: short stacking energy: -337.939
Base-Backbone interact. energy: -0.957
local terms energy: -413.535880
where:
bonds (distance) C4'-P energy: -78.740
bonds (distance) P-C4' energy: -71.999
flat angles C4'-P-C4' energy: -82.700
flat angles P-C4'-P energy: -65.900
tors. eta vs tors. theta energy: -114.196
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: 3
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1195.560663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.560663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.310089 (E_RNA)
where:
Base-Base interactions energy: -815.470
where: short stacking energy: -330.604
Base-Backbone interact. energy: -0.816
local terms energy: -381.023464
where:
bonds (distance) C4'-P energy: -69.982
bonds (distance) P-C4' energy: -71.339
flat angles C4'-P-C4' energy: -86.117
flat angles P-C4'-P energy: -49.487
tors. eta vs tors. theta energy: -104.098
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: 4, replica: 2
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -1112.405659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.405659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.280251 (E_RNA)
where:
Base-Base interactions energy: -742.919
where: short stacking energy: -305.829
Base-Backbone interact. energy: -1.250
local terms energy: -369.110759
where:
bonds (distance) C4'-P energy: -79.924
bonds (distance) P-C4' energy: -65.945
flat angles C4'-P-C4' energy: -73.071
flat angles P-C4'-P energy: -61.072
tors. eta vs tors. theta energy: -89.099
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: 5, replica: 7
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1081.527129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.527129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.936112 (E_RNA)
where:
Base-Base interactions energy: -706.292
where: short stacking energy: -303.669
Base-Backbone interact. energy: -2.203
local terms energy: -375.440483
where:
bonds (distance) C4'-P energy: -75.798
bonds (distance) P-C4' energy: -63.194
flat angles C4'-P-C4' energy: -76.184
flat angles P-C4'-P energy: -58.752
tors. eta vs tors. theta energy: -101.513
Dist. restrs. and SS energy: 2.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -1083.716673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.716673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.172346 (E_RNA)
where:
Base-Base interactions energy: -718.885
where: short stacking energy: -306.483
Base-Backbone interact. energy: -0.552
local terms energy: -365.735438
where:
bonds (distance) C4'-P energy: -62.347
bonds (distance) P-C4' energy: -69.886
flat angles C4'-P-C4' energy: -76.563
flat angles P-C4'-P energy: -50.671
tors. eta vs tors. theta energy: -106.269
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: 1
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -941.341945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.341945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.443823 (E_RNA)
where:
Base-Base interactions energy: -616.328
where: short stacking energy: -247.961
Base-Backbone interact. energy: -0.796
local terms energy: -334.319900
where:
bonds (distance) C4'-P energy: -61.250
bonds (distance) P-C4' energy: -66.967
flat angles C4'-P-C4' energy: -74.038
flat angles P-C4'-P energy: -54.580
tors. eta vs tors. theta energy: -77.485
Dist. restrs. and SS energy: 10.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -965.499676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.499676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.531373 (E_RNA)
where:
Base-Base interactions energy: -642.716
where: short stacking energy: -265.760
Base-Backbone interact. energy: -1.399
local terms energy: -327.416807
where:
bonds (distance) C4'-P energy: -58.571
bonds (distance) P-C4' energy: -75.028
flat angles C4'-P-C4' energy: -70.268
flat angles P-C4'-P energy: -41.389
tors. eta vs tors. theta energy: -82.161
Dist. restrs. and SS energy: 6.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -836.887894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.887894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.754159 (E_RNA)
where:
Base-Base interactions energy: -534.007
where: short stacking energy: -212.473
Base-Backbone interact. energy: 1.467
local terms energy: -311.214224
where:
bonds (distance) C4'-P energy: -65.890
bonds (distance) P-C4' energy: -58.713
flat angles C4'-P-C4' energy: -69.199
flat angles P-C4'-P energy: -49.365
tors. eta vs tors. theta energy: -68.047
Dist. restrs. and SS energy: 6.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -762.843718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.843718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.806221 (E_RNA)
where:
Base-Base interactions energy: -495.354
where: short stacking energy: -199.847
Base-Backbone interact. energy: 0.552
local terms energy: -277.003980
where:
bonds (distance) C4'-P energy: -59.017
bonds (distance) P-C4' energy: -56.734
flat angles C4'-P-C4' energy: -60.751
flat angles P-C4'-P energy: -45.767
tors. eta vs tors. theta energy: -54.735
Dist. restrs. and SS energy: 8.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1317.060111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.060111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.242822 (E_RNA)
where:
Base-Base interactions energy: -898.928
where: short stacking energy: -362.901
Base-Backbone interact. energy: -2.008
local terms energy: -417.306145
where:
bonds (distance) C4'-P energy: -80.117
bonds (distance) P-C4' energy: -74.413
flat angles C4'-P-C4' energy: -85.810
flat angles P-C4'-P energy: -55.427
tors. eta vs tors. theta energy: -121.538
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1258.433687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.433687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.694293 (E_RNA)
where:
Base-Base interactions energy: -853.764
where: short stacking energy: -359.740
Base-Backbone interact. energy: 0.966
local terms energy: -408.895943
where:
bonds (distance) C4'-P energy: -76.592
bonds (distance) P-C4' energy: -79.424
flat angles C4'-P-C4' energy: -86.438
flat angles P-C4'-P energy: -49.375
tors. eta vs tors. theta energy: -117.067
Dist. restrs. and SS energy: 3.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1179.076493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.076493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.915620 (E_RNA)
where:
Base-Base interactions energy: -794.027
where: short stacking energy: -322.796
Base-Backbone interact. energy: 0.133
local terms energy: -386.021534
where:
bonds (distance) C4'-P energy: -67.607
bonds (distance) P-C4' energy: -70.368
flat angles C4'-P-C4' energy: -92.357
flat angles P-C4'-P energy: -49.139
tors. eta vs tors. theta energy: -106.551
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: 2
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1168.321361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.321361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.595336 (E_RNA)
where:
Base-Base interactions energy: -765.977
where: short stacking energy: -321.792
Base-Backbone interact. energy: -2.379
local terms energy: -403.238669
where:
bonds (distance) C4'-P energy: -68.100
bonds (distance) P-C4' energy: -77.479
flat angles C4'-P-C4' energy: -85.519
flat angles P-C4'-P energy: -57.737
tors. eta vs tors. theta energy: -114.404
Dist. restrs. and SS energy: 3.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -1070.517600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.517600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.811501 (E_RNA)
where:
Base-Base interactions energy: -691.670
where: short stacking energy: -296.935
Base-Backbone interact. energy: -2.301
local terms energy: -380.840490
where:
bonds (distance) C4'-P energy: -59.302
bonds (distance) P-C4' energy: -75.712
flat angles C4'-P-C4' energy: -81.247
flat angles P-C4'-P energy: -54.206
tors. eta vs tors. theta energy: -110.374
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: 6, replica: 8
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -1074.220795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.220795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.103712 (E_RNA)
where:
Base-Base interactions energy: -715.789
where: short stacking energy: -291.743
Base-Backbone interact. energy: -1.396
local terms energy: -357.919363
where:
bonds (distance) C4'-P energy: -57.980
bonds (distance) P-C4' energy: -74.298
flat angles C4'-P-C4' energy: -77.258
flat angles P-C4'-P energy: -49.998
tors. eta vs tors. theta energy: -98.385
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -927.421724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.421724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.257204 (E_RNA)
where:
Base-Base interactions energy: -618.584
where: short stacking energy: -241.233
Base-Backbone interact. energy: 0.445
local terms energy: -311.118292
where:
bonds (distance) C4'-P energy: -71.277
bonds (distance) P-C4' energy: -65.437
flat angles C4'-P-C4' energy: -69.332
flat angles P-C4'-P energy: -34.476
tors. eta vs tors. theta energy: -70.597
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: 8, replica: 4
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -938.608617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.608617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.603215 (E_RNA)
where:
Base-Base interactions energy: -612.344
where: short stacking energy: -239.278
Base-Backbone interact. energy: -0.359
local terms energy: -330.900132
where:
bonds (distance) C4'-P energy: -73.362
bonds (distance) P-C4' energy: -67.935
flat angles C4'-P-C4' energy: -70.803
flat angles P-C4'-P energy: -37.155
tors. eta vs tors. theta energy: -81.645
Dist. restrs. and SS energy: 4.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -904.632198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.632198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.939794 (E_RNA)
where:
Base-Base interactions energy: -609.587
where: short stacking energy: -233.071
Base-Backbone interact. energy: -0.825
local terms energy: -295.527535
where:
bonds (distance) C4'-P energy: -54.024
bonds (distance) P-C4' energy: -63.123
flat angles C4'-P-C4' energy: -69.473
flat angles P-C4'-P energy: -44.493
tors. eta vs tors. theta energy: -64.414
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -812.064138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.064138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.230726 (E_RNA)
where:
Base-Base interactions energy: -528.632
where: short stacking energy: -207.877
Base-Backbone interact. energy: -0.454
local terms energy: -287.145017
where:
bonds (distance) C4'-P energy: -58.142
bonds (distance) P-C4' energy: -62.087
flat angles C4'-P-C4' energy: -65.279
flat angles P-C4'-P energy: -37.407
tors. eta vs tors. theta energy: -64.230
Dist. restrs. and SS energy: 4.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1326.755805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.755805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.995471 (E_RNA)
where:
Base-Base interactions energy: -900.367
where: short stacking energy: -381.179
Base-Backbone interact. energy: -2.010
local terms energy: -426.618433
where:
bonds (distance) C4'-P energy: -77.491
bonds (distance) P-C4' energy: -80.985
flat angles C4'-P-C4' energy: -90.272
flat angles P-C4'-P energy: -54.825
tors. eta vs tors. theta energy: -123.045
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1267.790799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.790799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.650783 (E_RNA)
where:
Base-Base interactions energy: -852.943
where: short stacking energy: -345.847
Base-Backbone interact. energy: -4.707
local terms energy: -411.000533
where:
bonds (distance) C4'-P energy: -68.242
bonds (distance) P-C4' energy: -74.660
flat angles C4'-P-C4' energy: -90.889
flat angles P-C4'-P energy: -60.555
tors. eta vs tors. theta energy: -116.655
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: 3, replica: 2
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1193.806094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.806094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.196774 (E_RNA)
where:
Base-Base interactions energy: -800.616
where: short stacking energy: -349.840
Base-Backbone interact. energy: -0.716
local terms energy: -396.864737
where:
bonds (distance) C4'-P energy: -66.368
bonds (distance) P-C4' energy: -84.125
flat angles C4'-P-C4' energy: -88.736
flat angles P-C4'-P energy: -43.406
tors. eta vs tors. theta energy: -114.230
Dist. restrs. and SS energy: 4.391 (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: 5
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -1141.185579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.185579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.018164 (E_RNA)
where:
Base-Base interactions energy: -770.388
where: short stacking energy: -328.399
Base-Backbone interact. energy: -0.039
local terms energy: -372.591424
where:
bonds (distance) C4'-P energy: -77.628
bonds (distance) P-C4' energy: -71.726
flat angles C4'-P-C4' energy: -70.951
flat angles P-C4'-P energy: -52.768
tors. eta vs tors. theta energy: -99.518
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -1099.356776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.356776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.171564 (E_RNA)
where:
Base-Base interactions energy: -718.878
where: short stacking energy: -298.806
Base-Backbone interact. energy: -0.149
local terms energy: -382.144070
where:
bonds (distance) C4'-P energy: -73.741
bonds (distance) P-C4' energy: -65.317
flat angles C4'-P-C4' energy: -79.313
flat angles P-C4'-P energy: -57.503
tors. eta vs tors. theta energy: -106.269
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: 6, replica: 7
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -1029.992154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.992154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.488465 (E_RNA)
where:
Base-Base interactions energy: -686.759
where: short stacking energy: -275.198
Base-Backbone interact. energy: -0.922
local terms energy: -344.807807
where:
bonds (distance) C4'-P energy: -59.393
bonds (distance) P-C4' energy: -58.467
flat angles C4'-P-C4' energy: -79.217
flat angles P-C4'-P energy: -56.080
tors. eta vs tors. theta energy: -91.649
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -931.177306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.177306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.099151 (E_RNA)
where:
Base-Base interactions energy: -612.867
where: short stacking energy: -260.654
Base-Backbone interact. energy: -0.306
local terms energy: -324.925622
where:
bonds (distance) C4'-P energy: -56.986
bonds (distance) P-C4' energy: -64.186
flat angles C4'-P-C4' energy: -82.852
flat angles P-C4'-P energy: -41.364
tors. eta vs tors. theta energy: -79.537
Dist. restrs. and SS energy: 6.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -929.495105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.495105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.534662 (E_RNA)
where:
Base-Base interactions energy: -635.565
where: short stacking energy: -254.031
Base-Backbone interact. energy: -0.821
local terms energy: -299.148370
where:
bonds (distance) C4'-P energy: -46.960
bonds (distance) P-C4' energy: -68.509
flat angles C4'-P-C4' energy: -71.945
flat angles P-C4'-P energy: -39.610
tors. eta vs tors. theta energy: -72.124
Dist. restrs. and SS energy: 6.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -868.243115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.243115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.933592 (E_RNA)
where:
Base-Base interactions energy: -566.327
where: short stacking energy: -234.319
Base-Backbone interact. energy: 3.855
local terms energy: -313.461696
where:
bonds (distance) C4'-P energy: -55.267
bonds (distance) P-C4' energy: -69.376
flat angles C4'-P-C4' energy: -69.907
flat angles P-C4'-P energy: -45.371
tors. eta vs tors. theta energy: -73.540
Dist. restrs. and SS energy: 7.690 (S_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: 386
Temperature: 1.350000
Total energy: -802.900966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.900966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.523320 (E_RNA)
where:
Base-Base interactions energy: -546.743
where: short stacking energy: -233.069
Base-Backbone interact. energy: -1.177
local terms energy: -261.602799
where:
bonds (distance) C4'-P energy: -29.884
bonds (distance) P-C4' energy: -58.224
flat angles C4'-P-C4' energy: -66.315
flat angles P-C4'-P energy: -30.694
tors. eta vs tors. theta energy: -76.485
Dist. restrs. and SS energy: 6.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1305.114792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.114792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.270589 (E_RNA)
where:
Base-Base interactions energy: -891.436
where: short stacking energy: -367.782
Base-Backbone interact. energy: -0.167
local terms energy: -414.668319
where:
bonds (distance) C4'-P energy: -62.211
bonds (distance) P-C4' energy: -76.392
flat angles C4'-P-C4' energy: -87.250
flat angles P-C4'-P energy: -63.004
tors. eta vs tors. theta energy: -125.811
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: 2, replica: 3
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1282.344530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.344530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.255514 (E_RNA)
where:
Base-Base interactions energy: -869.861
where: short stacking energy: -344.976
Base-Backbone interact. energy: -1.324
local terms energy: -413.069873
where:
bonds (distance) C4'-P energy: -71.135
bonds (distance) P-C4' energy: -79.511
flat angles C4'-P-C4' energy: -87.943
flat angles P-C4'-P energy: -63.635
tors. eta vs tors. theta energy: -110.845
Dist. restrs. and SS energy: 1.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1218.270141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.270141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.018074 (E_RNA)
where:
Base-Base interactions energy: -815.555
where: short stacking energy: -357.939
Base-Backbone interact. energy: -1.000
local terms energy: -402.462750
where:
bonds (distance) C4'-P energy: -75.327
bonds (distance) P-C4' energy: -77.330
flat angles C4'-P-C4' energy: -87.305
flat angles P-C4'-P energy: -40.937
tors. eta vs tors. theta energy: -121.564
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1150.511830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.511830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.301822 (E_RNA)
where:
Base-Base interactions energy: -764.339
where: short stacking energy: -318.250
Base-Backbone interact. energy: 0.879
local terms energy: -388.841792
where:
bonds (distance) C4'-P energy: -68.487
bonds (distance) P-C4' energy: -76.807
flat angles C4'-P-C4' energy: -78.899
flat angles P-C4'-P energy: -57.640
tors. eta vs tors. theta energy: -107.009
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -1117.301289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.301289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.003042 (E_RNA)
where:
Base-Base interactions energy: -728.529
where: short stacking energy: -315.909
Base-Backbone interact. energy: -0.570
local terms energy: -389.903902
where:
bonds (distance) C4'-P energy: -77.285
bonds (distance) P-C4' energy: -75.647
flat angles C4'-P-C4' energy: -82.500
flat angles P-C4'-P energy: -48.408
tors. eta vs tors. theta energy: -106.063
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -1002.107846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.107846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.555434 (E_RNA)
where:
Base-Base interactions energy: -644.091
where: short stacking energy: -270.700
Base-Backbone interact. energy: -0.541
local terms energy: -358.923602
where:
bonds (distance) C4'-P energy: -69.620
bonds (distance) P-C4' energy: -76.084
flat angles C4'-P-C4' energy: -76.732
flat angles P-C4'-P energy: -54.902
tors. eta vs tors. theta energy: -81.586
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -970.804783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.804783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.849943 (E_RNA)
where:
Base-Base interactions energy: -644.887
where: short stacking energy: -260.028
Base-Backbone interact. energy: -1.027
local terms energy: -331.935840
where:
bonds (distance) C4'-P energy: -78.748
bonds (distance) P-C4' energy: -46.807
flat angles C4'-P-C4' energy: -72.794
flat angles P-C4'-P energy: -48.077
tors. eta vs tors. theta energy: -85.510
Dist. restrs. and SS energy: 7.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -883.851800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.851800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.840331 (E_RNA)
where:
Base-Base interactions energy: -566.406
where: short stacking energy: -217.510
Base-Backbone interact. energy: -0.376
local terms energy: -326.058379
where:
bonds (distance) C4'-P energy: -61.261
bonds (distance) P-C4' energy: -67.064
flat angles C4'-P-C4' energy: -79.700
flat angles P-C4'-P energy: -41.882
tors. eta vs tors. theta energy: -76.151
Dist. restrs. and SS energy: 8.989 (S_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: 387
Temperature: 1.300000
Total energy: -900.566716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.566716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.361605 (E_RNA)
where:
Base-Base interactions energy: -597.668
where: short stacking energy: -241.388
Base-Backbone interact. energy: 2.989
local terms energy: -308.683110
where:
bonds (distance) C4'-P energy: -64.750
bonds (distance) P-C4' energy: -62.652
flat angles C4'-P-C4' energy: -75.153
flat angles P-C4'-P energy: -41.234
tors. eta vs tors. theta energy: -64.894
Dist. restrs. and SS energy: 2.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -803.388743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.388743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.869999 (E_RNA)
where:
Base-Base interactions energy: -523.267
where: short stacking energy: -212.042
Base-Backbone interact. energy: 0.420
local terms energy: -287.022583
where:
bonds (distance) C4'-P energy: -65.648
bonds (distance) P-C4' energy: -46.606
flat angles C4'-P-C4' energy: -66.562
flat angles P-C4'-P energy: -43.779
tors. eta vs tors. theta energy: -64.428
Dist. restrs. and SS energy: 6.481 (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: 9
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1313.929765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.929765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.544249 (E_RNA)
where:
Base-Base interactions energy: -876.962
where: short stacking energy: -359.309
Base-Backbone interact. energy: 0.055
local terms energy: -438.637955
where:
bonds (distance) C4'-P energy: -78.044
bonds (distance) P-C4' energy: -78.324
flat angles C4'-P-C4' energy: -88.688
flat angles P-C4'-P energy: -69.162
tors. eta vs tors. theta energy: -124.419
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1257.797411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.797411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.989283 (E_RNA)
where:
Base-Base interactions energy: -830.943
where: short stacking energy: -351.328
Base-Backbone interact. energy: -2.489
local terms energy: -425.556990
where:
bonds (distance) C4'-P energy: -86.537
bonds (distance) P-C4' energy: -74.649
flat angles C4'-P-C4' energy: -83.450
flat angles P-C4'-P energy: -63.023
tors. eta vs tors. theta energy: -117.898
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: 3, replica: 2
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1232.911110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.911110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.359196 (E_RNA)
where:
Base-Base interactions energy: -813.285
where: short stacking energy: -334.425
Base-Backbone interact. energy: -1.750
local terms energy: -420.324590
where:
bonds (distance) C4'-P energy: -75.592
bonds (distance) P-C4' energy: -80.401
flat angles C4'-P-C4' energy: -83.046
flat angles P-C4'-P energy: -64.964
tors. eta vs tors. theta energy: -116.322
Dist. restrs. and SS energy: 2.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1139.062080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.062080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.262118 (E_RNA)
where:
Base-Base interactions energy: -756.511
where: short stacking energy: -303.940
Base-Backbone interact. energy: -0.454
local terms energy: -388.297350
where:
bonds (distance) C4'-P energy: -73.963
bonds (distance) P-C4' energy: -84.980
flat angles C4'-P-C4' energy: -80.060
flat angles P-C4'-P energy: -45.125
tors. eta vs tors. theta energy: -104.169
Dist. restrs. and SS energy: 6.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -1127.495047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.495047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.565121 (E_RNA)
where:
Base-Base interactions energy: -762.440
where: short stacking energy: -329.075
Base-Backbone interact. energy: 0.603
local terms energy: -367.728063
where:
bonds (distance) C4'-P energy: -61.434
bonds (distance) P-C4' energy: -68.494
flat angles C4'-P-C4' energy: -72.672
flat angles P-C4'-P energy: -50.547
tors. eta vs tors. theta energy: -114.581
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: 6, replica: 7
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -1034.769191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.769191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.659416 (E_RNA)
where:
Base-Base interactions energy: -679.892
where: short stacking energy: -280.836
Base-Backbone interact. energy: -0.849
local terms energy: -354.918285
where:
bonds (distance) C4'-P energy: -61.925
bonds (distance) P-C4' energy: -74.457
flat angles C4'-P-C4' energy: -78.113
flat angles P-C4'-P energy: -41.823
tors. eta vs tors. theta energy: -98.601
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: 4
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -910.475205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.475205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.488050 (E_RNA)
where:
Base-Base interactions energy: -581.828
where: short stacking energy: -236.235
Base-Backbone interact. energy: -2.731
local terms energy: -330.928471
where:
bonds (distance) C4'-P energy: -73.077
bonds (distance) P-C4' energy: -57.808
flat angles C4'-P-C4' energy: -76.253
flat angles P-C4'-P energy: -44.803
tors. eta vs tors. theta energy: -78.988
Dist. restrs. and SS energy: 5.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -893.191306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.191306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.279504 (E_RNA)
where:
Base-Base interactions energy: -560.781
where: short stacking energy: -221.331
Base-Backbone interact. energy: 0.618
local terms energy: -338.116965
where:
bonds (distance) C4'-P energy: -68.604
bonds (distance) P-C4' energy: -67.579
flat angles C4'-P-C4' energy: -69.300
flat angles P-C4'-P energy: -57.442
tors. eta vs tors. theta energy: -75.191
Dist. restrs. and SS energy: 5.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -813.682276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.682276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.405910 (E_RNA)
where:
Base-Base interactions energy: -543.902
where: short stacking energy: -209.575
Base-Backbone interact. energy: 1.203
local terms energy: -275.706550
where:
bonds (distance) C4'-P energy: -63.783
bonds (distance) P-C4' energy: -61.489
flat angles C4'-P-C4' energy: -63.412
flat angles P-C4'-P energy: -33.775
tors. eta vs tors. theta energy: -53.248
Dist. restrs. and SS energy: 4.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -863.998951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.998951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.569579 (E_RNA)
where:
Base-Base interactions energy: -548.045
where: short stacking energy: -238.896
Base-Backbone interact. energy: -0.990
local terms energy: -316.535120
where:
bonds (distance) C4'-P energy: -58.555
bonds (distance) P-C4' energy: -66.140
flat angles C4'-P-C4' energy: -74.680
flat angles P-C4'-P energy: -48.326
tors. eta vs tors. theta energy: -68.835
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1303.096417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.096417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.863561 (E_RNA)
where:
Base-Base interactions energy: -866.572
where: short stacking energy: -348.764
Base-Backbone interact. energy: -2.104
local terms energy: -437.187713
where:
bonds (distance) C4'-P energy: -81.561
bonds (distance) P-C4' energy: -68.510
flat angles C4'-P-C4' energy: -85.726
flat angles P-C4'-P energy: -72.601
tors. eta vs tors. theta energy: -128.789
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1227.935338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.935338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.220606 (E_RNA)
where:
Base-Base interactions energy: -809.364
where: short stacking energy: -352.025
Base-Backbone interact. energy: -3.289
local terms energy: -416.568319
where:
bonds (distance) C4'-P energy: -77.241
bonds (distance) P-C4' energy: -85.828
flat angles C4'-P-C4' energy: -80.044
flat angles P-C4'-P energy: -54.331
tors. eta vs tors. theta energy: -119.124
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: 3, replica: 3
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -1197.980548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.980548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.626973 (E_RNA)
where:
Base-Base interactions energy: -795.291
where: short stacking energy: -315.739
Base-Backbone interact. energy: -2.522
local terms energy: -401.813435
where:
bonds (distance) C4'-P energy: -80.880
bonds (distance) P-C4' energy: -67.736
flat angles C4'-P-C4' energy: -80.983
flat angles P-C4'-P energy: -58.359
tors. eta vs tors. theta energy: -113.857
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1137.330384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.330384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.055228 (E_RNA)
where:
Base-Base interactions energy: -751.327
where: short stacking energy: -312.623
Base-Backbone interact. energy: -0.265
local terms energy: -387.463152
where:
bonds (distance) C4'-P energy: -67.473
bonds (distance) P-C4' energy: -77.792
flat angles C4'-P-C4' energy: -81.221
flat angles P-C4'-P energy: -52.660
tors. eta vs tors. theta energy: -108.317
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -1091.147223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.147223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.915267 (E_RNA)
where:
Base-Base interactions energy: -708.561
where: short stacking energy: -299.818
Base-Backbone interact. energy: -1.512
local terms energy: -388.842416
where:
bonds (distance) C4'-P energy: -79.942
bonds (distance) P-C4' energy: -63.027
flat angles C4'-P-C4' energy: -78.925
flat angles P-C4'-P energy: -58.327
tors. eta vs tors. theta energy: -108.622
Dist. restrs. and SS energy: 7.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -1033.670423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.670423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.525889 (E_RNA)
where:
Base-Base interactions energy: -658.717
where: short stacking energy: -282.915
Base-Backbone interact. energy: 0.637
local terms energy: -377.445882
where:
bonds (distance) C4'-P energy: -65.279
bonds (distance) P-C4' energy: -77.185
flat angles C4'-P-C4' energy: -80.173
flat angles P-C4'-P energy: -61.192
tors. eta vs tors. theta energy: -93.617
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -915.525319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.525319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.720554 (E_RNA)
where:
Base-Base interactions energy: -584.180
where: short stacking energy: -244.662
Base-Backbone interact. energy: 0.928
local terms energy: -339.468041
where:
bonds (distance) C4'-P energy: -61.468
bonds (distance) P-C4' energy: -77.971
flat angles C4'-P-C4' energy: -78.191
flat angles P-C4'-P energy: -48.735
tors. eta vs tors. theta energy: -73.102
Dist. restrs. and SS energy: 7.195 (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: 1
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -936.272539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.272539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.424260 (E_RNA)
where:
Base-Base interactions energy: -614.331
where: short stacking energy: -263.428
Base-Backbone interact. energy: -0.748
local terms energy: -328.345182
where:
bonds (distance) C4'-P energy: -66.955
bonds (distance) P-C4' energy: -70.046
flat angles C4'-P-C4' energy: -67.678
flat angles P-C4'-P energy: -42.302
tors. eta vs tors. theta energy: -81.364
Dist. restrs. and SS energy: 7.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -808.095917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.095917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.895541 (E_RNA)
where:
Base-Base interactions energy: -509.224
where: short stacking energy: -212.703
Base-Backbone interact. energy: 0.597
local terms energy: -305.268330
where:
bonds (distance) C4'-P energy: -74.197
bonds (distance) P-C4' energy: -62.207
flat angles C4'-P-C4' energy: -71.467
flat angles P-C4'-P energy: -44.830
tors. eta vs tors. theta energy: -52.566
Dist. restrs. and SS energy: 5.800 (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: 6
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -863.263026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.263026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.295266 (E_RNA)
where:
Base-Base interactions energy: -576.214
where: short stacking energy: -246.677
Base-Backbone interact. energy: 0.601
local terms energy: -294.682567
where:
bonds (distance) C4'-P energy: -67.769
bonds (distance) P-C4' energy: -55.864
flat angles C4'-P-C4' energy: -63.928
flat angles P-C4'-P energy: -34.108
tors. eta vs tors. theta energy: -73.013
Dist. restrs. and SS energy: 7.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1290.113954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.113954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.625336 (E_RNA)
where:
Base-Base interactions energy: -878.589
where: short stacking energy: -360.816
Base-Backbone interact. energy: 1.384
local terms energy: -414.420635
where:
bonds (distance) C4'-P energy: -64.274
bonds (distance) P-C4' energy: -77.752
flat angles C4'-P-C4' energy: -91.427
flat angles P-C4'-P energy: -60.141
tors. eta vs tors. theta energy: -120.827
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: 2, replica: 2
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1233.826430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.826430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.268940 (E_RNA)
where:
Base-Base interactions energy: -833.204
where: short stacking energy: -366.978
Base-Backbone interact. energy: -1.202
local terms energy: -400.862370
where:
bonds (distance) C4'-P energy: -57.838
bonds (distance) P-C4' energy: -86.064
flat angles C4'-P-C4' energy: -84.380
flat angles P-C4'-P energy: -53.584
tors. eta vs tors. theta energy: -118.995
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: 3, replica: 3
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1183.757605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.757605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.308426 (E_RNA)
where:
Base-Base interactions energy: -800.034
where: short stacking energy: -334.587
Base-Backbone interact. energy: -2.476
local terms energy: -382.797796
where:
bonds (distance) C4'-P energy: -59.497
bonds (distance) P-C4' energy: -71.879
flat angles C4'-P-C4' energy: -81.665
flat angles P-C4'-P energy: -63.656
tors. eta vs tors. theta energy: -106.101
Dist. restrs. and SS energy: 1.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1177.355391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.355391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.308614 (E_RNA)
where:
Base-Base interactions energy: -780.481
where: short stacking energy: -343.018
Base-Backbone interact. energy: -0.094
local terms energy: -398.733401
where:
bonds (distance) C4'-P energy: -71.903
bonds (distance) P-C4' energy: -70.046
flat angles C4'-P-C4' energy: -83.650
flat angles P-C4'-P energy: -56.180
tors. eta vs tors. theta energy: -116.954
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -1119.190184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.190184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.093672 (E_RNA)
where:
Base-Base interactions energy: -738.815
where: short stacking energy: -308.261
Base-Backbone interact. energy: -0.457
local terms energy: -381.821441
where:
bonds (distance) C4'-P energy: -68.539
bonds (distance) P-C4' energy: -78.056
flat angles C4'-P-C4' energy: -81.136
flat angles P-C4'-P energy: -47.729
tors. eta vs tors. theta energy: -106.360
Dist. restrs. and SS energy: 1.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -1034.039121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.039121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.089867 (E_RNA)
where:
Base-Base interactions energy: -653.630
where: short stacking energy: -285.037
Base-Backbone interact. energy: -1.220
local terms energy: -381.240657
where:
bonds (distance) C4'-P energy: -62.580
bonds (distance) P-C4' energy: -70.403
flat angles C4'-P-C4' energy: -82.495
flat angles P-C4'-P energy: -61.079
tors. eta vs tors. theta energy: -104.683
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -933.737762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.737762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.140907 (E_RNA)
where:
Base-Base interactions energy: -615.039
where: short stacking energy: -262.571
Base-Backbone interact. energy: 6.815
local terms energy: -328.916991
where:
bonds (distance) C4'-P energy: -73.891
bonds (distance) P-C4' energy: -60.352
flat angles C4'-P-C4' energy: -71.181
flat angles P-C4'-P energy: -48.868
tors. eta vs tors. theta energy: -74.624
Dist. restrs. and SS energy: 3.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -908.641558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.641558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.254278 (E_RNA)
where:
Base-Base interactions energy: -610.639
where: short stacking energy: -261.396
Base-Backbone interact. energy: -0.690
local terms energy: -305.924442
where:
bonds (distance) C4'-P energy: -62.877
bonds (distance) P-C4' energy: -49.984
flat angles C4'-P-C4' energy: -71.639
flat angles P-C4'-P energy: -43.656
tors. eta vs tors. theta energy: -77.769
Dist. restrs. and SS energy: 8.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -872.116282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.116282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.952662 (E_RNA)
where:
Base-Base interactions energy: -565.993
where: short stacking energy: -229.432
Base-Backbone interact. energy: 1.573
local terms energy: -321.532564
where:
bonds (distance) C4'-P energy: -67.003
bonds (distance) P-C4' energy: -60.210
flat angles C4'-P-C4' energy: -71.070
flat angles P-C4'-P energy: -47.802
tors. eta vs tors. theta energy: -75.447
Dist. restrs. and SS energy: 13.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -827.791492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.791492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.642273 (E_RNA)
where:
Base-Base interactions energy: -530.913
where: short stacking energy: -231.196
Base-Backbone interact. energy: -0.800
local terms energy: -299.928421
where:
bonds (distance) C4'-P energy: -53.012
bonds (distance) P-C4' energy: -77.642
flat angles C4'-P-C4' energy: -66.559
flat angles P-C4'-P energy: -37.490
tors. eta vs tors. theta energy: -65.224
Dist. restrs. and SS energy: 3.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1309.862006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.862006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.519133 (E_RNA)
where:
Base-Base interactions energy: -877.024
where: short stacking energy: -366.754
Base-Backbone interact. energy: -0.982
local terms energy: -433.513144
where:
bonds (distance) C4'-P energy: -77.768
bonds (distance) P-C4' energy: -80.098
flat angles C4'-P-C4' energy: -91.311
flat angles P-C4'-P energy: -62.417
tors. eta vs tors. theta energy: -121.919
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1231.423016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.423016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.129926 (E_RNA)
where:
Base-Base interactions energy: -838.877
where: short stacking energy: -325.550
Base-Backbone interact. energy: -2.862
local terms energy: -390.390296
where:
bonds (distance) C4'-P energy: -80.004
bonds (distance) P-C4' energy: -64.659
flat angles C4'-P-C4' energy: -87.559
flat angles P-C4'-P energy: -52.455
tors. eta vs tors. theta energy: -105.714
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: 2
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1201.181196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.181196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.360828 (E_RNA)
where:
Base-Base interactions energy: -797.707
where: short stacking energy: -345.907
Base-Backbone interact. energy: -0.187
local terms energy: -406.466903
where:
bonds (distance) C4'-P energy: -84.292
bonds (distance) P-C4' energy: -64.590
flat angles C4'-P-C4' energy: -86.390
flat angles P-C4'-P energy: -54.616
tors. eta vs tors. theta energy: -116.578
Dist. restrs. and SS energy: 3.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1165.847884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.847884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.061264 (E_RNA)
where:
Base-Base interactions energy: -770.655
where: short stacking energy: -339.476
Base-Backbone interact. energy: -0.506
local terms energy: -395.900314
where:
bonds (distance) C4'-P energy: -77.934
bonds (distance) P-C4' energy: -74.112
flat angles C4'-P-C4' energy: -86.373
flat angles P-C4'-P energy: -52.231
tors. eta vs tors. theta energy: -105.251
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: 5, replica: 8
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -1080.304998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.304998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.240280 (E_RNA)
where:
Base-Base interactions energy: -687.977
where: short stacking energy: -303.333
Base-Backbone interact. energy: -0.722
local terms energy: -396.541212
where:
bonds (distance) C4'-P energy: -72.235
bonds (distance) P-C4' energy: -77.895
flat angles C4'-P-C4' energy: -73.392
flat angles P-C4'-P energy: -63.131
tors. eta vs tors. theta energy: -109.887
Dist. restrs. and SS energy: 4.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -1030.401376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.401376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.823844 (E_RNA)
where:
Base-Base interactions energy: -675.096
where: short stacking energy: -277.781
Base-Backbone interact. energy: -0.774
local terms energy: -357.953481
where:
bonds (distance) C4'-P energy: -63.286
bonds (distance) P-C4' energy: -76.130
flat angles C4'-P-C4' energy: -83.229
flat angles P-C4'-P energy: -45.838
tors. eta vs tors. theta energy: -89.472
Dist. restrs. and SS energy: 3.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -929.519187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.519187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.323957 (E_RNA)
where:
Base-Base interactions energy: -605.111
where: short stacking energy: -246.438
Base-Backbone interact. energy: 2.716
local terms energy: -328.929213
where:
bonds (distance) C4'-P energy: -59.116
bonds (distance) P-C4' energy: -71.968
flat angles C4'-P-C4' energy: -73.039
flat angles P-C4'-P energy: -51.845
tors. eta vs tors. theta energy: -72.962
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -926.001103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.001103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.475518 (E_RNA)
where:
Base-Base interactions energy: -612.897
where: short stacking energy: -263.830
Base-Backbone interact. energy: 0.073
local terms energy: -327.652190
where:
bonds (distance) C4'-P energy: -64.451
bonds (distance) P-C4' energy: -72.628
flat angles C4'-P-C4' energy: -72.415
flat angles P-C4'-P energy: -34.586
tors. eta vs tors. theta energy: -83.572
Dist. restrs. and SS energy: 14.474 (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: 6
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -859.224190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.224190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.070602 (E_RNA)
where:
Base-Base interactions energy: -529.014
where: short stacking energy: -212.252
Base-Backbone interact. energy: 0.553
local terms energy: -332.610068
where:
bonds (distance) C4'-P energy: -62.571
bonds (distance) P-C4' energy: -62.989
flat angles C4'-P-C4' energy: -77.152
flat angles P-C4'-P energy: -49.860
tors. eta vs tors. theta energy: -80.038
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: 10, replica: 10
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -821.861133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.861133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.054068 (E_RNA)
where:
Base-Base interactions energy: -527.242
where: short stacking energy: -208.273
Base-Backbone interact. energy: -0.831
local terms energy: -302.981238
where:
bonds (distance) C4'-P energy: -60.435
bonds (distance) P-C4' energy: -60.101
flat angles C4'-P-C4' energy: -72.699
flat angles P-C4'-P energy: -41.565
tors. eta vs tors. theta energy: -68.181
Dist. restrs. and SS energy: 9.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1334.597258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.597258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.522822 (E_RNA)
where:
Base-Base interactions energy: -911.242
where: short stacking energy: -355.484
Base-Backbone interact. energy: 1.223
local terms energy: -425.503063
where:
bonds (distance) C4'-P energy: -76.859
bonds (distance) P-C4' energy: -76.378
flat angles C4'-P-C4' energy: -79.377
flat angles P-C4'-P energy: -67.941
tors. eta vs tors. theta energy: -124.949
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: 2, replica: 3
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1258.307686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.307686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.239783 (E_RNA)
where:
Base-Base interactions energy: -824.412
where: short stacking energy: -351.812
Base-Backbone interact. energy: -0.613
local terms energy: -434.215607
where:
bonds (distance) C4'-P energy: -88.647
bonds (distance) P-C4' energy: -77.242
flat angles C4'-P-C4' energy: -93.717
flat angles P-C4'-P energy: -53.391
tors. eta vs tors. theta energy: -121.217
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: 3, replica: 5
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1210.747126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.747126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.880717 (E_RNA)
where:
Base-Base interactions energy: -813.011
where: short stacking energy: -354.781
Base-Backbone interact. energy: -0.317
local terms energy: -398.552919
where:
bonds (distance) C4'-P energy: -73.898
bonds (distance) P-C4' energy: -72.105
flat angles C4'-P-C4' energy: -78.004
flat angles P-C4'-P energy: -52.952
tors. eta vs tors. theta energy: -121.593
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -1179.995460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.995460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.207518 (E_RNA)
where:
Base-Base interactions energy: -802.872
where: short stacking energy: -338.622
Base-Backbone interact. energy: -1.322
local terms energy: -379.013605
where:
bonds (distance) C4'-P energy: -58.575
bonds (distance) P-C4' energy: -72.344
flat angles C4'-P-C4' energy: -76.755
flat angles P-C4'-P energy: -56.876
tors. eta vs tors. theta energy: -114.465
Dist. restrs. and SS energy: 3.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1067.596135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.596135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.523591 (E_RNA)
where:
Base-Base interactions energy: -698.786
where: short stacking energy: -305.537
Base-Backbone interact. energy: 0.067
local terms energy: -369.804331
where:
bonds (distance) C4'-P energy: -64.701
bonds (distance) P-C4' energy: -64.066
flat angles C4'-P-C4' energy: -83.721
flat angles P-C4'-P energy: -51.746
tors. eta vs tors. theta energy: -105.571
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: 6, replica: 7
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -1044.807552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.807552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.869074 (E_RNA)
where:
Base-Base interactions energy: -681.558
where: short stacking energy: -293.102
Base-Backbone interact. energy: -1.217
local terms energy: -364.093355
where:
bonds (distance) C4'-P energy: -61.895
bonds (distance) P-C4' energy: -71.133
flat angles C4'-P-C4' energy: -74.316
flat angles P-C4'-P energy: -52.203
tors. eta vs tors. theta energy: -104.546
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -890.084914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.084914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.836426 (E_RNA)
where:
Base-Base interactions energy: -562.443
where: short stacking energy: -246.030
Base-Backbone interact. energy: 5.746
local terms energy: -347.138595
where:
bonds (distance) C4'-P energy: -69.000
bonds (distance) P-C4' energy: -76.532
flat angles C4'-P-C4' energy: -74.242
flat angles P-C4'-P energy: -43.474
tors. eta vs tors. theta energy: -83.891
Dist. restrs. and SS energy: 13.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -894.433470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.433470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.097206 (E_RNA)
where:
Base-Base interactions energy: -598.677
where: short stacking energy: -240.057
Base-Backbone interact. energy: 0.556
local terms energy: -298.976205
where:
bonds (distance) C4'-P energy: -52.425
bonds (distance) P-C4' energy: -72.106
flat angles C4'-P-C4' energy: -63.245
flat angles P-C4'-P energy: -39.151
tors. eta vs tors. theta energy: -72.049
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -846.570233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.570233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.380313 (E_RNA)
where:
Base-Base interactions energy: -547.386
where: short stacking energy: -213.556
Base-Backbone interact. energy: 3.546
local terms energy: -305.540135
where:
bonds (distance) C4'-P energy: -61.133
bonds (distance) P-C4' energy: -66.128
flat angles C4'-P-C4' energy: -67.644
flat angles P-C4'-P energy: -48.098
tors. eta vs tors. theta energy: -62.537
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -838.800050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.800050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.148718 (E_RNA)
where:
Base-Base interactions energy: -543.079
where: short stacking energy: -218.709
Base-Backbone interact. energy: -2.240
local terms energy: -304.829597
where:
bonds (distance) C4'-P energy: -49.975
bonds (distance) P-C4' energy: -77.814
flat angles C4'-P-C4' energy: -59.204
flat angles P-C4'-P energy: -47.895
tors. eta vs tors. theta energy: -69.941
Dist. restrs. and SS energy: 11.349 (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: 393
Temperature: 0.900000
Total energy: -1328.887594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.887594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.581754 (E_RNA)
where:
Base-Base interactions energy: -892.164
where: short stacking energy: -360.198
Base-Backbone interact. energy: -1.295
local terms energy: -437.122387
where:
bonds (distance) C4'-P energy: -74.971
bonds (distance) P-C4' energy: -79.913
flat angles C4'-P-C4' energy: -92.013
flat angles P-C4'-P energy: -64.522
tors. eta vs tors. theta energy: -125.703
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1251.529018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.529018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.654088 (E_RNA)
where:
Base-Base interactions energy: -833.088
where: short stacking energy: -348.996
Base-Backbone interact. energy: -1.453
local terms energy: -419.113085
where:
bonds (distance) C4'-P energy: -69.664
bonds (distance) P-C4' energy: -91.651
flat angles C4'-P-C4' energy: -84.798
flat angles P-C4'-P energy: -58.680
tors. eta vs tors. theta energy: -114.320
Dist. restrs. and SS energy: 2.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1212.040985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.040985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.734072 (E_RNA)
where:
Base-Base interactions energy: -811.493
where: short stacking energy: -342.088
Base-Backbone interact. energy: -1.086
local terms energy: -401.154885
where:
bonds (distance) C4'-P energy: -70.969
bonds (distance) P-C4' energy: -72.421
flat angles C4'-P-C4' energy: -78.506
flat angles P-C4'-P energy: -63.852
tors. eta vs tors. theta energy: -115.407
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: 4, replica: 2
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1176.318691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.318691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.721161 (E_RNA)
where:
Base-Base interactions energy: -804.005
where: short stacking energy: -353.321
Base-Backbone interact. energy: -0.199
local terms energy: -374.516763
where:
bonds (distance) C4'-P energy: -55.978
bonds (distance) P-C4' energy: -66.600
flat angles C4'-P-C4' energy: -83.153
flat angles P-C4'-P energy: -47.033
tors. eta vs tors. theta energy: -121.752
Dist. restrs. and SS energy: 2.402 (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: 8
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -1067.146854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.146854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.473656 (E_RNA)
where:
Base-Base interactions energy: -696.095
where: short stacking energy: -299.661
Base-Backbone interact. energy: -0.794
local terms energy: -373.585531
where:
bonds (distance) C4'-P energy: -67.954
bonds (distance) P-C4' energy: -70.002
flat angles C4'-P-C4' energy: -82.000
flat angles P-C4'-P energy: -58.838
tors. eta vs tors. theta energy: -94.791
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: 6, replica: 7
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -998.607317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.607317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.705348 (E_RNA)
where:
Base-Base interactions energy: -640.246
where: short stacking energy: -258.662
Base-Backbone interact. energy: 1.338
local terms energy: -360.796821
where:
bonds (distance) C4'-P energy: -66.530
bonds (distance) P-C4' energy: -71.063
flat angles C4'-P-C4' energy: -80.650
flat angles P-C4'-P energy: -57.692
tors. eta vs tors. theta energy: -84.862
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: 7, replica: 1
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -947.000224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.000224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.165719 (E_RNA)
where:
Base-Base interactions energy: -615.665
where: short stacking energy: -252.664
Base-Backbone interact. energy: -1.348
local terms energy: -335.152666
where:
bonds (distance) C4'-P energy: -76.992
bonds (distance) P-C4' energy: -67.711
flat angles C4'-P-C4' energy: -68.861
flat angles P-C4'-P energy: -34.854
tors. eta vs tors. theta energy: -86.735
Dist. restrs. and SS energy: 5.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -894.480444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.480444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.446986 (E_RNA)
where:
Base-Base interactions energy: -572.454
where: short stacking energy: -260.239
Base-Backbone interact. energy: 0.309
local terms energy: -336.302591
where:
bonds (distance) C4'-P energy: -62.516
bonds (distance) P-C4' energy: -75.473
flat angles C4'-P-C4' energy: -72.857
flat angles P-C4'-P energy: -56.242
tors. eta vs tors. theta energy: -69.214
Dist. restrs. and SS energy: 13.967 (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: 6
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -903.212932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.212932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.801657 (E_RNA)
where:
Base-Base interactions energy: -580.758
where: short stacking energy: -245.028
Base-Backbone interact. energy: -0.502
local terms energy: -323.542167
where:
bonds (distance) C4'-P energy: -60.289
bonds (distance) P-C4' energy: -62.078
flat angles C4'-P-C4' energy: -80.151
flat angles P-C4'-P energy: -49.469
tors. eta vs tors. theta energy: -71.555
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -815.502797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.502797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.409016 (E_RNA)
where:
Base-Base interactions energy: -523.123
where: short stacking energy: -196.608
Base-Backbone interact. energy: 2.580
local terms energy: -304.865445
where:
bonds (distance) C4'-P energy: -63.997
bonds (distance) P-C4' energy: -71.356
flat angles C4'-P-C4' energy: -59.546
flat angles P-C4'-P energy: -43.899
tors. eta vs tors. theta energy: -66.068
Dist. restrs. and SS energy: 9.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1322.371389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.371389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.784160 (E_RNA)
where:
Base-Base interactions energy: -891.275
where: short stacking energy: -357.548
Base-Backbone interact. energy: -2.419
local terms energy: -430.090217
where:
bonds (distance) C4'-P energy: -82.920
bonds (distance) P-C4' energy: -74.390
flat angles C4'-P-C4' energy: -87.958
flat angles P-C4'-P energy: -61.311
tors. eta vs tors. theta energy: -123.510
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1215.340448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.340448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.411182 (E_RNA)
where:
Base-Base interactions energy: -809.705
where: short stacking energy: -327.260
Base-Backbone interact. energy: -1.424
local terms energy: -405.282022
where:
bonds (distance) C4'-P energy: -72.047
bonds (distance) P-C4' energy: -74.287
flat angles C4'-P-C4' energy: -89.079
flat angles P-C4'-P energy: -59.943
tors. eta vs tors. theta energy: -109.926
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: 3, replica: 2
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1223.353482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.353482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.383808 (E_RNA)
where:
Base-Base interactions energy: -804.306
where: short stacking energy: -339.508
Base-Backbone interact. energy: -1.174
local terms energy: -419.903749
where:
bonds (distance) C4'-P energy: -73.804
bonds (distance) P-C4' energy: -80.219
flat angles C4'-P-C4' energy: -84.893
flat angles P-C4'-P energy: -60.973
tors. eta vs tors. theta energy: -120.015
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -1158.740362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.740362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.641985 (E_RNA)
where:
Base-Base interactions energy: -764.322
where: short stacking energy: -320.738
Base-Backbone interact. energy: -1.215
local terms energy: -394.104804
where:
bonds (distance) C4'-P energy: -79.173
bonds (distance) P-C4' energy: -64.855
flat angles C4'-P-C4' energy: -82.455
flat angles P-C4'-P energy: -48.910
tors. eta vs tors. theta energy: -118.711
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: 5, replica: 8
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -1059.243095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.243095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.571629 (E_RNA)
where:
Base-Base interactions energy: -699.233
where: short stacking energy: -294.977
Base-Backbone interact. energy: -1.044
local terms energy: -361.294430
where:
bonds (distance) C4'-P energy: -78.258
bonds (distance) P-C4' energy: -65.931
flat angles C4'-P-C4' energy: -74.011
flat angles P-C4'-P energy: -48.251
tors. eta vs tors. theta energy: -94.844
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -1005.426163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.426163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.646839 (E_RNA)
where:
Base-Base interactions energy: -642.350
where: short stacking energy: -263.982
Base-Backbone interact. energy: -1.963
local terms energy: -362.334649
where:
bonds (distance) C4'-P energy: -75.820
bonds (distance) P-C4' energy: -70.881
flat angles C4'-P-C4' energy: -67.347
flat angles P-C4'-P energy: -55.786
tors. eta vs tors. theta energy: -92.501
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: 7, replica: 1
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -925.145921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.145921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.304492 (E_RNA)
where:
Base-Base interactions energy: -607.891
where: short stacking energy: -255.555
Base-Backbone interact. energy: -1.293
local terms energy: -320.120874
where:
bonds (distance) C4'-P energy: -59.774
bonds (distance) P-C4' energy: -72.135
flat angles C4'-P-C4' energy: -77.440
flat angles P-C4'-P energy: -38.279
tors. eta vs tors. theta energy: -72.493
Dist. restrs. and SS energy: 4.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -911.460173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.460173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.672311 (E_RNA)
where:
Base-Base interactions energy: -594.564
where: short stacking energy: -240.202
Base-Backbone interact. energy: 0.628
local terms energy: -322.736116
where:
bonds (distance) C4'-P energy: -63.904
bonds (distance) P-C4' energy: -73.028
flat angles C4'-P-C4' energy: -63.812
flat angles P-C4'-P energy: -52.190
tors. eta vs tors. theta energy: -69.803
Dist. restrs. and SS energy: 5.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -827.731906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.731906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.583524 (E_RNA)
where:
Base-Base interactions energy: -530.932
where: short stacking energy: -203.015
Base-Backbone interact. energy: -0.270
local terms energy: -299.382181
where:
bonds (distance) C4'-P energy: -60.715
bonds (distance) P-C4' energy: -52.134
flat angles C4'-P-C4' energy: -65.603
flat angles P-C4'-P energy: -46.641
tors. eta vs tors. theta energy: -74.290
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: 10, replica: 10
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -772.331264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.331264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.309357 (E_RNA)
where:
Base-Base interactions energy: -483.249
where: short stacking energy: -206.213
Base-Backbone interact. energy: -0.790
local terms energy: -297.269655
where:
bonds (distance) C4'-P energy: -59.451
bonds (distance) P-C4' energy: -67.149
flat angles C4'-P-C4' energy: -71.234
flat angles P-C4'-P energy: -50.461
tors. eta vs tors. theta energy: -48.974
Dist. restrs. and SS energy: 8.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1327.498921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.498921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.096350 (E_RNA)
where:
Base-Base interactions energy: -889.046
where: short stacking energy: -385.650
Base-Backbone interact. energy: -1.561
local terms energy: -438.489582
where:
bonds (distance) C4'-P energy: -84.235
bonds (distance) P-C4' energy: -80.633
flat angles C4'-P-C4' energy: -88.755
flat angles P-C4'-P energy: -57.023
tors. eta vs tors. theta energy: -127.844
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1273.817791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.817791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.533924 (E_RNA)
where:
Base-Base interactions energy: -853.242
where: short stacking energy: -364.073
Base-Backbone interact. energy: 1.621
local terms energy: -424.913102
where:
bonds (distance) C4'-P energy: -73.274
bonds (distance) P-C4' energy: -88.675
flat angles C4'-P-C4' energy: -80.924
flat angles P-C4'-P energy: -54.106
tors. eta vs tors. theta energy: -127.934
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1223.324503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.324503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.461557 (E_RNA)
where:
Base-Base interactions energy: -808.901
where: short stacking energy: -332.612
Base-Backbone interact. energy: -0.698
local terms energy: -414.863198
where:
bonds (distance) C4'-P energy: -72.748
bonds (distance) P-C4' energy: -76.908
flat angles C4'-P-C4' energy: -93.428
flat angles P-C4'-P energy: -51.159
tors. eta vs tors. theta energy: -120.621
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: 4, replica: 5
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -1175.459790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.459790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.326140 (E_RNA)
where:
Base-Base interactions energy: -762.890
where: short stacking energy: -307.151
Base-Backbone interact. energy: -1.382
local terms energy: -412.053756
where:
bonds (distance) C4'-P energy: -75.549
bonds (distance) P-C4' energy: -75.654
flat angles C4'-P-C4' energy: -85.440
flat angles P-C4'-P energy: -63.903
tors. eta vs tors. theta energy: -111.507
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1085.671722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.671722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.581315 (E_RNA)
where:
Base-Base interactions energy: -712.808
where: short stacking energy: -298.264
Base-Backbone interact. energy: 1.494
local terms energy: -376.267524
where:
bonds (distance) C4'-P energy: -65.167
bonds (distance) P-C4' energy: -72.102
flat angles C4'-P-C4' energy: -74.995
flat angles P-C4'-P energy: -60.758
tors. eta vs tors. theta energy: -103.244
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -1043.590705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.590705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.727059 (E_RNA)
where:
Base-Base interactions energy: -677.678
where: short stacking energy: -277.265
Base-Backbone interact. energy: 1.216
local terms energy: -369.265044
where:
bonds (distance) C4'-P energy: -83.295
bonds (distance) P-C4' energy: -69.733
flat angles C4'-P-C4' energy: -75.051
flat angles P-C4'-P energy: -57.914
tors. eta vs tors. theta energy: -83.272
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: 7, replica: 1
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -913.203752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.203752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.250857 (E_RNA)
where:
Base-Base interactions energy: -586.115
where: short stacking energy: -246.519
Base-Backbone interact. energy: -0.033
local terms energy: -330.102795
where:
bonds (distance) C4'-P energy: -71.903
bonds (distance) P-C4' energy: -76.996
flat angles C4'-P-C4' energy: -67.318
flat angles P-C4'-P energy: -37.620
tors. eta vs tors. theta energy: -76.267
Dist. restrs. and SS energy: 3.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -901.467306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.467306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.236853 (E_RNA)
where:
Base-Base interactions energy: -586.940
where: short stacking energy: -239.373
Base-Backbone interact. energy: -0.941
local terms energy: -321.355681
where:
bonds (distance) C4'-P energy: -61.005
bonds (distance) P-C4' energy: -66.352
flat angles C4'-P-C4' energy: -60.486
flat angles P-C4'-P energy: -51.875
tors. eta vs tors. theta energy: -81.637
Dist. restrs. and SS energy: 7.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -828.249686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.249686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.187446 (E_RNA)
where:
Base-Base interactions energy: -542.300
where: short stacking energy: -226.152
Base-Backbone interact. energy: 2.014
local terms energy: -290.901892
where:
bonds (distance) C4'-P energy: -55.054
bonds (distance) P-C4' energy: -55.199
flat angles C4'-P-C4' energy: -69.324
flat angles P-C4'-P energy: -42.254
tors. eta vs tors. theta energy: -69.071
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -809.175449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.175449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.233075 (E_RNA)
where:
Base-Base interactions energy: -511.011
where: short stacking energy: -199.701
Base-Backbone interact. energy: 0.124
local terms energy: -303.346449
where:
bonds (distance) C4'-P energy: -56.980
bonds (distance) P-C4' energy: -74.271
flat angles C4'-P-C4' energy: -63.034
flat angles P-C4'-P energy: -50.977
tors. eta vs tors. theta energy: -58.085
Dist. restrs. and SS energy: 5.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1320.174929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.174929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.798132 (E_RNA)
where:
Base-Base interactions energy: -886.328
where: short stacking energy: -365.191
Base-Backbone interact. energy: -2.035
local terms energy: -433.435665
where:
bonds (distance) C4'-P energy: -76.975
bonds (distance) P-C4' energy: -84.048
flat angles C4'-P-C4' energy: -81.578
flat angles P-C4'-P energy: -64.849
tors. eta vs tors. theta energy: -125.986
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1258.253662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.253662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.679677 (E_RNA)
where:
Base-Base interactions energy: -827.958
where: short stacking energy: -362.232
Base-Backbone interact. energy: -0.580
local terms energy: -433.141964
where:
bonds (distance) C4'-P energy: -66.898
bonds (distance) P-C4' energy: -73.580
flat angles C4'-P-C4' energy: -101.657
flat angles P-C4'-P energy: -65.130
tors. eta vs tors. theta energy: -125.877
Dist. restrs. and SS energy: 3.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -1220.468071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.468071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.029802 (E_RNA)
where:
Base-Base interactions energy: -823.604
where: short stacking energy: -329.097
Base-Backbone interact. energy: -0.153
local terms energy: -397.272919
where:
bonds (distance) C4'-P energy: -69.021
bonds (distance) P-C4' energy: -69.773
flat angles C4'-P-C4' energy: -90.909
flat angles P-C4'-P energy: -61.448
tors. eta vs tors. theta energy: -106.122
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1158.736787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.736787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.011087 (E_RNA)
where:
Base-Base interactions energy: -766.749
where: short stacking energy: -332.212
Base-Backbone interact. energy: -0.280
local terms energy: -393.981342
where:
bonds (distance) C4'-P energy: -70.799
bonds (distance) P-C4' energy: -74.593
flat angles C4'-P-C4' energy: -83.065
flat angles P-C4'-P energy: -50.362
tors. eta vs tors. theta energy: -115.162
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1075.725977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.725977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.647494 (E_RNA)
where:
Base-Base interactions energy: -725.824
where: short stacking energy: -293.930
Base-Backbone interact. energy: 0.396
local terms energy: -352.219718
where:
bonds (distance) C4'-P energy: -66.647
bonds (distance) P-C4' energy: -58.886
flat angles C4'-P-C4' energy: -83.263
flat angles P-C4'-P energy: -46.305
tors. eta vs tors. theta energy: -97.118
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -1029.274084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.274084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.420890 (E_RNA)
where:
Base-Base interactions energy: -669.500
where: short stacking energy: -276.121
Base-Backbone interact. energy: -0.057
local terms energy: -360.863970
where:
bonds (distance) C4'-P energy: -67.470
bonds (distance) P-C4' energy: -72.766
flat angles C4'-P-C4' energy: -73.366
flat angles P-C4'-P energy: -52.299
tors. eta vs tors. theta energy: -94.964
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: 1
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -902.001010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.001010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.888402 (E_RNA)
where:
Base-Base interactions energy: -587.694
where: short stacking energy: -238.450
Base-Backbone interact. energy: -0.295
local terms energy: -317.899005
where:
bonds (distance) C4'-P energy: -60.724
bonds (distance) P-C4' energy: -67.792
flat angles C4'-P-C4' energy: -67.026
flat angles P-C4'-P energy: -49.955
tors. eta vs tors. theta energy: -72.402
Dist. restrs. and SS energy: 3.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -885.898112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.898112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.599466 (E_RNA)
where:
Base-Base interactions energy: -573.801
where: short stacking energy: -251.596
Base-Backbone interact. energy: 0.692
local terms energy: -318.490176
where:
bonds (distance) C4'-P energy: -55.985
bonds (distance) P-C4' energy: -70.842
flat angles C4'-P-C4' energy: -67.124
flat angles P-C4'-P energy: -46.626
tors. eta vs tors. theta energy: -77.914
Dist. restrs. and SS energy: 5.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -845.398603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.398603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.476349 (E_RNA)
where:
Base-Base interactions energy: -548.872
where: short stacking energy: -224.735
Base-Backbone interact. energy: -0.756
local terms energy: -302.848306
where:
bonds (distance) C4'-P energy: -65.728
bonds (distance) P-C4' energy: -53.792
flat angles C4'-P-C4' energy: -75.190
flat angles P-C4'-P energy: -38.064
tors. eta vs tors. theta energy: -70.075
Dist. restrs. and SS energy: 7.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -829.982175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.982175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.386038 (E_RNA)
where:
Base-Base interactions energy: -543.894
where: short stacking energy: -206.652
Base-Backbone interact. energy: -0.331
local terms energy: -289.160687
where:
bonds (distance) C4'-P energy: -63.122
bonds (distance) P-C4' energy: -61.903
flat angles C4'-P-C4' energy: -70.102
flat angles P-C4'-P energy: -41.060
tors. eta vs tors. theta energy: -52.973
Dist. restrs. and SS energy: 3.404 (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: 397
Temperature: 0.900000
Total energy: -1329.397442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.397442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.099335 (E_RNA)
where:
Base-Base interactions energy: -891.160
where: short stacking energy: -374.793
Base-Backbone interact. energy: -2.562
local terms energy: -437.377873
where:
bonds (distance) C4'-P energy: -80.163
bonds (distance) P-C4' energy: -80.430
flat angles C4'-P-C4' energy: -88.728
flat angles P-C4'-P energy: -62.195
tors. eta vs tors. theta energy: -125.862
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1273.419161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.419161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.602343 (E_RNA)
where:
Base-Base interactions energy: -849.765
where: short stacking energy: -360.061
Base-Backbone interact. energy: -1.020
local terms energy: -425.816779
where:
bonds (distance) C4'-P energy: -82.541
bonds (distance) P-C4' energy: -72.643
flat angles C4'-P-C4' energy: -86.370
flat angles P-C4'-P energy: -57.125
tors. eta vs tors. theta energy: -127.138
Dist. restrs. and SS energy: 3.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1231.715329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.715329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.727503 (E_RNA)
where:
Base-Base interactions energy: -812.482
where: short stacking energy: -326.303
Base-Backbone interact. energy: 2.161
local terms energy: -422.407372
where:
bonds (distance) C4'-P energy: -82.128
bonds (distance) P-C4' energy: -84.268
flat angles C4'-P-C4' energy: -86.172
flat angles P-C4'-P energy: -62.433
tors. eta vs tors. theta energy: -107.405
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: 4, replica: 5
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1138.448056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.448056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.774318 (E_RNA)
where:
Base-Base interactions energy: -763.446
where: short stacking energy: -326.642
Base-Backbone interact. energy: -0.396
local terms energy: -377.931721
where:
bonds (distance) C4'-P energy: -75.585
bonds (distance) P-C4' energy: -66.152
flat angles C4'-P-C4' energy: -76.175
flat angles P-C4'-P energy: -53.394
tors. eta vs tors. theta energy: -106.626
Dist. restrs. and SS energy: 3.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1106.274057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.274057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.885720 (E_RNA)
where:
Base-Base interactions energy: -736.282
where: short stacking energy: -289.476
Base-Backbone interact. energy: -0.223
local terms energy: -371.380914
where:
bonds (distance) C4'-P energy: -79.753
bonds (distance) P-C4' energy: -60.599
flat angles C4'-P-C4' energy: -88.379
flat angles P-C4'-P energy: -42.761
tors. eta vs tors. theta energy: -99.889
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -1012.503525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.503525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.708108 (E_RNA)
where:
Base-Base interactions energy: -669.948
where: short stacking energy: -273.175
Base-Backbone interact. energy: -1.920
local terms energy: -343.839472
where:
bonds (distance) C4'-P energy: -62.314
bonds (distance) P-C4' energy: -71.101
flat angles C4'-P-C4' energy: -72.381
flat angles P-C4'-P energy: -52.885
tors. eta vs tors. theta energy: -85.159
Dist. restrs. and SS energy: 3.205 (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: 1
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -952.050619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.050619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.966433 (E_RNA)
where:
Base-Base interactions energy: -595.057
where: short stacking energy: -252.878
Base-Backbone interact. energy: -1.082
local terms energy: -360.827043
where:
bonds (distance) C4'-P energy: -69.618
bonds (distance) P-C4' energy: -69.120
flat angles C4'-P-C4' energy: -79.089
flat angles P-C4'-P energy: -54.707
tors. eta vs tors. theta energy: -88.293
Dist. restrs. and SS energy: 4.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -950.601700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.601700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.017136 (E_RNA)
where:
Base-Base interactions energy: -636.863
where: short stacking energy: -249.235
Base-Backbone interact. energy: -0.667
local terms energy: -316.487681
where:
bonds (distance) C4'-P energy: -64.724
bonds (distance) P-C4' energy: -69.105
flat angles C4'-P-C4' energy: -67.521
flat angles P-C4'-P energy: -40.890
tors. eta vs tors. theta energy: -74.248
Dist. restrs. and SS energy: 3.415 (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: 10
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -849.190687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.190687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.263403 (E_RNA)
where:
Base-Base interactions energy: -536.924
where: short stacking energy: -205.487
Base-Backbone interact. energy: -2.512
local terms energy: -314.828003
where:
bonds (distance) C4'-P energy: -60.776
bonds (distance) P-C4' energy: -68.747
flat angles C4'-P-C4' energy: -74.398
flat angles P-C4'-P energy: -50.302
tors. eta vs tors. theta energy: -60.604
Dist. restrs. and SS energy: 5.073 (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: 397
Temperature: 1.350000
Total energy: -850.676516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.676516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.924814 (E_RNA)
where:
Base-Base interactions energy: -555.843
where: short stacking energy: -222.497
Base-Backbone interact. energy: -0.881
local terms energy: -296.200380
where:
bonds (distance) C4'-P energy: -54.114
bonds (distance) P-C4' energy: -71.667
flat angles C4'-P-C4' energy: -56.610
flat angles P-C4'-P energy: -46.514
tors. eta vs tors. theta energy: -67.296
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1298.868915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.868915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.461137 (E_RNA)
where:
Base-Base interactions energy: -902.422
where: short stacking energy: -362.202
Base-Backbone interact. energy: -0.813
local terms energy: -396.226645
where:
bonds (distance) C4'-P energy: -68.696
bonds (distance) P-C4' energy: -71.080
flat angles C4'-P-C4' energy: -85.494
flat angles P-C4'-P energy: -55.976
tors. eta vs tors. theta energy: -114.979
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: 2, replica: 2
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1264.643406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.643406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.684441 (E_RNA)
where:
Base-Base interactions energy: -831.519
where: short stacking energy: -353.864
Base-Backbone interact. energy: -1.085
local terms energy: -437.080480
where:
bonds (distance) C4'-P energy: -88.342
bonds (distance) P-C4' energy: -84.262
flat angles C4'-P-C4' energy: -83.153
flat angles P-C4'-P energy: -57.821
tors. eta vs tors. theta energy: -123.502
Dist. restrs. and SS energy: 5.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1206.827932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.827932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.269100 (E_RNA)
where:
Base-Base interactions energy: -822.444
where: short stacking energy: -329.555
Base-Backbone interact. energy: -2.801
local terms energy: -383.024381
where:
bonds (distance) C4'-P energy: -65.754
bonds (distance) P-C4' energy: -62.878
flat angles C4'-P-C4' energy: -86.279
flat angles P-C4'-P energy: -64.715
tors. eta vs tors. theta energy: -103.399
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: 4, replica: 5
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1127.276419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.276419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.493936 (E_RNA)
where:
Base-Base interactions energy: -765.688
where: short stacking energy: -321.071
Base-Backbone interact. energy: -0.717
local terms energy: -363.088760
where:
bonds (distance) C4'-P energy: -56.435
bonds (distance) P-C4' energy: -69.584
flat angles C4'-P-C4' energy: -74.011
flat angles P-C4'-P energy: -55.671
tors. eta vs tors. theta energy: -107.388
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1100.768220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.768220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.538179 (E_RNA)
where:
Base-Base interactions energy: -720.630
where: short stacking energy: -299.625
Base-Backbone interact. energy: 7.597
local terms energy: -389.504800
where:
bonds (distance) C4'-P energy: -80.412
bonds (distance) P-C4' energy: -75.586
flat angles C4'-P-C4' energy: -71.733
flat angles P-C4'-P energy: -60.473
tors. eta vs tors. theta energy: -101.301
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: 6, replica: 7
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -994.688960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.688960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.285246 (E_RNA)
where:
Base-Base interactions energy: -657.346
where: short stacking energy: -291.726
Base-Backbone interact. energy: -1.087
local terms energy: -338.852290
where:
bonds (distance) C4'-P energy: -58.540
bonds (distance) P-C4' energy: -65.859
flat angles C4'-P-C4' energy: -73.535
flat angles P-C4'-P energy: -56.693
tors. eta vs tors. theta energy: -84.225
Dist. restrs. and SS energy: 2.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -922.407855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.407855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.632220 (E_RNA)
where:
Base-Base interactions energy: -588.835
where: short stacking energy: -260.518
Base-Backbone interact. energy: -0.518
local terms energy: -337.279039
where:
bonds (distance) C4'-P energy: -65.339
bonds (distance) P-C4' energy: -78.700
flat angles C4'-P-C4' energy: -73.582
flat angles P-C4'-P energy: -43.101
tors. eta vs tors. theta energy: -76.557
Dist. restrs. and SS energy: 4.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -908.845065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.845065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.602156 (E_RNA)
where:
Base-Base interactions energy: -611.070
where: short stacking energy: -246.466
Base-Backbone interact. energy: 1.546
local terms energy: -307.077231
where:
bonds (distance) C4'-P energy: -63.816
bonds (distance) P-C4' energy: -66.926
flat angles C4'-P-C4' energy: -60.850
flat angles P-C4'-P energy: -46.431
tors. eta vs tors. theta energy: -69.055
Dist. restrs. and SS energy: 7.757 (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: 10
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -833.614595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.614595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.742186 (E_RNA)
where:
Base-Base interactions energy: -534.257
where: short stacking energy: -216.119
Base-Backbone interact. energy: -2.209
local terms energy: -303.275547
where:
bonds (distance) C4'-P energy: -47.423
bonds (distance) P-C4' energy: -82.595
flat angles C4'-P-C4' energy: -75.667
flat angles P-C4'-P energy: -35.725
tors. eta vs tors. theta energy: -61.864
Dist. restrs. and SS energy: 6.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -853.352818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.352818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.832303 (E_RNA)
where:
Base-Base interactions energy: -549.636
where: short stacking energy: -214.865
Base-Backbone interact. energy: -1.988
local terms energy: -312.208330
where:
bonds (distance) C4'-P energy: -46.533
bonds (distance) P-C4' energy: -66.317
flat angles C4'-P-C4' energy: -78.365
flat angles P-C4'-P energy: -50.401
tors. eta vs tors. theta energy: -70.592
Dist. restrs. and SS energy: 10.479 (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: 399
Temperature: 0.900000
Total energy: -1295.122919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.122919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.435600 (E_RNA)
where:
Base-Base interactions energy: -865.964
where: short stacking energy: -352.549
Base-Backbone interact. energy: 0.371
local terms energy: -430.842091
where:
bonds (distance) C4'-P energy: -82.965
bonds (distance) P-C4' energy: -85.360
flat angles C4'-P-C4' energy: -94.880
flat angles P-C4'-P energy: -51.414
tors. eta vs tors. theta energy: -116.223
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: 2, replica: 2
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1300.038118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.038118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.298974 (E_RNA)
where:
Base-Base interactions energy: -869.546
where: short stacking energy: -370.521
Base-Backbone interact. energy: -3.655
local terms energy: -430.098073
where:
bonds (distance) C4'-P energy: -73.585
bonds (distance) P-C4' energy: -69.840
flat angles C4'-P-C4' energy: -96.354
flat angles P-C4'-P energy: -59.697
tors. eta vs tors. theta energy: -130.621
Dist. restrs. and SS energy: 3.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1222.131998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.131998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.120227 (E_RNA)
where:
Base-Base interactions energy: -823.049
where: short stacking energy: -337.190
Base-Backbone interact. energy: 1.864
local terms energy: -402.935881
where:
bonds (distance) C4'-P energy: -73.980
bonds (distance) P-C4' energy: -72.844
flat angles C4'-P-C4' energy: -89.668
flat angles P-C4'-P energy: -56.538
tors. eta vs tors. theta energy: -109.906
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1148.808129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.808129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.542919 (E_RNA)
where:
Base-Base interactions energy: -779.066
where: short stacking energy: -297.665
Base-Backbone interact. energy: -1.012
local terms energy: -371.465483
where:
bonds (distance) C4'-P energy: -66.134
bonds (distance) P-C4' energy: -59.721
flat angles C4'-P-C4' energy: -82.628
flat angles P-C4'-P energy: -61.733
tors. eta vs tors. theta energy: -101.249
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: 5, replica: 5
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -1084.814674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.814674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.484281 (E_RNA)
where:
Base-Base interactions energy: -710.198
where: short stacking energy: -306.475
Base-Backbone interact. energy: -0.346
local terms energy: -375.939991
where:
bonds (distance) C4'-P energy: -69.213
bonds (distance) P-C4' energy: -76.883
flat angles C4'-P-C4' energy: -77.606
flat angles P-C4'-P energy: -48.488
tors. eta vs tors. theta energy: -103.751
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -1010.745122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.745122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.799914 (E_RNA)
where:
Base-Base interactions energy: -661.222
where: short stacking energy: -281.587
Base-Backbone interact. energy: 2.089
local terms energy: -355.667240
where:
bonds (distance) C4'-P energy: -67.029
bonds (distance) P-C4' energy: -67.153
flat angles C4'-P-C4' energy: -77.787
flat angles P-C4'-P energy: -50.434
tors. eta vs tors. theta energy: -93.264
Dist. restrs. and SS energy: 4.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -892.572804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.572804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.486126 (E_RNA)
where:
Base-Base interactions energy: -576.764
where: short stacking energy: -228.697
Base-Backbone interact. energy: -0.745
local terms energy: -323.977381
where:
bonds (distance) C4'-P energy: -59.464
bonds (distance) P-C4' energy: -63.749
flat angles C4'-P-C4' energy: -69.088
flat angles P-C4'-P energy: -58.242
tors. eta vs tors. theta energy: -73.435
Dist. restrs. and SS energy: 8.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -937.093596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.093596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.039098 (E_RNA)
where:
Base-Base interactions energy: -603.180
where: short stacking energy: -255.308
Base-Backbone interact. energy: -0.176
local terms energy: -338.682482
where:
bonds (distance) C4'-P energy: -58.404
bonds (distance) P-C4' energy: -72.087
flat angles C4'-P-C4' energy: -77.479
flat angles P-C4'-P energy: -53.487
tors. eta vs tors. theta energy: -77.226
Dist. restrs. and SS energy: 4.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -838.125511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.125511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.191954 (E_RNA)
where:
Base-Base interactions energy: -539.903
where: short stacking energy: -184.783
Base-Backbone interact. energy: -2.174
local terms energy: -311.115235
where:
bonds (distance) C4'-P energy: -59.368
bonds (distance) P-C4' energy: -82.565
flat angles C4'-P-C4' energy: -62.975
flat angles P-C4'-P energy: -42.967
tors. eta vs tors. theta energy: -63.240
Dist. restrs. and SS energy: 15.066 (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: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -828.508986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.508986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.133608 (E_RNA)
where:
Base-Base interactions energy: -542.194
where: short stacking energy: -224.574
Base-Backbone interact. energy: -0.651
local terms energy: -293.288866
where:
bonds (distance) C4'-P energy: -58.708
bonds (distance) P-C4' energy: -47.363
flat angles C4'-P-C4' energy: -75.767
flat angles P-C4'-P energy: -41.314
tors. eta vs tors. theta energy: -70.138
Dist. restrs. and SS energy: 7.625 (S_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: 400
Temperature: 0.900000
Total energy: -1324.384624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.384624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.971729 (E_RNA)
where:
Base-Base interactions energy: -896.131
where: short stacking energy: -385.092
Base-Backbone interact. energy: -0.933
local terms energy: -428.907545
where:
bonds (distance) C4'-P energy: -75.444
bonds (distance) P-C4' energy: -76.298
flat angles C4'-P-C4' energy: -90.882
flat angles P-C4'-P energy: -55.761
tors. eta vs tors. theta energy: -130.522
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1283.284944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.284944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.645678 (E_RNA)
where:
Base-Base interactions energy: -846.839
where: short stacking energy: -368.008
Base-Backbone interact. energy: -1.034
local terms energy: -438.773118
where:
bonds (distance) C4'-P energy: -76.449
bonds (distance) P-C4' energy: -81.450
flat angles C4'-P-C4' energy: -92.380
flat angles P-C4'-P energy: -56.016
tors. eta vs tors. theta energy: -132.478
Dist. restrs. and SS energy: 3.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -1170.096733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.096733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.849434 (E_RNA)
where:
Base-Base interactions energy: -764.477
where: short stacking energy: -328.259
Base-Backbone interact. energy: -1.425
local terms energy: -405.946831
where:
bonds (distance) C4'-P energy: -75.672
bonds (distance) P-C4' energy: -80.751
flat angles C4'-P-C4' energy: -82.837
flat angles P-C4'-P energy: -48.789
tors. eta vs tors. theta energy: -117.898
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1184.936728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.936728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.184250 (E_RNA)
where:
Base-Base interactions energy: -802.719
where: short stacking energy: -327.081
Base-Backbone interact. energy: 0.366
local terms energy: -384.830409
where:
bonds (distance) C4'-P energy: -68.489
bonds (distance) P-C4' energy: -70.475
flat angles C4'-P-C4' energy: -79.086
flat angles P-C4'-P energy: -51.328
tors. eta vs tors. theta energy: -115.452
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1080.530604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.530604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.086499 (E_RNA)
where:
Base-Base interactions energy: -690.424
where: short stacking energy: -284.032
Base-Backbone interact. energy: 2.561
local terms energy: -396.223974
where:
bonds (distance) C4'-P energy: -79.413
bonds (distance) P-C4' energy: -80.889
flat angles C4'-P-C4' energy: -81.180
flat angles P-C4'-P energy: -58.267
tors. eta vs tors. theta energy: -96.475
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: 6, replica: 5
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -1066.423576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.423576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.217039 (E_RNA)
where:
Base-Base interactions energy: -717.963
where: short stacking energy: -304.152
Base-Backbone interact. energy: -0.550
local terms energy: -349.704323
where:
bonds (distance) C4'-P energy: -63.413
bonds (distance) P-C4' energy: -61.574
flat angles C4'-P-C4' energy: -80.750
flat angles P-C4'-P energy: -48.200
tors. eta vs tors. theta energy: -95.767
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: 7, replica: 1
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -982.656618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.656618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.794754 (E_RNA)
where:
Base-Base interactions energy: -653.463
where: short stacking energy: -279.496
Base-Backbone interact. energy: -0.956
local terms energy: -334.375898
where:
bonds (distance) C4'-P energy: -61.286
bonds (distance) P-C4' energy: -59.481
flat angles C4'-P-C4' energy: -79.651
flat angles P-C4'-P energy: -54.369
tors. eta vs tors. theta energy: -79.588
Dist. restrs. and SS energy: 6.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -890.988165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.988165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.282765 (E_RNA)
where:
Base-Base interactions energy: -576.900
where: short stacking energy: -253.345
Base-Backbone interact. energy: 0.575
local terms energy: -319.957437
where:
bonds (distance) C4'-P energy: -55.905
bonds (distance) P-C4' energy: -68.965
flat angles C4'-P-C4' energy: -72.655
flat angles P-C4'-P energy: -42.122
tors. eta vs tors. theta energy: -80.310
Dist. restrs. and SS energy: 5.295 (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: 400
Temperature: 1.300000
Total energy: -847.298539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.298539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.186625 (E_RNA)
where:
Base-Base interactions energy: -530.528
where: short stacking energy: -223.092
Base-Backbone interact. energy: -0.845
local terms energy: -322.813459
where:
bonds (distance) C4'-P energy: -64.936
bonds (distance) P-C4' energy: -67.594
flat angles C4'-P-C4' energy: -79.968
flat angles P-C4'-P energy: -37.584
tors. eta vs tors. theta energy: -72.731
Dist. restrs. and SS energy: 6.888 (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: 10
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -793.417755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.417755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.835863 (E_RNA)
where:
Base-Base interactions energy: -515.188
where: short stacking energy: -195.251
Base-Backbone interact. energy: 2.631
local terms energy: -293.279308
where:
bonds (distance) C4'-P energy: -61.555
bonds (distance) P-C4' energy: -73.528
flat angles C4'-P-C4' energy: -54.102
flat angles P-C4'-P energy: -54.639
tors. eta vs tors. theta energy: -49.456
Dist. restrs. and SS energy: 12.418 (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: 401
Temperature: 0.900000
Total energy: -1305.115335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.115335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.397323 (E_RNA)
where:
Base-Base interactions energy: -865.546
where: short stacking energy: -351.939
Base-Backbone interact. energy: 0.247
local terms energy: -441.098779
where:
bonds (distance) C4'-P energy: -79.408
bonds (distance) P-C4' energy: -89.656
flat angles C4'-P-C4' energy: -86.353
flat angles P-C4'-P energy: -60.067
tors. eta vs tors. theta energy: -125.616
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1277.020350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.020350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.044831 (E_RNA)
where:
Base-Base interactions energy: -857.560
where: short stacking energy: -359.338
Base-Backbone interact. energy: -0.444
local terms energy: -422.041557
where:
bonds (distance) C4'-P energy: -74.612
bonds (distance) P-C4' energy: -85.825
flat angles C4'-P-C4' energy: -81.656
flat angles P-C4'-P energy: -62.530
tors. eta vs tors. theta energy: -117.418
Dist. restrs. and SS energy: 3.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1160.225817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.225817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.312899 (E_RNA)
where:
Base-Base interactions energy: -750.037
where: short stacking energy: -322.072
Base-Backbone interact. energy: 2.135
local terms energy: -414.410982
where:
bonds (distance) C4'-P energy: -73.767
bonds (distance) P-C4' energy: -68.685
flat angles C4'-P-C4' energy: -96.763
flat angles P-C4'-P energy: -63.055
tors. eta vs tors. theta energy: -112.141
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1172.876655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.876655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.927446 (E_RNA)
where:
Base-Base interactions energy: -788.071
where: short stacking energy: -311.937
Base-Backbone interact. energy: -2.132
local terms energy: -384.725109
where:
bonds (distance) C4'-P energy: -74.720
bonds (distance) P-C4' energy: -60.572
flat angles C4'-P-C4' energy: -84.247
flat angles P-C4'-P energy: -64.963
tors. eta vs tors. theta energy: -100.223
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -1088.778925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.778925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.219287 (E_RNA)
where:
Base-Base interactions energy: -687.765
where: short stacking energy: -298.777
Base-Backbone interact. energy: 2.752
local terms energy: -405.206475
where:
bonds (distance) C4'-P energy: -77.556
bonds (distance) P-C4' energy: -76.356
flat angles C4'-P-C4' energy: -80.375
flat angles P-C4'-P energy: -59.293
tors. eta vs tors. theta energy: -111.627
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: 6, replica: 5
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1088.728988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.728988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.889892 (E_RNA)
where:
Base-Base interactions energy: -727.529
where: short stacking energy: -301.448
Base-Backbone interact. energy: 0.160
local terms energy: -362.520193
where:
bonds (distance) C4'-P energy: -66.240
bonds (distance) P-C4' energy: -62.048
flat angles C4'-P-C4' energy: -77.728
flat angles P-C4'-P energy: -58.481
tors. eta vs tors. theta energy: -98.024
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: 7, replica: 1
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -960.796993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.796993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.019527 (E_RNA)
where:
Base-Base interactions energy: -612.269
where: short stacking energy: -252.488
Base-Backbone interact. energy: 0.099
local terms energy: -351.849637
where:
bonds (distance) C4'-P energy: -83.320
bonds (distance) P-C4' energy: -67.626
flat angles C4'-P-C4' energy: -73.013
flat angles P-C4'-P energy: -48.811
tors. eta vs tors. theta energy: -79.081
Dist. restrs. and SS energy: 3.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -853.998919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.998919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.947113 (E_RNA)
where:
Base-Base interactions energy: -536.510
where: short stacking energy: -204.787
Base-Backbone interact. energy: -0.416
local terms energy: -321.021115
where:
bonds (distance) C4'-P energy: -80.078
bonds (distance) P-C4' energy: -69.724
flat angles C4'-P-C4' energy: -66.043
flat angles P-C4'-P energy: -46.361
tors. eta vs tors. theta energy: -58.815
Dist. restrs. and SS energy: 3.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -878.022713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.022713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.520638 (E_RNA)
where:
Base-Base interactions energy: -570.091
where: short stacking energy: -229.438
Base-Backbone interact. energy: -1.800
local terms energy: -315.629107
where:
bonds (distance) C4'-P energy: -69.279
bonds (distance) P-C4' energy: -62.427
flat angles C4'-P-C4' energy: -66.154
flat angles P-C4'-P energy: -44.467
tors. eta vs tors. theta energy: -73.302
Dist. restrs. and SS energy: 9.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -802.213300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.213300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.481996 (E_RNA)
where:
Base-Base interactions energy: -516.124
where: short stacking energy: -201.492
Base-Backbone interact. energy: -0.955
local terms energy: -292.402785
where:
bonds (distance) C4'-P energy: -74.545
bonds (distance) P-C4' energy: -62.504
flat angles C4'-P-C4' energy: -57.266
flat angles P-C4'-P energy: -34.933
tors. eta vs tors. theta energy: -63.155
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1308.655008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.655008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.912122 (E_RNA)
where:
Base-Base interactions energy: -862.443
where: short stacking energy: -346.978
Base-Backbone interact. energy: -0.062
local terms energy: -448.406784
where:
bonds (distance) C4'-P energy: -84.171
bonds (distance) P-C4' energy: -85.898
flat angles C4'-P-C4' energy: -95.105
flat angles P-C4'-P energy: -55.585
tors. eta vs tors. theta energy: -127.647
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1286.127195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.127195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.218745 (E_RNA)
where:
Base-Base interactions energy: -855.718
where: short stacking energy: -359.739
Base-Backbone interact. energy: 0.020
local terms energy: -433.520983
where:
bonds (distance) C4'-P energy: -76.786
bonds (distance) P-C4' energy: -78.015
flat angles C4'-P-C4' energy: -93.865
flat angles P-C4'-P energy: -57.413
tors. eta vs tors. theta energy: -127.442
Dist. restrs. and SS energy: 3.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1222.204757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.204757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.333827 (E_RNA)
where:
Base-Base interactions energy: -829.125
where: short stacking energy: -352.436
Base-Backbone interact. energy: -0.162
local terms energy: -394.047256
where:
bonds (distance) C4'-P energy: -62.330
bonds (distance) P-C4' energy: -70.725
flat angles C4'-P-C4' energy: -87.120
flat angles P-C4'-P energy: -61.774
tors. eta vs tors. theta energy: -112.098
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: 8
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1131.561471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.561471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.225526 (E_RNA)
where:
Base-Base interactions energy: -750.059
where: short stacking energy: -308.796
Base-Backbone interact. energy: -1.430
local terms energy: -382.736091
where:
bonds (distance) C4'-P energy: -74.360
bonds (distance) P-C4' energy: -70.920
flat angles C4'-P-C4' energy: -74.645
flat angles P-C4'-P energy: -56.237
tors. eta vs tors. theta energy: -106.574
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -1074.526000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.526000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.672941 (E_RNA)
where:
Base-Base interactions energy: -701.978
where: short stacking energy: -303.408
Base-Backbone interact. energy: -0.420
local terms energy: -374.275893
where:
bonds (distance) C4'-P energy: -58.160
bonds (distance) P-C4' energy: -69.174
flat angles C4'-P-C4' energy: -87.275
flat angles P-C4'-P energy: -54.256
tors. eta vs tors. theta energy: -105.412
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -1082.802995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.802995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.138099 (E_RNA)
where:
Base-Base interactions energy: -736.443
where: short stacking energy: -300.468
Base-Backbone interact. energy: 1.304
local terms energy: -348.999266
where:
bonds (distance) C4'-P energy: -72.419
bonds (distance) P-C4' energy: -60.848
flat angles C4'-P-C4' energy: -73.478
flat angles P-C4'-P energy: -45.883
tors. eta vs tors. theta energy: -96.371
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: 7, replica: 1
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -963.688944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.688944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.073108 (E_RNA)
where:
Base-Base interactions energy: -640.704
where: short stacking energy: -268.183
Base-Backbone interact. energy: -1.120
local terms energy: -324.248956
where:
bonds (distance) C4'-P energy: -69.140
bonds (distance) P-C4' energy: -60.934
flat angles C4'-P-C4' energy: -69.352
flat angles P-C4'-P energy: -43.826
tors. eta vs tors. theta energy: -80.998
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -882.425600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.425600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.807026 (E_RNA)
where:
Base-Base interactions energy: -564.006
where: short stacking energy: -216.689
Base-Backbone interact. energy: -1.649
local terms energy: -326.152608
where:
bonds (distance) C4'-P energy: -79.680
bonds (distance) P-C4' energy: -67.769
flat angles C4'-P-C4' energy: -75.562
flat angles P-C4'-P energy: -45.479
tors. eta vs tors. theta energy: -57.663
Dist. restrs. and SS energy: 9.381 (S_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: 402
Temperature: 1.300000
Total energy: -826.632016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.632016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.721037 (E_RNA)
where:
Base-Base interactions energy: -546.285
where: short stacking energy: -211.850
Base-Backbone interact. energy: -1.273
local terms energy: -285.163070
where:
bonds (distance) C4'-P energy: -47.231
bonds (distance) P-C4' energy: -59.309
flat angles C4'-P-C4' energy: -58.282
flat angles P-C4'-P energy: -52.335
tors. eta vs tors. theta energy: -68.006
Dist. restrs. and SS energy: 6.089 (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: 6
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -856.372787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.372787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.315502 (E_RNA)
where:
Base-Base interactions energy: -515.550
where: short stacking energy: -197.974
Base-Backbone interact. energy: -0.398
local terms energy: -345.366693
where:
bonds (distance) C4'-P energy: -64.145
bonds (distance) P-C4' energy: -83.640
flat angles C4'-P-C4' energy: -87.606
flat angles P-C4'-P energy: -35.353
tors. eta vs tors. theta energy: -74.623
Dist. restrs. and SS energy: 4.943 (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: 403
Temperature: 0.900000
Total energy: -1315.011983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.011983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.426332 (E_RNA)
where:
Base-Base interactions energy: -886.642
where: short stacking energy: -371.580
Base-Backbone interact. energy: -0.479
local terms energy: -430.305553
where:
bonds (distance) C4'-P energy: -74.552
bonds (distance) P-C4' energy: -75.746
flat angles C4'-P-C4' energy: -92.839
flat angles P-C4'-P energy: -63.094
tors. eta vs tors. theta energy: -124.074
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1312.507287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.507287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.060524 (E_RNA)
where:
Base-Base interactions energy: -886.073
where: short stacking energy: -380.749
Base-Backbone interact. energy: -1.520
local terms energy: -428.467810
where:
bonds (distance) C4'-P energy: -62.291
bonds (distance) P-C4' energy: -79.856
flat angles C4'-P-C4' energy: -95.109
flat angles P-C4'-P energy: -59.201
tors. eta vs tors. theta energy: -132.012
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1202.599712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.599712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.222870 (E_RNA)
where:
Base-Base interactions energy: -802.067
where: short stacking energy: -329.616
Base-Backbone interact. energy: 1.031
local terms energy: -405.187136
where:
bonds (distance) C4'-P energy: -83.700
bonds (distance) P-C4' energy: -63.345
flat angles C4'-P-C4' energy: -92.887
flat angles P-C4'-P energy: -53.487
tors. eta vs tors. theta energy: -111.767
Dist. restrs. and SS energy: 3.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1111.634535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.634535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.521153 (E_RNA)
where:
Base-Base interactions energy: -716.485
where: short stacking energy: -298.104
Base-Backbone interact. energy: 0.684
local terms energy: -398.719626
where:
bonds (distance) C4'-P energy: -82.614
bonds (distance) P-C4' energy: -78.088
flat angles C4'-P-C4' energy: -81.759
flat angles P-C4'-P energy: -57.019
tors. eta vs tors. theta energy: -99.240
Dist. restrs. and SS energy: 2.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -1103.680588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.680588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.013905 (E_RNA)
where:
Base-Base interactions energy: -739.603
where: short stacking energy: -309.779
Base-Backbone interact. energy: 1.445
local terms energy: -366.855580
where:
bonds (distance) C4'-P energy: -67.576
bonds (distance) P-C4' energy: -68.022
flat angles C4'-P-C4' energy: -90.320
flat angles P-C4'-P energy: -43.513
tors. eta vs tors. theta energy: -97.424
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: 6, replica: 5
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -1083.189771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.189771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.284691 (E_RNA)
where:
Base-Base interactions energy: -701.154
where: short stacking energy: -284.143
Base-Backbone interact. energy: -0.301
local terms energy: -382.830173
where:
bonds (distance) C4'-P energy: -69.664
bonds (distance) P-C4' energy: -76.023
flat angles C4'-P-C4' energy: -80.415
flat angles P-C4'-P energy: -51.168
tors. eta vs tors. theta energy: -105.561
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: 1
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -970.875748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.875748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.693886 (E_RNA)
where:
Base-Base interactions energy: -649.615
where: short stacking energy: -268.273
Base-Backbone interact. energy: -0.746
local terms energy: -330.332010
where:
bonds (distance) C4'-P energy: -56.635
bonds (distance) P-C4' energy: -67.497
flat angles C4'-P-C4' energy: -78.780
flat angles P-C4'-P energy: -53.318
tors. eta vs tors. theta energy: -74.102
Dist. restrs. and SS energy: 9.818 (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: 10
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -870.534926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.534926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.279279 (E_RNA)
where:
Base-Base interactions energy: -549.079
where: short stacking energy: -228.667
Base-Backbone interact. energy: -0.645
local terms energy: -326.555331
where:
bonds (distance) C4'-P energy: -82.498
bonds (distance) P-C4' energy: -51.373
flat angles C4'-P-C4' energy: -69.095
flat angles P-C4'-P energy: -49.414
tors. eta vs tors. theta energy: -74.175
Dist. restrs. and SS energy: 5.744 (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: 4
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -838.996150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.996150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.314275 (E_RNA)
where:
Base-Base interactions energy: -538.879
where: short stacking energy: -226.510
Base-Backbone interact. energy: 1.057
local terms energy: -308.491617
where:
bonds (distance) C4'-P energy: -62.356
bonds (distance) P-C4' energy: -60.679
flat angles C4'-P-C4' energy: -66.139
flat angles P-C4'-P energy: -54.498
tors. eta vs tors. theta energy: -64.819
Dist. restrs. and SS energy: 7.318 (S_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: -862.854818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.854818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.108109 (E_RNA)
where:
Base-Base interactions energy: -554.999
where: short stacking energy: -229.060
Base-Backbone interact. energy: 0.556
local terms energy: -317.665109
where:
bonds (distance) C4'-P energy: -72.094
bonds (distance) P-C4' energy: -71.481
flat angles C4'-P-C4' energy: -61.174
flat angles P-C4'-P energy: -37.580
tors. eta vs tors. theta energy: -75.336
Dist. restrs. and SS energy: 9.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1345.176409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.176409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.641773 (E_RNA)
where:
Base-Base interactions energy: -905.709
where: short stacking energy: -361.184
Base-Backbone interact. energy: -1.540
local terms energy: -439.392619
where:
bonds (distance) C4'-P energy: -78.766
bonds (distance) P-C4' energy: -79.866
flat angles C4'-P-C4' energy: -88.809
flat angles P-C4'-P energy: -61.005
tors. eta vs tors. theta energy: -130.946
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1302.080942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.080942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.538351 (E_RNA)
where:
Base-Base interactions energy: -862.065
where: short stacking energy: -358.969
Base-Backbone interact. energy: -1.474
local terms energy: -438.998727
where:
bonds (distance) C4'-P energy: -74.556
bonds (distance) P-C4' energy: -89.901
flat angles C4'-P-C4' energy: -81.988
flat angles P-C4'-P energy: -58.947
tors. eta vs tors. theta energy: -133.606
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1196.041811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.041811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.931716 (E_RNA)
where:
Base-Base interactions energy: -810.135
where: short stacking energy: -332.277
Base-Backbone interact. energy: -2.590
local terms energy: -385.206541
where:
bonds (distance) C4'-P energy: -67.801
bonds (distance) P-C4' energy: -64.782
flat angles C4'-P-C4' energy: -85.592
flat angles P-C4'-P energy: -57.420
tors. eta vs tors. theta energy: -109.611
Dist. restrs. and SS energy: 1.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1131.946238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.946238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.848305 (E_RNA)
where:
Base-Base interactions energy: -759.234
where: short stacking energy: -316.457
Base-Backbone interact. energy: -0.628
local terms energy: -373.985598
where:
bonds (distance) C4'-P energy: -63.061
bonds (distance) P-C4' energy: -72.632
flat angles C4'-P-C4' energy: -80.527
flat angles P-C4'-P energy: -58.592
tors. eta vs tors. theta energy: -99.174
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: 5, replica: 8
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1132.167940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.167940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.916421 (E_RNA)
where:
Base-Base interactions energy: -740.678
where: short stacking energy: -298.770
Base-Backbone interact. energy: 1.688
local terms energy: -393.926753
where:
bonds (distance) C4'-P energy: -71.261
bonds (distance) P-C4' energy: -72.445
flat angles C4'-P-C4' energy: -86.109
flat angles P-C4'-P energy: -54.417
tors. eta vs tors. theta energy: -109.695
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -1045.844871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.844871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.408278 (E_RNA)
where:
Base-Base interactions energy: -710.642
where: short stacking energy: -287.416
Base-Backbone interact. energy: 0.305
local terms energy: -337.070585
where:
bonds (distance) C4'-P energy: -64.997
bonds (distance) P-C4' energy: -59.424
flat angles C4'-P-C4' energy: -83.156
flat angles P-C4'-P energy: -43.914
tors. eta vs tors. theta energy: -85.580
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -960.551034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.551034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.144641 (E_RNA)
where:
Base-Base interactions energy: -633.417
where: short stacking energy: -245.044
Base-Backbone interact. energy: -0.802
local terms energy: -331.925947
where:
bonds (distance) C4'-P energy: -66.566
bonds (distance) P-C4' energy: -72.401
flat angles C4'-P-C4' energy: -61.702
flat angles P-C4'-P energy: -44.833
tors. eta vs tors. theta energy: -86.423
Dist. restrs. and SS energy: 5.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -887.850976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.850976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.398031 (E_RNA)
where:
Base-Base interactions energy: -562.020
where: short stacking energy: -226.357
Base-Backbone interact. energy: 3.622
local terms energy: -332.000576
where:
bonds (distance) C4'-P energy: -61.692
bonds (distance) P-C4' energy: -83.185
flat angles C4'-P-C4' energy: -63.229
flat angles P-C4'-P energy: -62.729
tors. eta vs tors. theta energy: -61.165
Dist. restrs. and SS energy: 2.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -839.111982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.111982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.370681 (E_RNA)
where:
Base-Base interactions energy: -543.866
where: short stacking energy: -221.447
Base-Backbone interact. energy: -0.549
local terms energy: -297.956172
where:
bonds (distance) C4'-P energy: -61.940
bonds (distance) P-C4' energy: -67.229
flat angles C4'-P-C4' energy: -63.412
flat angles P-C4'-P energy: -45.987
tors. eta vs tors. theta energy: -59.388
Dist. restrs. and SS energy: 3.259 (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: 6
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -805.138067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.138067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.695851 (E_RNA)
where:
Base-Base interactions energy: -508.230
where: short stacking energy: -213.934
Base-Backbone interact. energy: 5.300
local terms energy: -307.766549
where:
bonds (distance) C4'-P energy: -71.789
bonds (distance) P-C4' energy: -66.729
flat angles C4'-P-C4' energy: -76.471
flat angles P-C4'-P energy: -30.848
tors. eta vs tors. theta energy: -61.930
Dist. restrs. and SS energy: 5.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1322.732494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.732494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.123349 (E_RNA)
where:
Base-Base interactions energy: -884.916
where: short stacking energy: -390.046
Base-Backbone interact. energy: -1.028
local terms energy: -437.179395
where:
bonds (distance) C4'-P energy: -76.740
bonds (distance) P-C4' energy: -80.094
flat angles C4'-P-C4' energy: -94.101
flat angles P-C4'-P energy: -54.641
tors. eta vs tors. theta energy: -131.603
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: 3
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1253.851102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.851102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.700404 (E_RNA)
where:
Base-Base interactions energy: -850.962
where: short stacking energy: -360.323
Base-Backbone interact. energy: -2.308
local terms energy: -403.430561
where:
bonds (distance) C4'-P energy: -70.305
bonds (distance) P-C4' energy: -73.410
flat angles C4'-P-C4' energy: -90.854
flat angles P-C4'-P energy: -55.909
tors. eta vs tors. theta energy: -112.952
Dist. restrs. and SS energy: 2.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1218.652222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.652222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.529887 (E_RNA)
where:
Base-Base interactions energy: -818.247
where: short stacking energy: -347.459
Base-Backbone interact. energy: -2.466
local terms energy: -403.817015
where:
bonds (distance) C4'-P energy: -71.320
bonds (distance) P-C4' energy: -65.389
flat angles C4'-P-C4' energy: -88.489
flat angles P-C4'-P energy: -58.942
tors. eta vs tors. theta energy: -119.677
Dist. restrs. and SS energy: 5.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -1141.826206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.826206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.769809 (E_RNA)
where:
Base-Base interactions energy: -760.049
where: short stacking energy: -309.680
Base-Backbone interact. energy: 2.806
local terms energy: -385.526325
where:
bonds (distance) C4'-P energy: -79.385
bonds (distance) P-C4' energy: -74.858
flat angles C4'-P-C4' energy: -73.559
flat angles P-C4'-P energy: -55.019
tors. eta vs tors. theta energy: -102.704
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1109.709721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.709721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.633885 (E_RNA)
where:
Base-Base interactions energy: -724.578
where: short stacking energy: -301.131
Base-Backbone interact. energy: -1.093
local terms energy: -385.962979
where:
bonds (distance) C4'-P energy: -73.611
bonds (distance) P-C4' energy: -65.628
flat angles C4'-P-C4' energy: -84.450
flat angles P-C4'-P energy: -63.591
tors. eta vs tors. theta energy: -98.684
Dist. restrs. and SS energy: 1.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -1053.504621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.504621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.157289 (E_RNA)
where:
Base-Base interactions energy: -693.888
where: short stacking energy: -288.067
Base-Backbone interact. energy: 0.390
local terms energy: -360.659570
where:
bonds (distance) C4'-P energy: -67.285
bonds (distance) P-C4' energy: -70.072
flat angles C4'-P-C4' energy: -75.933
flat angles P-C4'-P energy: -56.756
tors. eta vs tors. theta energy: -90.613
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: 1
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -969.637021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.637021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.189992 (E_RNA)
where:
Base-Base interactions energy: -640.134
where: short stacking energy: -253.356
Base-Backbone interact. energy: -1.512
local terms energy: -334.544244
where:
bonds (distance) C4'-P energy: -60.939
bonds (distance) P-C4' energy: -63.486
flat angles C4'-P-C4' energy: -72.344
flat angles P-C4'-P energy: -52.845
tors. eta vs tors. theta energy: -84.930
Dist. restrs. and SS energy: 6.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -887.500633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.500633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.779602 (E_RNA)
where:
Base-Base interactions energy: -551.633
where: short stacking energy: -228.966
Base-Backbone interact. energy: -2.678
local terms energy: -335.469408
where:
bonds (distance) C4'-P energy: -59.542
bonds (distance) P-C4' energy: -68.340
flat angles C4'-P-C4' energy: -80.180
flat angles P-C4'-P energy: -51.219
tors. eta vs tors. theta energy: -76.188
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -862.834804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.834804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.268400 (E_RNA)
where:
Base-Base interactions energy: -541.674
where: short stacking energy: -229.241
Base-Backbone interact. energy: 5.318
local terms energy: -327.911576
where:
bonds (distance) C4'-P energy: -69.056
bonds (distance) P-C4' energy: -66.360
flat angles C4'-P-C4' energy: -73.460
flat angles P-C4'-P energy: -43.309
tors. eta vs tors. theta energy: -75.726
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: 10, replica: 6
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -811.548571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.548571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.272211 (E_RNA)
where:
Base-Base interactions energy: -520.075
where: short stacking energy: -192.622
Base-Backbone interact. energy: -0.190
local terms energy: -302.006875
where:
bonds (distance) C4'-P energy: -60.087
bonds (distance) P-C4' energy: -74.076
flat angles C4'-P-C4' energy: -63.404
flat angles P-C4'-P energy: -44.450
tors. eta vs tors. theta energy: -59.990
Dist. restrs. and SS energy: 10.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1308.234553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.234553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.195703 (E_RNA)
where:
Base-Base interactions energy: -867.356
where: short stacking energy: -383.428
Base-Backbone interact. energy: -0.009
local terms energy: -443.830632
where:
bonds (distance) C4'-P energy: -78.720
bonds (distance) P-C4' energy: -82.997
flat angles C4'-P-C4' energy: -87.060
flat angles P-C4'-P energy: -67.186
tors. eta vs tors. theta energy: -127.867
Dist. restrs. and SS energy: 2.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1239.779163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.779163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.674366 (E_RNA)
where:
Base-Base interactions energy: -816.994
where: short stacking energy: -344.112
Base-Backbone interact. energy: -1.921
local terms energy: -421.758988
where:
bonds (distance) C4'-P energy: -74.764
bonds (distance) P-C4' energy: -79.808
flat angles C4'-P-C4' energy: -89.379
flat angles P-C4'-P energy: -57.491
tors. eta vs tors. theta energy: -120.318
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1227.800509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.800509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.946911 (E_RNA)
where:
Base-Base interactions energy: -816.977
where: short stacking energy: -340.076
Base-Backbone interact. energy: 4.868
local terms energy: -416.838623
where:
bonds (distance) C4'-P energy: -80.889
bonds (distance) P-C4' energy: -84.046
flat angles C4'-P-C4' energy: -79.352
flat angles P-C4'-P energy: -61.542
tors. eta vs tors. theta energy: -111.010
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1138.930945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.930945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.665144 (E_RNA)
where:
Base-Base interactions energy: -754.100
where: short stacking energy: -306.041
Base-Backbone interact. energy: 1.246
local terms energy: -388.810525
where:
bonds (distance) C4'-P energy: -74.935
bonds (distance) P-C4' energy: -65.430
flat angles C4'-P-C4' energy: -85.740
flat angles P-C4'-P energy: -54.352
tors. eta vs tors. theta energy: -108.353
Dist. restrs. and SS energy: 2.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1116.396743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.396743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.061072 (E_RNA)
where:
Base-Base interactions energy: -731.536
where: short stacking energy: -298.870
Base-Backbone interact. energy: -0.259
local terms energy: -388.266420
where:
bonds (distance) C4'-P energy: -71.009
bonds (distance) P-C4' energy: -71.662
flat angles C4'-P-C4' energy: -83.267
flat angles P-C4'-P energy: -56.865
tors. eta vs tors. theta energy: -105.464
Dist. restrs. and SS energy: 3.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -1020.959513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.959513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.770189 (E_RNA)
where:
Base-Base interactions energy: -661.950
where: short stacking energy: -281.918
Base-Backbone interact. energy: -0.879
local terms energy: -360.940864
where:
bonds (distance) C4'-P energy: -81.677
bonds (distance) P-C4' energy: -61.320
flat angles C4'-P-C4' energy: -78.145
flat angles P-C4'-P energy: -40.974
tors. eta vs tors. theta energy: -98.825
Dist. restrs. and SS energy: 2.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -951.634993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.634993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.285738 (E_RNA)
where:
Base-Base interactions energy: -618.242
where: short stacking energy: -249.476
Base-Backbone interact. energy: 1.559
local terms energy: -341.602701
where:
bonds (distance) C4'-P energy: -72.369
bonds (distance) P-C4' energy: -71.413
flat angles C4'-P-C4' energy: -75.969
flat angles P-C4'-P energy: -51.867
tors. eta vs tors. theta energy: -69.984
Dist. restrs. and SS energy: 6.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -929.861320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.861320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.969966 (E_RNA)
where:
Base-Base interactions energy: -589.052
where: short stacking energy: -249.970
Base-Backbone interact. energy: 0.644
local terms energy: -342.561830
where:
bonds (distance) C4'-P energy: -71.883
bonds (distance) P-C4' energy: -77.818
flat angles C4'-P-C4' energy: -73.973
flat angles P-C4'-P energy: -38.802
tors. eta vs tors. theta energy: -80.085
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -834.742104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.742104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.786351 (E_RNA)
where:
Base-Base interactions energy: -531.416
where: short stacking energy: -203.458
Base-Backbone interact. energy: -1.496
local terms energy: -309.874507
where:
bonds (distance) C4'-P energy: -69.278
bonds (distance) P-C4' energy: -71.482
flat angles C4'-P-C4' energy: -77.709
flat angles P-C4'-P energy: -31.028
tors. eta vs tors. theta energy: -60.376
Dist. restrs. and SS energy: 8.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -841.642813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.642813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.837781 (E_RNA)
where:
Base-Base interactions energy: -558.818
where: short stacking energy: -227.694
Base-Backbone interact. energy: 1.523
local terms energy: -292.542387
where:
bonds (distance) C4'-P energy: -49.485
bonds (distance) P-C4' energy: -58.424
flat angles C4'-P-C4' energy: -77.154
flat angles P-C4'-P energy: -46.779
tors. eta vs tors. theta energy: -60.700
Dist. restrs. and SS energy: 8.195 (S_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: 407
Temperature: 0.900000
Total energy: -1312.385930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.385930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.787243 (E_RNA)
where:
Base-Base interactions energy: -892.101
where: short stacking energy: -389.076
Base-Backbone interact. energy: -0.282
local terms energy: -422.403720
where:
bonds (distance) C4'-P energy: -70.993
bonds (distance) P-C4' energy: -76.585
flat angles C4'-P-C4' energy: -92.963
flat angles P-C4'-P energy: -54.160
tors. eta vs tors. theta energy: -127.702
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: 2, replica: 9
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1270.917931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.917931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.023943 (E_RNA)
where:
Base-Base interactions energy: -869.380
where: short stacking energy: -344.292
Base-Backbone interact. energy: -2.481
local terms energy: -404.163002
where:
bonds (distance) C4'-P energy: -68.625
bonds (distance) P-C4' energy: -79.174
flat angles C4'-P-C4' energy: -76.920
flat angles P-C4'-P energy: -70.069
tors. eta vs tors. theta energy: -109.374
Dist. restrs. and SS energy: 5.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1207.436245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.436245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.659017 (E_RNA)
where:
Base-Base interactions energy: -812.878
where: short stacking energy: -341.162
Base-Backbone interact. energy: -3.014
local terms energy: -392.767017
where:
bonds (distance) C4'-P energy: -71.436
bonds (distance) P-C4' energy: -67.178
flat angles C4'-P-C4' energy: -85.449
flat angles P-C4'-P energy: -57.681
tors. eta vs tors. theta energy: -111.023
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: 4, replica: 7
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1141.102202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.102202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.511214 (E_RNA)
where:
Base-Base interactions energy: -756.875
where: short stacking energy: -320.511
Base-Backbone interact. energy: 0.445
local terms energy: -387.081531
where:
bonds (distance) C4'-P energy: -60.771
bonds (distance) P-C4' energy: -74.829
flat angles C4'-P-C4' energy: -82.708
flat angles P-C4'-P energy: -51.737
tors. eta vs tors. theta energy: -117.036
Dist. restrs. and SS energy: 2.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1117.444763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.444763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.509579 (E_RNA)
where:
Base-Base interactions energy: -748.507
where: short stacking energy: -301.628
Base-Backbone interact. energy: -0.927
local terms energy: -369.076237
where:
bonds (distance) C4'-P energy: -70.525
bonds (distance) P-C4' energy: -74.473
flat angles C4'-P-C4' energy: -72.243
flat angles P-C4'-P energy: -50.491
tors. eta vs tors. theta energy: -101.344
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: 1
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -1004.360519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.360519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.702567 (E_RNA)
where:
Base-Base interactions energy: -644.835
where: short stacking energy: -255.233
Base-Backbone interact. energy: 3.771
local terms energy: -368.639328
where:
bonds (distance) C4'-P energy: -80.865
bonds (distance) P-C4' energy: -71.862
flat angles C4'-P-C4' energy: -68.053
flat angles P-C4'-P energy: -62.173
tors. eta vs tors. theta energy: -85.687
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: 7, replica: 8
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -1022.512126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.512126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.775359 (E_RNA)
where:
Base-Base interactions energy: -652.217
where: short stacking energy: -280.949
Base-Backbone interact. energy: -1.114
local terms energy: -372.444703
where:
bonds (distance) C4'-P energy: -70.026
bonds (distance) P-C4' energy: -75.075
flat angles C4'-P-C4' energy: -77.006
flat angles P-C4'-P energy: -50.143
tors. eta vs tors. theta energy: -100.195
Dist. restrs. and SS energy: 3.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -942.151011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.151011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.587423 (E_RNA)
where:
Base-Base interactions energy: -610.841
where: short stacking energy: -255.995
Base-Backbone interact. energy: -1.097
local terms energy: -332.650001
where:
bonds (distance) C4'-P energy: -68.883
bonds (distance) P-C4' energy: -69.064
flat angles C4'-P-C4' energy: -71.657
flat angles P-C4'-P energy: -50.048
tors. eta vs tors. theta energy: -72.998
Dist. restrs. and SS energy: 2.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -825.005787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.005787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.423910 (E_RNA)
where:
Base-Base interactions energy: -558.608
where: short stacking energy: -245.854
Base-Backbone interact. energy: 2.013
local terms energy: -272.829463
where:
bonds (distance) C4'-P energy: -55.624
bonds (distance) P-C4' energy: -68.243
flat angles C4'-P-C4' energy: -60.406
flat angles P-C4'-P energy: -21.320
tors. eta vs tors. theta energy: -67.236
Dist. restrs. and SS energy: 4.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -842.831739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.831739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.308755 (E_RNA)
where:
Base-Base interactions energy: -548.278
where: short stacking energy: -236.210
Base-Backbone interact. energy: -0.636
local terms energy: -302.394021
where:
bonds (distance) C4'-P energy: -45.561
bonds (distance) P-C4' energy: -59.123
flat angles C4'-P-C4' energy: -73.512
flat angles P-C4'-P energy: -53.615
tors. eta vs tors. theta energy: -70.583
Dist. restrs. and SS energy: 8.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1311.868940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.868940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.937504 (E_RNA)
where:
Base-Base interactions energy: -876.073
where: short stacking energy: -366.383
Base-Backbone interact. energy: 0.745
local terms energy: -438.609251
where:
bonds (distance) C4'-P energy: -85.863
bonds (distance) P-C4' energy: -85.935
flat angles C4'-P-C4' energy: -86.526
flat angles P-C4'-P energy: -57.360
tors. eta vs tors. theta energy: -122.926
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1269.055505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.055505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.318085 (E_RNA)
where:
Base-Base interactions energy: -854.752
where: short stacking energy: -357.552
Base-Backbone interact. energy: -1.714
local terms energy: -416.852290
where:
bonds (distance) C4'-P energy: -74.092
bonds (distance) P-C4' energy: -74.492
flat angles C4'-P-C4' energy: -91.402
flat angles P-C4'-P energy: -49.780
tors. eta vs tors. theta energy: -127.086
Dist. restrs. and SS energy: 4.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1216.220396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.220396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.965019 (E_RNA)
where:
Base-Base interactions energy: -794.844
where: short stacking energy: -317.054
Base-Backbone interact. energy: -0.489
local terms energy: -422.631833
where:
bonds (distance) C4'-P energy: -89.708
bonds (distance) P-C4' energy: -82.779
flat angles C4'-P-C4' energy: -82.255
flat angles P-C4'-P energy: -57.835
tors. eta vs tors. theta energy: -110.054
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1148.050544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.050544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.629610 (E_RNA)
where:
Base-Base interactions energy: -766.725
where: short stacking energy: -331.059
Base-Backbone interact. energy: -1.315
local terms energy: -380.589429
where:
bonds (distance) C4'-P energy: -66.291
bonds (distance) P-C4' energy: -56.418
flat angles C4'-P-C4' energy: -79.346
flat angles P-C4'-P energy: -61.569
tors. eta vs tors. theta energy: -116.965
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: 5
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1130.285402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.285402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.048812 (E_RNA)
where:
Base-Base interactions energy: -753.952
where: short stacking energy: -315.421
Base-Backbone interact. energy: -0.597
local terms energy: -378.499536
where:
bonds (distance) C4'-P energy: -65.722
bonds (distance) P-C4' energy: -77.002
flat angles C4'-P-C4' energy: -77.809
flat angles P-C4'-P energy: -49.025
tors. eta vs tors. theta energy: -108.941
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -1025.570246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.570246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.772479 (E_RNA)
where:
Base-Base interactions energy: -666.049
where: short stacking energy: -257.126
Base-Backbone interact. energy: -2.803
local terms energy: -365.919912
where:
bonds (distance) C4'-P energy: -74.229
bonds (distance) P-C4' energy: -76.709
flat angles C4'-P-C4' energy: -72.713
flat angles P-C4'-P energy: -50.797
tors. eta vs tors. theta energy: -91.471
Dist. restrs. and SS energy: 9.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -1024.524220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.524220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.232698 (E_RNA)
where:
Base-Base interactions energy: -670.896
where: short stacking energy: -289.494
Base-Backbone interact. energy: -0.936
local terms energy: -354.400067
where:
bonds (distance) C4'-P energy: -57.676
bonds (distance) P-C4' energy: -79.308
flat angles C4'-P-C4' energy: -77.540
flat angles P-C4'-P energy: -40.005
tors. eta vs tors. theta energy: -99.871
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: 8, replica: 4
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -965.080388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.080388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.690227 (E_RNA)
where:
Base-Base interactions energy: -642.410
where: short stacking energy: -245.835
Base-Backbone interact. energy: 1.825
local terms energy: -325.105497
where:
bonds (distance) C4'-P energy: -63.890
bonds (distance) P-C4' energy: -67.060
flat angles C4'-P-C4' energy: -62.765
flat angles P-C4'-P energy: -47.542
tors. eta vs tors. theta energy: -83.848
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -861.536559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.536559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.334369 (E_RNA)
where:
Base-Base interactions energy: -552.437
where: short stacking energy: -212.449
Base-Backbone interact. energy: 2.452
local terms energy: -317.348979
where:
bonds (distance) C4'-P energy: -64.080
bonds (distance) P-C4' energy: -67.880
flat angles C4'-P-C4' energy: -66.344
flat angles P-C4'-P energy: -56.745
tors. eta vs tors. theta energy: -62.301
Dist. restrs. and SS energy: 5.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -826.579411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.579411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.952478 (E_RNA)
where:
Base-Base interactions energy: -560.542
where: short stacking energy: -222.515
Base-Backbone interact. energy: -0.717
local terms energy: -273.693758
where:
bonds (distance) C4'-P energy: -52.670
bonds (distance) P-C4' energy: -65.577
flat angles C4'-P-C4' energy: -62.724
flat angles P-C4'-P energy: -34.034
tors. eta vs tors. theta energy: -58.689
Dist. restrs. and SS energy: 8.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1301.189677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.189677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.871943 (E_RNA)
where:
Base-Base interactions energy: -877.279
where: short stacking energy: -371.485
Base-Backbone interact. energy: -0.961
local terms energy: -423.631805
where:
bonds (distance) C4'-P energy: -79.944
bonds (distance) P-C4' energy: -80.298
flat angles C4'-P-C4' energy: -83.585
flat angles P-C4'-P energy: -55.612
tors. eta vs tors. theta energy: -124.193
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: 2, replica: 3
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1248.245209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.245209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.985372 (E_RNA)
where:
Base-Base interactions energy: -828.222
where: short stacking energy: -355.856
Base-Backbone interact. energy: -3.246
local terms energy: -419.517814
where:
bonds (distance) C4'-P energy: -77.218
bonds (distance) P-C4' energy: -80.475
flat angles C4'-P-C4' energy: -84.906
flat angles P-C4'-P energy: -57.799
tors. eta vs tors. theta energy: -119.118
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1233.200581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.200581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.117836 (E_RNA)
where:
Base-Base interactions energy: -814.786
where: short stacking energy: -322.591
Base-Backbone interact. energy: -2.585
local terms energy: -422.747324
where:
bonds (distance) C4'-P energy: -79.047
bonds (distance) P-C4' energy: -82.602
flat angles C4'-P-C4' energy: -86.298
flat angles P-C4'-P energy: -60.225
tors. eta vs tors. theta energy: -114.576
Dist. restrs. and SS energy: 6.917 (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: 7
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1174.667420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.667420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.940598 (E_RNA)
where:
Base-Base interactions energy: -765.642
where: short stacking energy: -329.285
Base-Backbone interact. energy: 0.818
local terms energy: -412.116747
where:
bonds (distance) C4'-P energy: -72.874
bonds (distance) P-C4' energy: -68.039
flat angles C4'-P-C4' energy: -82.532
flat angles P-C4'-P energy: -66.141
tors. eta vs tors. theta energy: -122.531
Dist. restrs. and SS energy: 2.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1117.342344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.342344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.390733 (E_RNA)
where:
Base-Base interactions energy: -732.194
where: short stacking energy: -309.799
Base-Backbone interact. energy: 1.869
local terms energy: -389.065253
where:
bonds (distance) C4'-P energy: -67.546
bonds (distance) P-C4' energy: -72.993
flat angles C4'-P-C4' energy: -83.694
flat angles P-C4'-P energy: -57.681
tors. eta vs tors. theta energy: -107.150
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: 1
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -1071.851475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.851475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.803064 (E_RNA)
where:
Base-Base interactions energy: -723.558
where: short stacking energy: -301.209
Base-Backbone interact. energy: 0.170
local terms energy: -355.415032
where:
bonds (distance) C4'-P energy: -62.248
bonds (distance) P-C4' energy: -73.741
flat angles C4'-P-C4' energy: -68.370
flat angles P-C4'-P energy: -54.732
tors. eta vs tors. theta energy: -96.325
Dist. restrs. and SS energy: 6.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -990.353419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.353419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.136265 (E_RNA)
where:
Base-Base interactions energy: -639.499
where: short stacking energy: -259.784
Base-Backbone interact. energy: -1.496
local terms energy: -350.141355
where:
bonds (distance) C4'-P energy: -66.250
bonds (distance) P-C4' energy: -66.224
flat angles C4'-P-C4' energy: -74.295
flat angles P-C4'-P energy: -54.488
tors. eta vs tors. theta energy: -88.884
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: 4
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -960.433195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.433195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.899502 (E_RNA)
where:
Base-Base interactions energy: -650.354
where: short stacking energy: -255.545
Base-Backbone interact. energy: 0.453
local terms energy: -311.998715
where:
bonds (distance) C4'-P energy: -51.396
bonds (distance) P-C4' energy: -54.731
flat angles C4'-P-C4' energy: -76.515
flat angles P-C4'-P energy: -42.299
tors. eta vs tors. theta energy: -87.058
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -858.558947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.558947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.402494 (E_RNA)
where:
Base-Base interactions energy: -568.910
where: short stacking energy: -225.806
Base-Backbone interact. energy: 0.200
local terms energy: -302.692584
where:
bonds (distance) C4'-P energy: -66.545
bonds (distance) P-C4' energy: -60.455
flat angles C4'-P-C4' energy: -56.558
flat angles P-C4'-P energy: -46.165
tors. eta vs tors. theta energy: -72.971
Dist. restrs. and SS energy: 12.844 (S_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: 409
Temperature: 1.350000
Total energy: -850.278616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.278616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.904248 (E_RNA)
where:
Base-Base interactions energy: -545.272
where: short stacking energy: -203.557
Base-Backbone interact. energy: -1.492
local terms energy: -314.139909
where:
bonds (distance) C4'-P energy: -69.809
bonds (distance) P-C4' energy: -75.962
flat angles C4'-P-C4' energy: -69.829
flat angles P-C4'-P energy: -41.614
tors. eta vs tors. theta energy: -56.927
Dist. restrs. and SS energy: 10.626 (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: 2
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1299.675858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.675858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.272847 (E_RNA)
where:
Base-Base interactions energy: -884.928
where: short stacking energy: -358.801
Base-Backbone interact. energy: -1.639
local terms energy: -414.706102
where:
bonds (distance) C4'-P energy: -71.745
bonds (distance) P-C4' energy: -81.316
flat angles C4'-P-C4' energy: -83.178
flat angles P-C4'-P energy: -54.440
tors. eta vs tors. theta energy: -124.027
Dist. restrs. and SS energy: 1.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1233.640635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.640635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.671444 (E_RNA)
where:
Base-Base interactions energy: -832.516
where: short stacking energy: -334.359
Base-Backbone interact. energy: -2.678
local terms energy: -401.477325
where:
bonds (distance) C4'-P energy: -68.314
bonds (distance) P-C4' energy: -75.509
flat angles C4'-P-C4' energy: -96.834
flat angles P-C4'-P energy: -57.429
tors. eta vs tors. theta energy: -103.391
Dist. restrs. and SS energy: 3.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1232.091245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.091245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.098668 (E_RNA)
where:
Base-Base interactions energy: -808.899
where: short stacking energy: -358.876
Base-Backbone interact. energy: -0.630
local terms energy: -424.570220
where:
bonds (distance) C4'-P energy: -73.180
bonds (distance) P-C4' energy: -75.439
flat angles C4'-P-C4' energy: -82.701
flat angles P-C4'-P energy: -65.310
tors. eta vs tors. theta energy: -127.939
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1196.737037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.737037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.476146 (E_RNA)
where:
Base-Base interactions energy: -801.919
where: short stacking energy: -303.103
Base-Backbone interact. energy: -2.567
local terms energy: -397.990440
where:
bonds (distance) C4'-P energy: -74.286
bonds (distance) P-C4' energy: -83.685
flat angles C4'-P-C4' energy: -78.558
flat angles P-C4'-P energy: -53.625
tors. eta vs tors. theta energy: -107.837
Dist. restrs. and SS energy: 5.739 (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: 5
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1119.516722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.516722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.375189 (E_RNA)
where:
Base-Base interactions energy: -724.415
where: short stacking energy: -289.697
Base-Backbone interact. energy: -0.756
local terms energy: -396.204167
where:
bonds (distance) C4'-P energy: -74.859
bonds (distance) P-C4' energy: -74.018
flat angles C4'-P-C4' energy: -84.009
flat angles P-C4'-P energy: -62.335
tors. eta vs tors. theta energy: -100.983
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -1044.579779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.579779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.160897 (E_RNA)
where:
Base-Base interactions energy: -688.978
where: short stacking energy: -280.794
Base-Backbone interact. energy: 0.186
local terms energy: -363.368852
where:
bonds (distance) C4'-P energy: -67.941
bonds (distance) P-C4' energy: -81.514
flat angles C4'-P-C4' energy: -84.082
flat angles P-C4'-P energy: -38.450
tors. eta vs tors. theta energy: -91.382
Dist. restrs. and SS energy: 7.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -1048.435300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.435300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.152177 (E_RNA)
where:
Base-Base interactions energy: -697.506
where: short stacking energy: -305.320
Base-Backbone interact. energy: 2.197
local terms energy: -360.843452
where:
bonds (distance) C4'-P energy: -73.850
bonds (distance) P-C4' energy: -65.743
flat angles C4'-P-C4' energy: -60.364
flat angles P-C4'-P energy: -53.490
tors. eta vs tors. theta energy: -107.396
Dist. restrs. and SS energy: 7.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -961.984658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.984658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.871288 (E_RNA)
where:
Base-Base interactions energy: -622.870
where: short stacking energy: -257.337
Base-Backbone interact. energy: -1.317
local terms energy: -339.684066
where:
bonds (distance) C4'-P energy: -65.891
bonds (distance) P-C4' energy: -57.211
flat angles C4'-P-C4' energy: -79.121
flat angles P-C4'-P energy: -54.275
tors. eta vs tors. theta energy: -83.186
Dist. restrs. and SS energy: 1.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -875.454806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.454806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.338729 (E_RNA)
where:
Base-Base interactions energy: -569.068
where: short stacking energy: -244.371
Base-Backbone interact. energy: -1.412
local terms energy: -308.858767
where:
bonds (distance) C4'-P energy: -57.941
bonds (distance) P-C4' energy: -48.572
flat angles C4'-P-C4' energy: -74.774
flat angles P-C4'-P energy: -45.894
tors. eta vs tors. theta energy: -81.678
Dist. restrs. and SS energy: 3.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -813.275454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.275454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.182408 (E_RNA)
where:
Base-Base interactions energy: -538.025
where: short stacking energy: -207.927
Base-Backbone interact. energy: -1.302
local terms energy: -277.856044
where:
bonds (distance) C4'-P energy: -42.172
bonds (distance) P-C4' energy: -54.852
flat angles C4'-P-C4' energy: -80.804
flat angles P-C4'-P energy: -31.860
tors. eta vs tors. theta energy: -68.169
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: 2
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1304.736614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.736614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.836457 (E_RNA)
where:
Base-Base interactions energy: -878.678
where: short stacking energy: -368.231
Base-Backbone interact. energy: 0.236
local terms energy: -428.394437
where:
bonds (distance) C4'-P energy: -71.777
bonds (distance) P-C4' energy: -77.168
flat angles C4'-P-C4' energy: -91.229
flat angles P-C4'-P energy: -57.843
tors. eta vs tors. theta energy: -130.377
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: 2, replica: 7
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1240.603555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.603555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.240975 (E_RNA)
where:
Base-Base interactions energy: -809.476
where: short stacking energy: -341.177
Base-Backbone interact. energy: 0.156
local terms energy: -432.921536
where:
bonds (distance) C4'-P energy: -74.543
bonds (distance) P-C4' energy: -81.289
flat angles C4'-P-C4' energy: -93.440
flat angles P-C4'-P energy: -59.154
tors. eta vs tors. theta energy: -124.495
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: 3, replica: 3
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1182.031505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.031505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.111507 (E_RNA)
where:
Base-Base interactions energy: -785.789
where: short stacking energy: -314.611
Base-Backbone interact. energy: -0.809
local terms energy: -396.514133
where:
bonds (distance) C4'-P energy: -78.804
bonds (distance) P-C4' energy: -73.628
flat angles C4'-P-C4' energy: -93.410
flat angles P-C4'-P energy: -44.110
tors. eta vs tors. theta energy: -106.563
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: 4, replica: 9
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1167.942603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.942603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.386692 (E_RNA)
where:
Base-Base interactions energy: -782.388
where: short stacking energy: -303.840
Base-Backbone interact. energy: 0.754
local terms energy: -387.753013
where:
bonds (distance) C4'-P energy: -70.922
bonds (distance) P-C4' energy: -75.447
flat angles C4'-P-C4' energy: -85.489
flat angles P-C4'-P energy: -55.424
tors. eta vs tors. theta energy: -100.472
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -1156.665809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.665809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.785966 (E_RNA)
where:
Base-Base interactions energy: -754.384
where: short stacking energy: -338.399
Base-Backbone interact. energy: -0.307
local terms energy: -403.095001
where:
bonds (distance) C4'-P energy: -66.151
bonds (distance) P-C4' energy: -75.199
flat angles C4'-P-C4' energy: -83.012
flat angles P-C4'-P energy: -53.838
tors. eta vs tors. theta energy: -124.896
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: 6, replica: 8
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -1070.743686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.743686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.507486 (E_RNA)
where:
Base-Base interactions energy: -713.010
where: short stacking energy: -285.681
Base-Backbone interact. energy: 0.217
local terms energy: -364.714558
where:
bonds (distance) C4'-P energy: -83.200
bonds (distance) P-C4' energy: -58.651
flat angles C4'-P-C4' energy: -83.088
flat angles P-C4'-P energy: -40.100
tors. eta vs tors. theta energy: -99.675
Dist. restrs. and SS energy: 6.764 (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: 1
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -996.107415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.107415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.543452 (E_RNA)
where:
Base-Base interactions energy: -653.872
where: short stacking energy: -269.508
Base-Backbone interact. energy: -2.240
local terms energy: -353.431146
where:
bonds (distance) C4'-P energy: -77.951
bonds (distance) P-C4' energy: -53.400
flat angles C4'-P-C4' energy: -68.578
flat angles P-C4'-P energy: -63.934
tors. eta vs tors. theta energy: -89.569
Dist. restrs. and SS energy: 13.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -910.603599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.603599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.332038 (E_RNA)
where:
Base-Base interactions energy: -594.022
where: short stacking energy: -252.364
Base-Backbone interact. energy: -0.086
local terms energy: -327.224295
where:
bonds (distance) C4'-P energy: -70.185
bonds (distance) P-C4' energy: -52.941
flat angles C4'-P-C4' energy: -70.687
flat angles P-C4'-P energy: -48.734
tors. eta vs tors. theta energy: -84.677
Dist. restrs. and SS energy: 10.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -939.698542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.698542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.450307 (E_RNA)
where:
Base-Base interactions energy: -636.847
where: short stacking energy: -253.498
Base-Backbone interact. energy: 4.263
local terms energy: -309.866436
where:
bonds (distance) C4'-P energy: -53.944
bonds (distance) P-C4' energy: -57.021
flat angles C4'-P-C4' energy: -77.151
flat angles P-C4'-P energy: -41.360
tors. eta vs tors. theta energy: -80.389
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -825.800228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.800228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.264788 (E_RNA)
where:
Base-Base interactions energy: -515.741
where: short stacking energy: -204.982
Base-Backbone interact. energy: 0.102
local terms energy: -315.625689
where:
bonds (distance) C4'-P energy: -61.156
bonds (distance) P-C4' energy: -72.551
flat angles C4'-P-C4' energy: -71.948
flat angles P-C4'-P energy: -40.121
tors. eta vs tors. theta energy: -69.851
Dist. restrs. and SS energy: 5.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1290.516471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.516471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.148423 (E_RNA)
where:
Base-Base interactions energy: -860.803
where: short stacking energy: -367.788
Base-Backbone interact. energy: -0.655
local terms energy: -430.689759
where:
bonds (distance) C4'-P energy: -69.002
bonds (distance) P-C4' energy: -85.163
flat angles C4'-P-C4' energy: -88.608
flat angles P-C4'-P energy: -58.112
tors. eta vs tors. theta energy: -129.805
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1215.805828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.805828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.131397 (E_RNA)
where:
Base-Base interactions energy: -793.520
where: short stacking energy: -346.176
Base-Backbone interact. energy: -1.024
local terms energy: -422.587825
where:
bonds (distance) C4'-P energy: -70.501
bonds (distance) P-C4' energy: -79.045
flat angles C4'-P-C4' energy: -88.434
flat angles P-C4'-P energy: -64.810
tors. eta vs tors. theta energy: -119.798
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: 3, replica: 3
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1193.439221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.439221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.921168 (E_RNA)
where:
Base-Base interactions energy: -802.128
where: short stacking energy: -323.032
Base-Backbone interact. energy: -1.266
local terms energy: -391.527617
where:
bonds (distance) C4'-P energy: -69.394
bonds (distance) P-C4' energy: -78.854
flat angles C4'-P-C4' energy: -75.948
flat angles P-C4'-P energy: -61.410
tors. eta vs tors. theta energy: -105.921
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1166.436055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.436055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.362474 (E_RNA)
where:
Base-Base interactions energy: -789.651
where: short stacking energy: -325.682
Base-Backbone interact. energy: 0.205
local terms energy: -378.916053
where:
bonds (distance) C4'-P energy: -70.099
bonds (distance) P-C4' energy: -80.677
flat angles C4'-P-C4' energy: -72.484
flat angles P-C4'-P energy: -52.953
tors. eta vs tors. theta energy: -102.704
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -1131.491442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.491442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.532909 (E_RNA)
where:
Base-Base interactions energy: -768.341
where: short stacking energy: -313.986
Base-Backbone interact. energy: -0.368
local terms energy: -364.823223
where:
bonds (distance) C4'-P energy: -64.140
bonds (distance) P-C4' energy: -79.101
flat angles C4'-P-C4' energy: -74.223
flat angles P-C4'-P energy: -42.314
tors. eta vs tors. theta energy: -105.045
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -1055.245196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.245196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.979461 (E_RNA)
where:
Base-Base interactions energy: -702.896
where: short stacking energy: -270.773
Base-Backbone interact. energy: -1.569
local terms energy: -351.514368
where:
bonds (distance) C4'-P energy: -72.175
bonds (distance) P-C4' energy: -57.532
flat angles C4'-P-C4' energy: -78.393
flat angles P-C4'-P energy: -48.972
tors. eta vs tors. theta energy: -94.443
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: 1
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -968.517389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.517389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.697372 (E_RNA)
where:
Base-Base interactions energy: -638.449
where: short stacking energy: -249.379
Base-Backbone interact. energy: -1.627
local terms energy: -335.621482
where:
bonds (distance) C4'-P energy: -58.611
bonds (distance) P-C4' energy: -63.949
flat angles C4'-P-C4' energy: -90.485
flat angles P-C4'-P energy: -42.002
tors. eta vs tors. theta energy: -80.574
Dist. restrs. and SS energy: 7.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -874.968591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.968591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.540916 (E_RNA)
where:
Base-Base interactions energy: -573.382
where: short stacking energy: -235.808
Base-Backbone interact. energy: -1.010
local terms energy: -307.149190
where:
bonds (distance) C4'-P energy: -66.099
bonds (distance) P-C4' energy: -62.453
flat angles C4'-P-C4' energy: -64.903
flat angles P-C4'-P energy: -53.889
tors. eta vs tors. theta energy: -59.805
Dist. restrs. and SS energy: 6.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -899.375888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.375888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.844708 (E_RNA)
where:
Base-Base interactions energy: -589.017
where: short stacking energy: -247.609
Base-Backbone interact. energy: -1.717
local terms energy: -310.110588
where:
bonds (distance) C4'-P energy: -57.485
bonds (distance) P-C4' energy: -69.054
flat angles C4'-P-C4' energy: -66.847
flat angles P-C4'-P energy: -41.871
tors. eta vs tors. theta energy: -74.854
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -792.759778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.759778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.850279 (E_RNA)
where:
Base-Base interactions energy: -495.636
where: short stacking energy: -193.935
Base-Backbone interact. energy: -1.398
local terms energy: -302.816080
where:
bonds (distance) C4'-P energy: -72.834
bonds (distance) P-C4' energy: -62.376
flat angles C4'-P-C4' energy: -67.982
flat angles P-C4'-P energy: -38.625
tors. eta vs tors. theta energy: -61.000
Dist. restrs. and SS energy: 7.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1302.744993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.744993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.932217 (E_RNA)
where:
Base-Base interactions energy: -861.765
where: short stacking energy: -364.025
Base-Backbone interact. energy: -0.595
local terms energy: -441.572499
where:
bonds (distance) C4'-P energy: -84.297
bonds (distance) P-C4' energy: -75.378
flat angles C4'-P-C4' energy: -97.460
flat angles P-C4'-P energy: -55.512
tors. eta vs tors. theta energy: -128.925
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: 2, replica: 7
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1199.429549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.429549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.893304 (E_RNA)
where:
Base-Base interactions energy: -787.054
where: short stacking energy: -345.412
Base-Backbone interact. energy: -0.820
local terms energy: -412.019016
where:
bonds (distance) C4'-P energy: -67.300
bonds (distance) P-C4' energy: -74.622
flat angles C4'-P-C4' energy: -91.538
flat angles P-C4'-P energy: -64.455
tors. eta vs tors. theta energy: -114.104
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: 3, replica: 3
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -1186.708061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.708061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.801802 (E_RNA)
where:
Base-Base interactions energy: -788.104
where: short stacking energy: -305.600
Base-Backbone interact. energy: -2.940
local terms energy: -396.757931
where:
bonds (distance) C4'-P energy: -73.510
bonds (distance) P-C4' energy: -74.887
flat angles C4'-P-C4' energy: -83.580
flat angles P-C4'-P energy: -63.229
tors. eta vs tors. theta energy: -101.551
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: 4, replica: 5
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1141.426001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.426001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.590183 (E_RNA)
where:
Base-Base interactions energy: -752.068
where: short stacking energy: -320.439
Base-Backbone interact. energy: -0.542
local terms energy: -389.980265
where:
bonds (distance) C4'-P energy: -78.520
bonds (distance) P-C4' energy: -63.720
flat angles C4'-P-C4' energy: -87.817
flat angles P-C4'-P energy: -57.117
tors. eta vs tors. theta energy: -102.806
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: 9
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1134.041721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.041721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.603059 (E_RNA)
where:
Base-Base interactions energy: -755.265
where: short stacking energy: -305.310
Base-Backbone interact. energy: 0.526
local terms energy: -380.864959
where:
bonds (distance) C4'-P energy: -68.906
bonds (distance) P-C4' energy: -65.194
flat angles C4'-P-C4' energy: -79.727
flat angles P-C4'-P energy: -65.813
tors. eta vs tors. theta energy: -101.225
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -1054.130817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.130817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.098043 (E_RNA)
where:
Base-Base interactions energy: -697.907
where: short stacking energy: -291.300
Base-Backbone interact. energy: -0.137
local terms energy: -358.054438
where:
bonds (distance) C4'-P energy: -62.030
bonds (distance) P-C4' energy: -67.246
flat angles C4'-P-C4' energy: -76.049
flat angles P-C4'-P energy: -57.088
tors. eta vs tors. theta energy: -95.641
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -957.607128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.607128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.746806 (E_RNA)
where:
Base-Base interactions energy: -627.713
where: short stacking energy: -240.480
Base-Backbone interact. energy: -1.547
local terms energy: -334.486694
where:
bonds (distance) C4'-P energy: -67.257
bonds (distance) P-C4' energy: -67.278
flat angles C4'-P-C4' energy: -73.699
flat angles P-C4'-P energy: -48.517
tors. eta vs tors. theta energy: -77.736
Dist. restrs. and SS energy: 6.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -908.064835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.064835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.419102 (E_RNA)
where:
Base-Base interactions energy: -595.350
where: short stacking energy: -248.306
Base-Backbone interact. energy: -0.781
local terms energy: -315.287977
where:
bonds (distance) C4'-P energy: -68.705
bonds (distance) P-C4' energy: -49.414
flat angles C4'-P-C4' energy: -73.586
flat angles P-C4'-P energy: -40.437
tors. eta vs tors. theta energy: -83.146
Dist. restrs. and SS energy: 3.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -870.096448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.096448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.997064 (E_RNA)
where:
Base-Base interactions energy: -582.759
where: short stacking energy: -237.499
Base-Backbone interact. energy: 3.383
local terms energy: -295.620478
where:
bonds (distance) C4'-P energy: -51.026
bonds (distance) P-C4' energy: -65.736
flat angles C4'-P-C4' energy: -62.750
flat angles P-C4'-P energy: -37.982
tors. eta vs tors. theta energy: -78.126
Dist. restrs. and SS energy: 4.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -844.699861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.699861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.462417 (E_RNA)
where:
Base-Base interactions energy: -542.093
where: short stacking energy: -205.303
Base-Backbone interact. energy: 0.068
local terms energy: -310.437888
where:
bonds (distance) C4'-P energy: -68.564
bonds (distance) P-C4' energy: -72.579
flat angles C4'-P-C4' energy: -57.732
flat angles P-C4'-P energy: -46.792
tors. eta vs tors. theta energy: -64.770
Dist. restrs. and SS energy: 7.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1302.364029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.364029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.115677 (E_RNA)
where:
Base-Base interactions energy: -857.631
where: short stacking energy: -374.935
Base-Backbone interact. energy: -1.479
local terms energy: -445.006094
where:
bonds (distance) C4'-P energy: -80.593
bonds (distance) P-C4' energy: -74.860
flat angles C4'-P-C4' energy: -94.885
flat angles P-C4'-P energy: -59.175
tors. eta vs tors. theta energy: -135.493
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: 2, replica: 7
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1219.538219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.538219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.963579 (E_RNA)
where:
Base-Base interactions energy: -810.187
where: short stacking energy: -366.225
Base-Backbone interact. energy: -1.814
local terms energy: -409.962533
where:
bonds (distance) C4'-P energy: -70.058
bonds (distance) P-C4' energy: -76.015
flat angles C4'-P-C4' energy: -81.986
flat angles P-C4'-P energy: -66.604
tors. eta vs tors. theta energy: -115.300
Dist. restrs. and SS energy: 2.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1212.922264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.922264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.106443 (E_RNA)
where:
Base-Base interactions energy: -804.909
where: short stacking energy: -338.825
Base-Backbone interact. energy: 2.946
local terms energy: -412.143464
where:
bonds (distance) C4'-P energy: -81.541
bonds (distance) P-C4' energy: -80.806
flat angles C4'-P-C4' energy: -88.473
flat angles P-C4'-P energy: -51.778
tors. eta vs tors. theta energy: -109.546
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: 4, replica: 5
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -1173.930739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.930739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.667039 (E_RNA)
where:
Base-Base interactions energy: -758.211
where: short stacking energy: -332.034
Base-Backbone interact. energy: -0.074
local terms energy: -416.381836
where:
bonds (distance) C4'-P energy: -75.147
bonds (distance) P-C4' energy: -83.626
flat angles C4'-P-C4' energy: -88.091
flat angles P-C4'-P energy: -55.288
tors. eta vs tors. theta energy: -114.230
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1103.503535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.503535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.634157 (E_RNA)
where:
Base-Base interactions energy: -725.497
where: short stacking energy: -287.784
Base-Backbone interact. energy: -1.868
local terms energy: -377.269094
where:
bonds (distance) C4'-P energy: -70.057
bonds (distance) P-C4' energy: -58.810
flat angles C4'-P-C4' energy: -96.307
flat angles P-C4'-P energy: -58.038
tors. eta vs tors. theta energy: -94.057
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: 6, replica: 8
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -1063.869876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.869876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.221847 (E_RNA)
where:
Base-Base interactions energy: -708.633
where: short stacking energy: -294.933
Base-Backbone interact. energy: -0.786
local terms energy: -355.803412
where:
bonds (distance) C4'-P energy: -59.757
bonds (distance) P-C4' energy: -74.366
flat angles C4'-P-C4' energy: -83.849
flat angles P-C4'-P energy: -40.723
tors. eta vs tors. theta energy: -97.108
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: 7, replica: 4
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -925.084538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.084538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.500435 (E_RNA)
where:
Base-Base interactions energy: -589.575
where: short stacking energy: -243.459
Base-Backbone interact. energy: -1.229
local terms energy: -335.695680
where:
bonds (distance) C4'-P energy: -75.274
bonds (distance) P-C4' energy: -50.453
flat angles C4'-P-C4' energy: -65.126
flat angles P-C4'-P energy: -59.508
tors. eta vs tors. theta energy: -85.335
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -929.907485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.907485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.697885 (E_RNA)
where:
Base-Base interactions energy: -603.819
where: short stacking energy: -224.902
Base-Backbone interact. energy: -1.562
local terms energy: -335.317542
where:
bonds (distance) C4'-P energy: -72.566
bonds (distance) P-C4' energy: -75.789
flat angles C4'-P-C4' energy: -61.091
flat angles P-C4'-P energy: -48.690
tors. eta vs tors. theta energy: -77.182
Dist. restrs. and SS energy: 10.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -858.643755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.643755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.553370 (E_RNA)
where:
Base-Base interactions energy: -559.558
where: short stacking energy: -227.563
Base-Backbone interact. energy: 1.105
local terms energy: -304.099446
where:
bonds (distance) C4'-P energy: -70.144
bonds (distance) P-C4' energy: -64.501
flat angles C4'-P-C4' energy: -67.491
flat angles P-C4'-P energy: -34.752
tors. eta vs tors. theta energy: -67.212
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -847.398744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.398744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.095834 (E_RNA)
where:
Base-Base interactions energy: -536.899
where: short stacking energy: -218.426
Base-Backbone interact. energy: -0.162
local terms energy: -321.034698
where:
bonds (distance) C4'-P energy: -62.620
bonds (distance) P-C4' energy: -71.244
flat angles C4'-P-C4' energy: -69.416
flat angles P-C4'-P energy: -45.582
tors. eta vs tors. theta energy: -72.172
Dist. restrs. and SS energy: 10.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1294.739583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.739583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.673414 (E_RNA)
where:
Base-Base interactions energy: -882.224
where: short stacking energy: -370.621
Base-Backbone interact. energy: -0.013
local terms energy: -414.436375
where:
bonds (distance) C4'-P energy: -71.382
bonds (distance) P-C4' energy: -86.859
flat angles C4'-P-C4' energy: -78.506
flat angles P-C4'-P energy: -58.291
tors. eta vs tors. theta energy: -119.398
Dist. restrs. and SS energy: 1.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1241.180372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.180372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.389446 (E_RNA)
where:
Base-Base interactions energy: -824.068
where: short stacking energy: -354.212
Base-Backbone interact. energy: -0.874
local terms energy: -417.447469
where:
bonds (distance) C4'-P energy: -68.234
bonds (distance) P-C4' energy: -81.129
flat angles C4'-P-C4' energy: -80.960
flat angles P-C4'-P energy: -61.360
tors. eta vs tors. theta energy: -125.764
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1223.238244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.238244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.031294 (E_RNA)
where:
Base-Base interactions energy: -830.749
where: short stacking energy: -322.334
Base-Backbone interact. energy: -0.505
local terms energy: -393.777579
where:
bonds (distance) C4'-P energy: -77.733
bonds (distance) P-C4' energy: -59.812
flat angles C4'-P-C4' energy: -84.100
flat angles P-C4'-P energy: -64.773
tors. eta vs tors. theta energy: -107.359
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: 4, replica: 5
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1185.197884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.197884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.823996 (E_RNA)
where:
Base-Base interactions energy: -785.934
where: short stacking energy: -331.090
Base-Backbone interact. energy: 0.382
local terms energy: -400.271941
where:
bonds (distance) C4'-P energy: -63.871
bonds (distance) P-C4' energy: -80.161
flat angles C4'-P-C4' energy: -85.608
flat angles P-C4'-P energy: -55.229
tors. eta vs tors. theta energy: -115.403
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1135.347401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.347401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.427070 (E_RNA)
where:
Base-Base interactions energy: -772.515
where: short stacking energy: -304.921
Base-Backbone interact. energy: -1.407
local terms energy: -363.504462
where:
bonds (distance) C4'-P energy: -56.992
bonds (distance) P-C4' energy: -78.727
flat angles C4'-P-C4' energy: -74.715
flat angles P-C4'-P energy: -50.671
tors. eta vs tors. theta energy: -102.400
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: 6, replica: 8
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -1048.950121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.950121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.805178 (E_RNA)
where:
Base-Base interactions energy: -707.526
where: short stacking energy: -289.719
Base-Backbone interact. energy: -0.531
local terms energy: -342.747508
where:
bonds (distance) C4'-P energy: -66.794
bonds (distance) P-C4' energy: -62.070
flat angles C4'-P-C4' energy: -74.901
flat angles P-C4'-P energy: -43.923
tors. eta vs tors. theta energy: -95.058
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -955.633892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.633892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.471427 (E_RNA)
where:
Base-Base interactions energy: -623.610
where: short stacking energy: -256.291
Base-Backbone interact. energy: 0.481
local terms energy: -336.341779
where:
bonds (distance) C4'-P energy: -70.258
bonds (distance) P-C4' energy: -72.565
flat angles C4'-P-C4' energy: -64.543
flat angles P-C4'-P energy: -46.111
tors. eta vs tors. theta energy: -82.865
Dist. restrs. and SS energy: 3.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -914.418443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.418443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.328634 (E_RNA)
where:
Base-Base interactions energy: -610.773
where: short stacking energy: -249.653
Base-Backbone interact. energy: -3.294
local terms energy: -310.262119
where:
bonds (distance) C4'-P energy: -73.825
bonds (distance) P-C4' energy: -49.737
flat angles C4'-P-C4' energy: -73.990
flat angles P-C4'-P energy: -43.819
tors. eta vs tors. theta energy: -68.890
Dist. restrs. and SS energy: 9.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -834.161377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.161377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.151850 (E_RNA)
where:
Base-Base interactions energy: -559.630
where: short stacking energy: -229.066
Base-Backbone interact. energy: 0.036
local terms energy: -279.557179
where:
bonds (distance) C4'-P energy: -56.194
bonds (distance) P-C4' energy: -64.763
flat angles C4'-P-C4' energy: -54.995
flat angles P-C4'-P energy: -29.973
tors. eta vs tors. theta energy: -73.632
Dist. restrs. and SS energy: 4.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -795.872869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.872869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.431102 (E_RNA)
where:
Base-Base interactions energy: -524.217
where: short stacking energy: -210.573
Base-Backbone interact. energy: 2.730
local terms energy: -279.943757
where:
bonds (distance) C4'-P energy: -58.808
bonds (distance) P-C4' energy: -57.327
flat angles C4'-P-C4' energy: -61.303
flat angles P-C4'-P energy: -44.164
tors. eta vs tors. theta energy: -58.341
Dist. restrs. and SS energy: 5.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1322.843779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.843779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.352232 (E_RNA)
where:
Base-Base interactions energy: -864.549
where: short stacking energy: -375.030
Base-Backbone interact. energy: 0.919
local terms energy: -460.721664
where:
bonds (distance) C4'-P energy: -85.886
bonds (distance) P-C4' energy: -79.272
flat angles C4'-P-C4' energy: -88.176
flat angles P-C4'-P energy: -70.480
tors. eta vs tors. theta energy: -136.907
Dist. restrs. and SS energy: 1.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1243.087594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.087594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.220437 (E_RNA)
where:
Base-Base interactions energy: -828.644
where: short stacking energy: -356.572
Base-Backbone interact. energy: 0.134
local terms energy: -416.711212
where:
bonds (distance) C4'-P energy: -78.725
bonds (distance) P-C4' energy: -84.774
flat angles C4'-P-C4' energy: -81.491
flat angles P-C4'-P energy: -49.064
tors. eta vs tors. theta energy: -122.657
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1217.557076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.557076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.172699 (E_RNA)
where:
Base-Base interactions energy: -811.988
where: short stacking energy: -322.750
Base-Backbone interact. energy: -1.094
local terms energy: -405.090155
where:
bonds (distance) C4'-P energy: -72.755
bonds (distance) P-C4' energy: -75.562
flat angles C4'-P-C4' energy: -83.403
flat angles P-C4'-P energy: -62.584
tors. eta vs tors. theta energy: -110.786
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: 5
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1171.712882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.712882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.443874 (E_RNA)
where:
Base-Base interactions energy: -774.001
where: short stacking energy: -323.779
Base-Backbone interact. energy: 0.478
local terms energy: -398.920743
where:
bonds (distance) C4'-P energy: -68.208
bonds (distance) P-C4' energy: -76.942
flat angles C4'-P-C4' energy: -84.592
flat angles P-C4'-P energy: -68.627
tors. eta vs tors. theta energy: -100.551
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: 9
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -1139.881743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.881743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.098052 (E_RNA)
where:
Base-Base interactions energy: -773.575
where: short stacking energy: -312.568
Base-Backbone interact. energy: -0.486
local terms energy: -367.036569
where:
bonds (distance) C4'-P energy: -72.979
bonds (distance) P-C4' energy: -68.660
flat angles C4'-P-C4' energy: -79.183
flat angles P-C4'-P energy: -43.132
tors. eta vs tors. theta energy: -103.083
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -1059.493043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.493043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.508110 (E_RNA)
where:
Base-Base interactions energy: -683.118
where: short stacking energy: -268.404
Base-Backbone interact. energy: -0.098
local terms energy: -377.291815
where:
bonds (distance) C4'-P energy: -62.129
bonds (distance) P-C4' energy: -83.031
flat angles C4'-P-C4' energy: -79.824
flat angles P-C4'-P energy: -54.529
tors. eta vs tors. theta energy: -97.778
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -942.007290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.007290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.745893 (E_RNA)
where:
Base-Base interactions energy: -605.075
where: short stacking energy: -250.621
Base-Backbone interact. energy: 0.421
local terms energy: -338.092228
where:
bonds (distance) C4'-P energy: -68.614
bonds (distance) P-C4' energy: -79.526
flat angles C4'-P-C4' energy: -64.764
flat angles P-C4'-P energy: -51.768
tors. eta vs tors. theta energy: -73.420
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: 416
Temperature: 1.250000
Total energy: -948.315966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.315966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.797349 (E_RNA)
where:
Base-Base interactions energy: -613.029
where: short stacking energy: -245.068
Base-Backbone interact. energy: -0.099
local terms energy: -342.669815
where:
bonds (distance) C4'-P energy: -70.491
bonds (distance) P-C4' energy: -83.455
flat angles C4'-P-C4' energy: -65.760
flat angles P-C4'-P energy: -46.860
tors. eta vs tors. theta energy: -76.104
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: 9, replica: 10
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -875.431297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.431297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.196930 (E_RNA)
where:
Base-Base interactions energy: -572.598
where: short stacking energy: -234.193
Base-Backbone interact. energy: 1.346
local terms energy: -307.944665
where:
bonds (distance) C4'-P energy: -52.321
bonds (distance) P-C4' energy: -72.118
flat angles C4'-P-C4' energy: -63.942
flat angles P-C4'-P energy: -42.363
tors. eta vs tors. theta energy: -77.200
Dist. restrs. and SS energy: 3.766 (S_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: 416
Temperature: 1.350000
Total energy: -803.011787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.011787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.384378 (E_RNA)
where:
Base-Base interactions energy: -522.309
where: short stacking energy: -194.569
Base-Backbone interact. energy: -0.207
local terms energy: -283.869096
where:
bonds (distance) C4'-P energy: -69.287
bonds (distance) P-C4' energy: -58.681
flat angles C4'-P-C4' energy: -68.100
flat angles P-C4'-P energy: -30.050
tors. eta vs tors. theta energy: -57.751
Dist. restrs. and SS energy: 3.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1319.190283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.190283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.896278 (E_RNA)
where:
Base-Base interactions energy: -870.452
where: short stacking energy: -370.128
Base-Backbone interact. energy: -0.318
local terms energy: -450.126193
where:
bonds (distance) C4'-P energy: -79.749
bonds (distance) P-C4' energy: -82.567
flat angles C4'-P-C4' energy: -87.152
flat angles P-C4'-P energy: -70.912
tors. eta vs tors. theta energy: -129.747
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1269.558567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.558567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.308423 (E_RNA)
where:
Base-Base interactions energy: -830.635
where: short stacking energy: -362.149
Base-Backbone interact. energy: -1.330
local terms energy: -438.343183
where:
bonds (distance) C4'-P energy: -78.225
bonds (distance) P-C4' energy: -83.856
flat angles C4'-P-C4' energy: -91.601
flat angles P-C4'-P energy: -63.998
tors. eta vs tors. theta energy: -120.663
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: 417
Temperature: 1.000000
Total energy: -1186.576567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.576567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.707358 (E_RNA)
where:
Base-Base interactions energy: -796.977
where: short stacking energy: -335.223
Base-Backbone interact. energy: -1.196
local terms energy: -390.534124
where:
bonds (distance) C4'-P energy: -76.855
bonds (distance) P-C4' energy: -67.074
flat angles C4'-P-C4' energy: -84.911
flat angles P-C4'-P energy: -56.767
tors. eta vs tors. theta energy: -104.928
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: 4, replica: 9
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1132.279846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.279846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.370071 (E_RNA)
where:
Base-Base interactions energy: -755.503
where: short stacking energy: -312.548
Base-Backbone interact. energy: -0.512
local terms energy: -377.354796
where:
bonds (distance) C4'-P energy: -61.121
bonds (distance) P-C4' energy: -66.065
flat angles C4'-P-C4' energy: -88.435
flat angles P-C4'-P energy: -58.307
tors. eta vs tors. theta energy: -103.427
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1128.637389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.637389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.160458 (E_RNA)
where:
Base-Base interactions energy: -732.129
where: short stacking energy: -314.746
Base-Backbone interact. energy: -1.125
local terms energy: -399.906303
where:
bonds (distance) C4'-P energy: -73.991
bonds (distance) P-C4' energy: -68.667
flat angles C4'-P-C4' energy: -82.049
flat angles P-C4'-P energy: -61.139
tors. eta vs tors. theta energy: -114.060
Dist. restrs. and SS energy: 4.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -995.367849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.367849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.407885 (E_RNA)
where:
Base-Base interactions energy: -644.345
where: short stacking energy: -285.331
Base-Backbone interact. energy: -1.367
local terms energy: -350.695880
where:
bonds (distance) C4'-P energy: -65.711
bonds (distance) P-C4' energy: -76.053
flat angles C4'-P-C4' energy: -82.745
flat angles P-C4'-P energy: -38.865
tors. eta vs tors. theta energy: -87.322
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: 417
Temperature: 1.200000
Total energy: -996.453283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.453283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.091194 (E_RNA)
where:
Base-Base interactions energy: -667.438
where: short stacking energy: -257.478
Base-Backbone interact. energy: -1.964
local terms energy: -328.689730
where:
bonds (distance) C4'-P energy: -59.182
bonds (distance) P-C4' energy: -70.609
flat angles C4'-P-C4' energy: -65.416
flat angles P-C4'-P energy: -49.250
tors. eta vs tors. theta energy: -84.234
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -904.663142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.663142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.605227 (E_RNA)
where:
Base-Base interactions energy: -594.156
where: short stacking energy: -239.079
Base-Backbone interact. energy: -1.693
local terms energy: -315.756100
where:
bonds (distance) C4'-P energy: -73.187
bonds (distance) P-C4' energy: -80.964
flat angles C4'-P-C4' energy: -59.964
flat angles P-C4'-P energy: -30.960
tors. eta vs tors. theta energy: -70.681
Dist. restrs. and SS energy: 6.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -855.984666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.984666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.305680 (E_RNA)
where:
Base-Base interactions energy: -559.853
where: short stacking energy: -209.551
Base-Backbone interact. energy: 0.569
local terms energy: -311.021570
where:
bonds (distance) C4'-P energy: -69.707
bonds (distance) P-C4' energy: -60.229
flat angles C4'-P-C4' energy: -68.573
flat angles P-C4'-P energy: -49.207
tors. eta vs tors. theta energy: -63.306
Dist. restrs. and SS energy: 14.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -770.739265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.739265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.986011 (E_RNA)
where:
Base-Base interactions energy: -485.140
where: short stacking energy: -186.331
Base-Backbone interact. energy: 2.017
local terms energy: -292.863002
where:
bonds (distance) C4'-P energy: -70.949
bonds (distance) P-C4' energy: -67.170
flat angles C4'-P-C4' energy: -71.729
flat angles P-C4'-P energy: -31.264
tors. eta vs tors. theta energy: -51.751
Dist. restrs. and SS energy: 5.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1296.356812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.356812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.609762 (E_RNA)
where:
Base-Base interactions energy: -860.631
where: short stacking energy: -375.917
Base-Backbone interact. energy: 0.576
local terms energy: -437.554868
where:
bonds (distance) C4'-P energy: -76.017
bonds (distance) P-C4' energy: -81.687
flat angles C4'-P-C4' energy: -89.360
flat angles P-C4'-P energy: -63.683
tors. eta vs tors. theta energy: -126.807
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1247.329129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.329129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.171300 (E_RNA)
where:
Base-Base interactions energy: -821.845
where: short stacking energy: -355.010
Base-Backbone interact. energy: -0.835
local terms energy: -425.490895
where:
bonds (distance) C4'-P energy: -73.522
bonds (distance) P-C4' energy: -80.036
flat angles C4'-P-C4' energy: -86.574
flat angles P-C4'-P energy: -59.993
tors. eta vs tors. theta energy: -125.365
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: 3, replica: 3
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1184.560216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.560216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.754374 (E_RNA)
where:
Base-Base interactions energy: -775.537
where: short stacking energy: -320.811
Base-Backbone interact. energy: -2.128
local terms energy: -408.089485
where:
bonds (distance) C4'-P energy: -76.620
bonds (distance) P-C4' energy: -80.367
flat angles C4'-P-C4' energy: -83.377
flat angles P-C4'-P energy: -54.707
tors. eta vs tors. theta energy: -113.018
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1166.305398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.305398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.591337 (E_RNA)
where:
Base-Base interactions energy: -791.858
where: short stacking energy: -341.154
Base-Backbone interact. energy: -1.500
local terms energy: -374.233445
where:
bonds (distance) C4'-P energy: -73.248
bonds (distance) P-C4' energy: -63.391
flat angles C4'-P-C4' energy: -72.656
flat angles P-C4'-P energy: -59.750
tors. eta vs tors. theta energy: -105.188
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: 5, replica: 5
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1097.932808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.932808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.328477 (E_RNA)
where:
Base-Base interactions energy: -723.360
where: short stacking energy: -302.413
Base-Backbone interact. energy: -0.577
local terms energy: -375.392049
where:
bonds (distance) C4'-P energy: -70.932
bonds (distance) P-C4' energy: -69.083
flat angles C4'-P-C4' energy: -83.942
flat angles P-C4'-P energy: -52.671
tors. eta vs tors. theta energy: -98.765
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: 6, replica: 4
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -1014.168713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.168713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.018349 (E_RNA)
where:
Base-Base interactions energy: -649.227
where: short stacking energy: -288.404
Base-Backbone interact. energy: 2.421
local terms energy: -369.211846
where:
bonds (distance) C4'-P energy: -66.865
bonds (distance) P-C4' energy: -70.297
flat angles C4'-P-C4' energy: -84.785
flat angles P-C4'-P energy: -57.063
tors. eta vs tors. theta energy: -90.202
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -1035.321855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.321855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.841540 (E_RNA)
where:
Base-Base interactions energy: -678.062
where: short stacking energy: -271.833
Base-Backbone interact. energy: -1.262
local terms energy: -357.517111
where:
bonds (distance) C4'-P energy: -71.140
bonds (distance) P-C4' energy: -74.495
flat angles C4'-P-C4' energy: -73.115
flat angles P-C4'-P energy: -45.428
tors. eta vs tors. theta energy: -93.338
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -892.487973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.487973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.830170 (E_RNA)
where:
Base-Base interactions energy: -567.306
where: short stacking energy: -227.413
Base-Backbone interact. energy: -1.356
local terms energy: -331.167623
where:
bonds (distance) C4'-P energy: -70.488
bonds (distance) P-C4' energy: -68.077
flat angles C4'-P-C4' energy: -67.434
flat angles P-C4'-P energy: -56.838
tors. eta vs tors. theta energy: -68.331
Dist. restrs. and SS energy: 7.342 (S_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: 418
Temperature: 1.300000
Total energy: -874.279012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.279012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.584974 (E_RNA)
where:
Base-Base interactions energy: -568.014
where: short stacking energy: -235.601
Base-Backbone interact. energy: 0.182
local terms energy: -317.752626
where:
bonds (distance) C4'-P energy: -62.103
bonds (distance) P-C4' energy: -74.904
flat angles C4'-P-C4' energy: -73.896
flat angles P-C4'-P energy: -38.576
tors. eta vs tors. theta energy: -68.274
Dist. restrs. and SS energy: 11.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -823.335660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.335660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.663904 (E_RNA)
where:
Base-Base interactions energy: -552.158
where: short stacking energy: -233.139
Base-Backbone interact. energy: 1.762
local terms energy: -290.267062
where:
bonds (distance) C4'-P energy: -61.160
bonds (distance) P-C4' energy: -58.027
flat angles C4'-P-C4' energy: -69.760
flat angles P-C4'-P energy: -47.622
tors. eta vs tors. theta energy: -53.698
Dist. restrs. and SS energy: 17.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1318.525172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.525172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.670096 (E_RNA)
where:
Base-Base interactions energy: -881.310
where: short stacking energy: -378.933
Base-Backbone interact. energy: -1.027
local terms energy: -438.332298
where:
bonds (distance) C4'-P energy: -81.421
bonds (distance) P-C4' energy: -73.613
flat angles C4'-P-C4' energy: -92.844
flat angles P-C4'-P energy: -57.673
tors. eta vs tors. theta energy: -132.781
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1248.057072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.057072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.201352 (E_RNA)
where:
Base-Base interactions energy: -854.953
where: short stacking energy: -364.207
Base-Backbone interact. energy: -0.663
local terms energy: -393.584586
where:
bonds (distance) C4'-P energy: -65.869
bonds (distance) P-C4' energy: -79.891
flat angles C4'-P-C4' energy: -86.010
flat angles P-C4'-P energy: -49.652
tors. eta vs tors. theta energy: -112.164
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1202.287085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.287085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.189156 (E_RNA)
where:
Base-Base interactions energy: -804.021
where: short stacking energy: -319.468
Base-Backbone interact. energy: -0.465
local terms energy: -398.702773
where:
bonds (distance) C4'-P energy: -82.615
bonds (distance) P-C4' energy: -83.444
flat angles C4'-P-C4' energy: -82.535
flat angles P-C4'-P energy: -48.533
tors. eta vs tors. theta energy: -101.575
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: 5
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1204.785910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.785910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.856323 (E_RNA)
where:
Base-Base interactions energy: -786.596
where: short stacking energy: -329.696
Base-Backbone interact. energy: -1.027
local terms energy: -419.233961
where:
bonds (distance) C4'-P energy: -82.194
bonds (distance) P-C4' energy: -79.696
flat angles C4'-P-C4' energy: -81.620
flat angles P-C4'-P energy: -58.179
tors. eta vs tors. theta energy: -117.545
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: 5, replica: 9
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1072.645602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.645602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.168031 (E_RNA)
where:
Base-Base interactions energy: -721.215
where: short stacking energy: -295.013
Base-Backbone interact. energy: -0.007
local terms energy: -352.946319
where:
bonds (distance) C4'-P energy: -68.974
bonds (distance) P-C4' energy: -59.738
flat angles C4'-P-C4' energy: -84.416
flat angles P-C4'-P energy: -54.583
tors. eta vs tors. theta energy: -85.236
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -1029.810089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.810089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.883466 (E_RNA)
where:
Base-Base interactions energy: -654.403
where: short stacking energy: -278.857
Base-Backbone interact. energy: -0.905
local terms energy: -377.575586
where:
bonds (distance) C4'-P energy: -70.710
bonds (distance) P-C4' energy: -79.435
flat angles C4'-P-C4' energy: -79.106
flat angles P-C4'-P energy: -57.479
tors. eta vs tors. theta energy: -90.847
Dist. restrs. and SS energy: 3.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -974.614413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.614413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.078291 (E_RNA)
where:
Base-Base interactions energy: -653.863
where: short stacking energy: -267.751
Base-Backbone interact. energy: 0.830
local terms energy: -323.046010
where:
bonds (distance) C4'-P energy: -68.738
bonds (distance) P-C4' energy: -64.406
flat angles C4'-P-C4' energy: -66.372
flat angles P-C4'-P energy: -34.346
tors. eta vs tors. theta energy: -89.185
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -874.559852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.559852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.110100 (E_RNA)
where:
Base-Base interactions energy: -575.830
where: short stacking energy: -233.570
Base-Backbone interact. energy: -1.275
local terms energy: -303.005396
where:
bonds (distance) C4'-P energy: -61.408
bonds (distance) P-C4' energy: -69.794
flat angles C4'-P-C4' energy: -65.349
flat angles P-C4'-P energy: -41.764
tors. eta vs tors. theta energy: -64.691
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -841.467919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.467919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.034735 (E_RNA)
where:
Base-Base interactions energy: -543.577
where: short stacking energy: -201.541
Base-Backbone interact. energy: -2.769
local terms energy: -296.689201
where:
bonds (distance) C4'-P energy: -58.668
bonds (distance) P-C4' energy: -71.473
flat angles C4'-P-C4' energy: -63.877
flat angles P-C4'-P energy: -45.509
tors. eta vs tors. theta energy: -57.163
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -799.873855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.873855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.311495 (E_RNA)
where:
Base-Base interactions energy: -528.993
where: short stacking energy: -206.030
Base-Backbone interact. energy: -1.808
local terms energy: -282.510025
where:
bonds (distance) C4'-P energy: -62.153
bonds (distance) P-C4' energy: -54.383
flat angles C4'-P-C4' energy: -63.757
flat angles P-C4'-P energy: -41.217
tors. eta vs tors. theta energy: -61.000
Dist. restrs. and SS energy: 13.438 (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: 2
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1314.472627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.472627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.900964 (E_RNA)
where:
Base-Base interactions energy: -896.102
where: short stacking energy: -387.978
Base-Backbone interact. energy: 1.502
local terms energy: -422.301017
where:
bonds (distance) C4'-P energy: -62.501
bonds (distance) P-C4' energy: -74.497
flat angles C4'-P-C4' energy: -89.631
flat angles P-C4'-P energy: -63.537
tors. eta vs tors. theta energy: -132.135
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1248.838894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.838894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.914219 (E_RNA)
where:
Base-Base interactions energy: -818.462
where: short stacking energy: -356.727
Base-Backbone interact. energy: -0.496
local terms energy: -431.956002
where:
bonds (distance) C4'-P energy: -77.151
bonds (distance) P-C4' energy: -80.722
flat angles C4'-P-C4' energy: -84.775
flat angles P-C4'-P energy: -69.868
tors. eta vs tors. theta energy: -119.440
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1221.404811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.404811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.429351 (E_RNA)
where:
Base-Base interactions energy: -807.459
where: short stacking energy: -352.655
Base-Backbone interact. energy: -0.367
local terms energy: -414.603517
where:
bonds (distance) C4'-P energy: -76.215
bonds (distance) P-C4' energy: -78.225
flat angles C4'-P-C4' energy: -80.557
flat angles P-C4'-P energy: -60.932
tors. eta vs tors. theta energy: -118.674
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1169.117594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.117594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.764605 (E_RNA)
where:
Base-Base interactions energy: -789.498
where: short stacking energy: -310.945
Base-Backbone interact. energy: 1.607
local terms energy: -382.873798
where:
bonds (distance) C4'-P energy: -65.291
bonds (distance) P-C4' energy: -76.882
flat angles C4'-P-C4' energy: -71.634
flat angles P-C4'-P energy: -59.317
tors. eta vs tors. theta energy: -109.750
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1118.307275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.307275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.025157 (E_RNA)
where:
Base-Base interactions energy: -742.703
where: short stacking energy: -288.472
Base-Backbone interact. energy: -0.716
local terms energy: -377.605686
where:
bonds (distance) C4'-P energy: -74.973
bonds (distance) P-C4' energy: -59.214
flat angles C4'-P-C4' energy: -85.345
flat angles P-C4'-P energy: -59.099
tors. eta vs tors. theta energy: -98.975
Dist. restrs. and SS energy: 2.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -1043.063666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.063666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.353245 (E_RNA)
where:
Base-Base interactions energy: -677.841
where: short stacking energy: -284.554
Base-Backbone interact. energy: 0.544
local terms energy: -368.056280
where:
bonds (distance) C4'-P energy: -64.760
bonds (distance) P-C4' energy: -73.786
flat angles C4'-P-C4' energy: -83.710
flat angles P-C4'-P energy: -51.405
tors. eta vs tors. theta energy: -94.396
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -950.078331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.078331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.383889 (E_RNA)
where:
Base-Base interactions energy: -625.831
where: short stacking energy: -241.946
Base-Backbone interact. energy: 1.180
local terms energy: -326.733134
where:
bonds (distance) C4'-P energy: -70.917
bonds (distance) P-C4' energy: -64.488
flat angles C4'-P-C4' energy: -83.203
flat angles P-C4'-P energy: -33.962
tors. eta vs tors. theta energy: -74.163
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: 8, replica: 10
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -904.483650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.483650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.972002 (E_RNA)
where:
Base-Base interactions energy: -586.549
where: short stacking energy: -250.348
Base-Backbone interact. energy: 0.241
local terms energy: -326.663472
where:
bonds (distance) C4'-P energy: -62.482
bonds (distance) P-C4' energy: -67.703
flat angles C4'-P-C4' energy: -72.728
flat angles P-C4'-P energy: -50.898
tors. eta vs tors. theta energy: -72.853
Dist. restrs. and SS energy: 8.488 (S_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: -843.263906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.263906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.868292 (E_RNA)
where:
Base-Base interactions energy: -540.048
where: short stacking energy: -233.792
Base-Backbone interact. energy: -0.843
local terms energy: -306.977177
where:
bonds (distance) C4'-P energy: -55.833
bonds (distance) P-C4' energy: -64.483
flat angles C4'-P-C4' energy: -69.918
flat angles P-C4'-P energy: -44.616
tors. eta vs tors. theta energy: -72.127
Dist. restrs. and SS energy: 4.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -817.850367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.850367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.372784 (E_RNA)
where:
Base-Base interactions energy: -539.601
where: short stacking energy: -211.162
Base-Backbone interact. energy: -1.545
local terms energy: -281.226936
where:
bonds (distance) C4'-P energy: -68.019
bonds (distance) P-C4' energy: -55.254
flat angles C4'-P-C4' energy: -62.217
flat angles P-C4'-P energy: -43.126
tors. eta vs tors. theta energy: -52.611
Dist. restrs. and SS energy: 4.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1304.601492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.601492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.052953 (E_RNA)
where:
Base-Base interactions energy: -863.310
where: short stacking energy: -366.110
Base-Backbone interact. energy: -0.486
local terms energy: -443.256697
where:
bonds (distance) C4'-P energy: -84.379
bonds (distance) P-C4' energy: -79.176
flat angles C4'-P-C4' energy: -92.455
flat angles P-C4'-P energy: -52.789
tors. eta vs tors. theta energy: -134.457
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1228.831958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.831958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.142688 (E_RNA)
where:
Base-Base interactions energy: -830.739
where: short stacking energy: -360.227
Base-Backbone interact. energy: 1.551
local terms energy: -400.954980
where:
bonds (distance) C4'-P energy: -65.521
bonds (distance) P-C4' energy: -75.654
flat angles C4'-P-C4' energy: -84.007
flat angles P-C4'-P energy: -60.481
tors. eta vs tors. theta energy: -115.292
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1223.618340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.618340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.854560 (E_RNA)
where:
Base-Base interactions energy: -817.301
where: short stacking energy: -341.984
Base-Backbone interact. energy: -0.070
local terms energy: -407.483890
where:
bonds (distance) C4'-P energy: -69.586
bonds (distance) P-C4' energy: -81.220
flat angles C4'-P-C4' energy: -87.194
flat angles P-C4'-P energy: -49.697
tors. eta vs tors. theta energy: -119.787
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1186.354049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.354049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.486107 (E_RNA)
where:
Base-Base interactions energy: -783.911
where: short stacking energy: -321.848
Base-Backbone interact. energy: -2.483
local terms energy: -402.091672
where:
bonds (distance) C4'-P energy: -82.509
bonds (distance) P-C4' energy: -76.214
flat angles C4'-P-C4' energy: -78.743
flat angles P-C4'-P energy: -57.180
tors. eta vs tors. theta energy: -107.445
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1112.570528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.570528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.293480 (E_RNA)
where:
Base-Base interactions energy: -728.187
where: short stacking energy: -277.756
Base-Backbone interact. energy: 1.803
local terms energy: -386.910084
where:
bonds (distance) C4'-P energy: -71.828
bonds (distance) P-C4' energy: -80.302
flat angles C4'-P-C4' energy: -82.142
flat angles P-C4'-P energy: -52.142
tors. eta vs tors. theta energy: -100.495
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: 8
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -1067.118969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.118969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.820875 (E_RNA)
where:
Base-Base interactions energy: -706.780
where: short stacking energy: -291.862
Base-Backbone interact. energy: 1.236
local terms energy: -362.276645
where:
bonds (distance) C4'-P energy: -78.154
bonds (distance) P-C4' energy: -74.082
flat angles C4'-P-C4' energy: -81.947
flat angles P-C4'-P energy: -39.957
tors. eta vs tors. theta energy: -88.136
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: 7, replica: 4
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -962.392517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.392517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.307589 (E_RNA)
where:
Base-Base interactions energy: -663.164
where: short stacking energy: -266.852
Base-Backbone interact. energy: 1.806
local terms energy: -303.950435
where:
bonds (distance) C4'-P energy: -56.662
bonds (distance) P-C4' energy: -57.360
flat angles C4'-P-C4' energy: -67.164
flat angles P-C4'-P energy: -43.278
tors. eta vs tors. theta energy: -79.487
Dist. restrs. and SS energy: 2.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -925.750991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.750991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.222220 (E_RNA)
where:
Base-Base interactions energy: -610.563
where: short stacking energy: -252.147
Base-Backbone interact. energy: -0.965
local terms energy: -320.693895
where:
bonds (distance) C4'-P energy: -62.258
bonds (distance) P-C4' energy: -58.339
flat angles C4'-P-C4' energy: -70.481
flat angles P-C4'-P energy: -50.205
tors. eta vs tors. theta energy: -79.411
Dist. restrs. and SS energy: 6.471 (S_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: 421
Temperature: 1.300000
Total energy: -854.688701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.688701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.738398 (E_RNA)
where:
Base-Base interactions energy: -578.412
where: short stacking energy: -222.255
Base-Backbone interact. energy: -4.070
local terms energy: -278.255968
where:
bonds (distance) C4'-P energy: -53.182
bonds (distance) P-C4' energy: -73.803
flat angles C4'-P-C4' energy: -54.692
flat angles P-C4'-P energy: -28.809
tors. eta vs tors. theta energy: -67.769
Dist. restrs. and SS energy: 6.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -802.554505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.554505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.465357 (E_RNA)
where:
Base-Base interactions energy: -519.401
where: short stacking energy: -219.795
Base-Backbone interact. energy: -1.620
local terms energy: -288.444711
where:
bonds (distance) C4'-P energy: -55.076
bonds (distance) P-C4' energy: -59.647
flat angles C4'-P-C4' energy: -61.021
flat angles P-C4'-P energy: -47.028
tors. eta vs tors. theta energy: -65.672
Dist. restrs. and SS energy: 6.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1311.895956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.895956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.283314 (E_RNA)
where:
Base-Base interactions energy: -877.024
where: short stacking energy: -372.987
Base-Backbone interact. energy: -1.329
local terms energy: -435.930353
where:
bonds (distance) C4'-P energy: -77.783
bonds (distance) P-C4' energy: -79.917
flat angles C4'-P-C4' energy: -88.687
flat angles P-C4'-P energy: -68.184
tors. eta vs tors. theta energy: -121.359
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1229.633632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.633632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.513875 (E_RNA)
where:
Base-Base interactions energy: -826.106
where: short stacking energy: -354.761
Base-Backbone interact. energy: -0.889
local terms energy: -404.518620
where:
bonds (distance) C4'-P energy: -69.334
bonds (distance) P-C4' energy: -69.709
flat angles C4'-P-C4' energy: -77.644
flat angles P-C4'-P energy: -67.684
tors. eta vs tors. theta energy: -120.147
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1210.758997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.758997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.799785 (E_RNA)
where:
Base-Base interactions energy: -795.922
where: short stacking energy: -328.798
Base-Backbone interact. energy: -0.631
local terms energy: -417.246628
where:
bonds (distance) C4'-P energy: -77.786
bonds (distance) P-C4' energy: -78.610
flat angles C4'-P-C4' energy: -90.879
flat angles P-C4'-P energy: -52.084
tors. eta vs tors. theta energy: -117.888
Dist. restrs. and SS energy: 3.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1191.821468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.821468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.039259 (E_RNA)
where:
Base-Base interactions energy: -791.545
where: short stacking energy: -318.834
Base-Backbone interact. energy: 1.192
local terms energy: -402.686220
where:
bonds (distance) C4'-P energy: -70.234
bonds (distance) P-C4' energy: -72.691
flat angles C4'-P-C4' energy: -81.467
flat angles P-C4'-P energy: -58.583
tors. eta vs tors. theta energy: -119.711
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -1105.984685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.984685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.232433 (E_RNA)
where:
Base-Base interactions energy: -750.207
where: short stacking energy: -300.104
Base-Backbone interact. energy: -0.568
local terms energy: -357.457546
where:
bonds (distance) C4'-P energy: -70.087
bonds (distance) P-C4' energy: -70.293
flat angles C4'-P-C4' energy: -68.777
flat angles P-C4'-P energy: -41.949
tors. eta vs tors. theta energy: -106.351
Dist. restrs. and SS energy: 2.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -1075.792187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.792187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.293336 (E_RNA)
where:
Base-Base interactions energy: -719.798
where: short stacking energy: -286.004
Base-Backbone interact. energy: -1.760
local terms energy: -355.735947
where:
bonds (distance) C4'-P energy: -49.633
bonds (distance) P-C4' energy: -79.546
flat angles C4'-P-C4' energy: -80.375
flat angles P-C4'-P energy: -55.002
tors. eta vs tors. theta energy: -91.180
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -995.264037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.264037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.872822 (E_RNA)
where:
Base-Base interactions energy: -650.519
where: short stacking energy: -280.286
Base-Backbone interact. energy: -1.412
local terms energy: -344.941741
where:
bonds (distance) C4'-P energy: -73.468
bonds (distance) P-C4' energy: -61.122
flat angles C4'-P-C4' energy: -74.916
flat angles P-C4'-P energy: -44.326
tors. eta vs tors. theta energy: -91.110
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: 8, replica: 6
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -931.101613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.101613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.213247 (E_RNA)
where:
Base-Base interactions energy: -594.051
where: short stacking energy: -261.202
Base-Backbone interact. energy: 0.275
local terms energy: -343.437900
where:
bonds (distance) C4'-P energy: -66.812
bonds (distance) P-C4' energy: -69.796
flat angles C4'-P-C4' energy: -71.100
flat angles P-C4'-P energy: -53.798
tors. eta vs tors. theta energy: -81.933
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -873.105683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.105683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.078841 (E_RNA)
where:
Base-Base interactions energy: -554.247
where: short stacking energy: -240.427
Base-Backbone interact. energy: 0.002
local terms energy: -322.833884
where:
bonds (distance) C4'-P energy: -60.643
bonds (distance) P-C4' energy: -69.794
flat angles C4'-P-C4' energy: -73.521
flat angles P-C4'-P energy: -42.228
tors. eta vs tors. theta energy: -76.648
Dist. restrs. and SS energy: 3.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -778.202780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.202780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.269278 (E_RNA)
where:
Base-Base interactions energy: -520.593
where: short stacking energy: -199.249
Base-Backbone interact. energy: -2.668
local terms energy: -269.008942
where:
bonds (distance) C4'-P energy: -41.631
bonds (distance) P-C4' energy: -78.891
flat angles C4'-P-C4' energy: -54.163
flat angles P-C4'-P energy: -34.529
tors. eta vs tors. theta energy: -59.795
Dist. restrs. and SS energy: 14.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1320.270442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.270442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.941060 (E_RNA)
where:
Base-Base interactions energy: -883.334
where: short stacking energy: -371.025
Base-Backbone interact. energy: -0.973
local terms energy: -437.634667
where:
bonds (distance) C4'-P energy: -78.084
bonds (distance) P-C4' energy: -81.196
flat angles C4'-P-C4' energy: -89.021
flat angles P-C4'-P energy: -61.791
tors. eta vs tors. theta energy: -127.543
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1220.737330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.737330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.231460 (E_RNA)
where:
Base-Base interactions energy: -805.389
where: short stacking energy: -348.089
Base-Backbone interact. energy: -1.296
local terms energy: -414.546940
where:
bonds (distance) C4'-P energy: -74.204
bonds (distance) P-C4' energy: -84.095
flat angles C4'-P-C4' energy: -86.142
flat angles P-C4'-P energy: -44.416
tors. eta vs tors. theta energy: -125.690
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1213.717128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.717128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.911135 (E_RNA)
where:
Base-Base interactions energy: -801.462
where: short stacking energy: -339.883
Base-Backbone interact. energy: -0.492
local terms energy: -412.956230
where:
bonds (distance) C4'-P energy: -87.178
bonds (distance) P-C4' energy: -75.354
flat angles C4'-P-C4' energy: -80.762
flat angles P-C4'-P energy: -54.712
tors. eta vs tors. theta energy: -114.950
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1191.045227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.045227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.106274 (E_RNA)
where:
Base-Base interactions energy: -790.582
where: short stacking energy: -315.946
Base-Backbone interact. energy: -1.786
local terms energy: -401.738445
where:
bonds (distance) C4'-P energy: -77.398
bonds (distance) P-C4' energy: -76.722
flat angles C4'-P-C4' energy: -82.943
flat angles P-C4'-P energy: -59.446
tors. eta vs tors. theta energy: -105.229
Dist. restrs. and SS energy: 3.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -1126.274049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.274049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.018330 (E_RNA)
where:
Base-Base interactions energy: -748.232
where: short stacking energy: -311.096
Base-Backbone interact. energy: 1.912
local terms energy: -382.698423
where:
bonds (distance) C4'-P energy: -73.131
bonds (distance) P-C4' energy: -71.499
flat angles C4'-P-C4' energy: -84.292
flat angles P-C4'-P energy: -53.179
tors. eta vs tors. theta energy: -100.597
Dist. restrs. and SS energy: 2.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -1076.473188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.473188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.071544 (E_RNA)
where:
Base-Base interactions energy: -708.964
where: short stacking energy: -300.760
Base-Backbone interact. energy: 1.450
local terms energy: -370.558038
where:
bonds (distance) C4'-P energy: -79.476
bonds (distance) P-C4' energy: -62.298
flat angles C4'-P-C4' energy: -77.486
flat angles P-C4'-P energy: -47.642
tors. eta vs tors. theta energy: -103.656
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: 4
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -927.408669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.408669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.163775 (E_RNA)
where:
Base-Base interactions energy: -593.695
where: short stacking energy: -234.669
Base-Backbone interact. energy: -0.519
local terms energy: -333.950258
where:
bonds (distance) C4'-P energy: -68.792
bonds (distance) P-C4' energy: -72.937
flat angles C4'-P-C4' energy: -79.588
flat angles P-C4'-P energy: -47.660
tors. eta vs tors. theta energy: -64.973
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: 6
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -933.036096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.036096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.923935 (E_RNA)
where:
Base-Base interactions energy: -619.022
where: short stacking energy: -270.740
Base-Backbone interact. energy: -1.348
local terms energy: -319.553622
where:
bonds (distance) C4'-P energy: -57.527
bonds (distance) P-C4' energy: -59.626
flat angles C4'-P-C4' energy: -69.321
flat angles P-C4'-P energy: -44.442
tors. eta vs tors. theta energy: -88.638
Dist. restrs. and SS energy: 6.888 (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: 10
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -831.324089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.324089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.733831 (E_RNA)
where:
Base-Base interactions energy: -530.712
where: short stacking energy: -224.127
Base-Backbone interact. energy: -0.754
local terms energy: -308.267480
where:
bonds (distance) C4'-P energy: -75.107
bonds (distance) P-C4' energy: -69.686
flat angles C4'-P-C4' energy: -57.962
flat angles P-C4'-P energy: -45.199
tors. eta vs tors. theta energy: -60.313
Dist. restrs. and SS energy: 8.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -808.455389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.455389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.196503 (E_RNA)
where:
Base-Base interactions energy: -521.408
where: short stacking energy: -203.292
Base-Backbone interact. energy: 3.293
local terms energy: -296.082081
where:
bonds (distance) C4'-P energy: -67.259
bonds (distance) P-C4' energy: -70.458
flat angles C4'-P-C4' energy: -75.919
flat angles P-C4'-P energy: -33.467
tors. eta vs tors. theta energy: -48.979
Dist. restrs. and SS energy: 5.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1340.034925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.034925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.915055 (E_RNA)
where:
Base-Base interactions energy: -897.018
where: short stacking energy: -390.102
Base-Backbone interact. energy: 2.053
local terms energy: -447.950250
where:
bonds (distance) C4'-P energy: -80.528
bonds (distance) P-C4' energy: -82.248
flat angles C4'-P-C4' energy: -92.503
flat angles P-C4'-P energy: -61.913
tors. eta vs tors. theta energy: -130.759
Dist. restrs. and SS energy: 2.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1238.701234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.701234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.125863 (E_RNA)
where:
Base-Base interactions energy: -827.279
where: short stacking energy: -348.660
Base-Backbone interact. energy: -0.448
local terms energy: -416.398721
where:
bonds (distance) C4'-P energy: -69.671
bonds (distance) P-C4' energy: -82.825
flat angles C4'-P-C4' energy: -80.901
flat angles P-C4'-P energy: -56.568
tors. eta vs tors. theta energy: -126.433
Dist. restrs. and SS energy: 5.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1207.590644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.590644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.438837 (E_RNA)
where:
Base-Base interactions energy: -814.411
where: short stacking energy: -329.289
Base-Backbone interact. energy: -0.588
local terms energy: -394.439424
where:
bonds (distance) C4'-P energy: -61.236
bonds (distance) P-C4' energy: -86.685
flat angles C4'-P-C4' energy: -86.637
flat angles P-C4'-P energy: -56.510
tors. eta vs tors. theta energy: -103.371
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1192.203654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.203654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.751819 (E_RNA)
where:
Base-Base interactions energy: -811.787
where: short stacking energy: -317.496
Base-Backbone interact. energy: 2.778
local terms energy: -384.742660
where:
bonds (distance) C4'-P energy: -74.210
bonds (distance) P-C4' energy: -77.550
flat angles C4'-P-C4' energy: -82.889
flat angles P-C4'-P energy: -52.005
tors. eta vs tors. theta energy: -98.090
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: 5, replica: 8
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1094.644824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.644824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.245894 (E_RNA)
where:
Base-Base interactions energy: -714.668
where: short stacking energy: -298.439
Base-Backbone interact. energy: -0.825
local terms energy: -380.753242
where:
bonds (distance) C4'-P energy: -66.411
bonds (distance) P-C4' energy: -74.805
flat angles C4'-P-C4' energy: -82.943
flat angles P-C4'-P energy: -60.924
tors. eta vs tors. theta energy: -95.670
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: 6, replica: 9
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -1060.383657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.383657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.598130 (E_RNA)
where:
Base-Base interactions energy: -716.601
where: short stacking energy: -267.839
Base-Backbone interact. energy: -0.116
local terms energy: -345.880849
where:
bonds (distance) C4'-P energy: -61.523
bonds (distance) P-C4' energy: -70.116
flat angles C4'-P-C4' energy: -75.150
flat angles P-C4'-P energy: -55.161
tors. eta vs tors. theta energy: -83.930
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -980.830536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.830536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.567181 (E_RNA)
where:
Base-Base interactions energy: -645.299
where: short stacking energy: -249.015
Base-Backbone interact. energy: 0.088
local terms energy: -336.355233
where:
bonds (distance) C4'-P energy: -65.661
bonds (distance) P-C4' energy: -81.191
flat angles C4'-P-C4' energy: -63.493
flat angles P-C4'-P energy: -52.713
tors. eta vs tors. theta energy: -73.298
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: 6
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -914.378704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.378704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.700432 (E_RNA)
where:
Base-Base interactions energy: -574.489
where: short stacking energy: -242.939
Base-Backbone interact. energy: -1.086
local terms energy: -345.125441
where:
bonds (distance) C4'-P energy: -70.650
bonds (distance) P-C4' energy: -71.773
flat angles C4'-P-C4' energy: -79.347
flat angles P-C4'-P energy: -45.347
tors. eta vs tors. theta energy: -78.009
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -831.193095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.193095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.362633 (E_RNA)
where:
Base-Base interactions energy: -539.486
where: short stacking energy: -212.500
Base-Backbone interact. energy: 0.257
local terms energy: -297.134164
where:
bonds (distance) C4'-P energy: -70.510
bonds (distance) P-C4' energy: -63.221
flat angles C4'-P-C4' energy: -50.034
flat angles P-C4'-P energy: -47.348
tors. eta vs tors. theta energy: -66.021
Dist. restrs. and SS energy: 5.170 (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: 10
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -816.966331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.966331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.230370 (E_RNA)
where:
Base-Base interactions energy: -535.897
where: short stacking energy: -210.806
Base-Backbone interact. energy: 1.655
local terms energy: -291.988841
where:
bonds (distance) C4'-P energy: -56.147
bonds (distance) P-C4' energy: -68.539
flat angles C4'-P-C4' energy: -55.867
flat angles P-C4'-P energy: -48.789
tors. eta vs tors. theta energy: -62.646
Dist. restrs. and SS energy: 9.264 (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: 2
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1319.111620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.111620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.420712 (E_RNA)
where:
Base-Base interactions energy: -882.277
where: short stacking energy: -366.531
Base-Backbone interact. energy: -0.245
local terms energy: -438.899006
where:
bonds (distance) C4'-P energy: -84.522
bonds (distance) P-C4' energy: -74.035
flat angles C4'-P-C4' energy: -90.189
flat angles P-C4'-P energy: -58.054
tors. eta vs tors. theta energy: -132.099
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -1254.716961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.716961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.144761 (E_RNA)
where:
Base-Base interactions energy: -836.888
where: short stacking energy: -363.833
Base-Backbone interact. energy: -0.286
local terms energy: -424.969966
where:
bonds (distance) C4'-P energy: -75.630
bonds (distance) P-C4' energy: -77.281
flat angles C4'-P-C4' energy: -85.775
flat angles P-C4'-P energy: -54.510
tors. eta vs tors. theta energy: -131.774
Dist. restrs. and SS energy: 7.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -1215.986460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.986460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.801724 (E_RNA)
where:
Base-Base interactions energy: -801.132
where: short stacking energy: -331.357
Base-Backbone interact. energy: -0.185
local terms energy: -415.484894
where:
bonds (distance) C4'-P energy: -67.263
bonds (distance) P-C4' energy: -79.264
flat angles C4'-P-C4' energy: -86.059
flat angles P-C4'-P energy: -65.219
tors. eta vs tors. theta energy: -117.680
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1160.805290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.805290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.455377 (E_RNA)
where:
Base-Base interactions energy: -772.202
where: short stacking energy: -330.881
Base-Backbone interact. energy: 2.869
local terms energy: -394.122627
where:
bonds (distance) C4'-P energy: -68.618
bonds (distance) P-C4' energy: -82.092
flat angles C4'-P-C4' energy: -80.356
flat angles P-C4'-P energy: -57.954
tors. eta vs tors. theta energy: -105.102
Dist. restrs. and SS energy: 2.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1138.715274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.715274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.065726 (E_RNA)
where:
Base-Base interactions energy: -753.244
where: short stacking energy: -327.028
Base-Backbone interact. energy: -2.628
local terms energy: -384.193277
where:
bonds (distance) C4'-P energy: -76.217
bonds (distance) P-C4' energy: -73.165
flat angles C4'-P-C4' energy: -84.950
flat angles P-C4'-P energy: -43.025
tors. eta vs tors. theta energy: -106.838
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: 6, replica: 9
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -1057.186928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.186928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.855119 (E_RNA)
where:
Base-Base interactions energy: -716.013
where: short stacking energy: -269.510
Base-Backbone interact. energy: -1.977
local terms energy: -343.865123
where:
bonds (distance) C4'-P energy: -66.002
bonds (distance) P-C4' energy: -69.014
flat angles C4'-P-C4' energy: -70.671
flat angles P-C4'-P energy: -52.885
tors. eta vs tors. theta energy: -85.293
Dist. restrs. and SS energy: 4.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -1003.943003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.943003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.775167 (E_RNA)
where:
Base-Base interactions energy: -659.924
where: short stacking energy: -255.539
Base-Backbone interact. energy: 1.613
local terms energy: -348.464704
where:
bonds (distance) C4'-P energy: -57.318
bonds (distance) P-C4' energy: -68.891
flat angles C4'-P-C4' energy: -83.869
flat angles P-C4'-P energy: -45.340
tors. eta vs tors. theta energy: -93.047
Dist. restrs. and SS energy: 2.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -869.921778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.921778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.209688 (E_RNA)
where:
Base-Base interactions energy: -545.798
where: short stacking energy: -216.405
Base-Backbone interact. energy: -1.740
local terms energy: -328.671826
where:
bonds (distance) C4'-P energy: -66.338
bonds (distance) P-C4' energy: -68.549
flat angles C4'-P-C4' energy: -76.842
flat angles P-C4'-P energy: -38.893
tors. eta vs tors. theta energy: -78.049
Dist. restrs. and SS energy: 6.288 (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: 425
Temperature: 1.300000
Total energy: -839.634908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.634908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.088697 (E_RNA)
where:
Base-Base interactions energy: -544.319
where: short stacking energy: -230.474
Base-Backbone interact. energy: 3.675
local terms energy: -307.444961
where:
bonds (distance) C4'-P energy: -61.797
bonds (distance) P-C4' energy: -60.423
flat angles C4'-P-C4' energy: -79.282
flat angles P-C4'-P energy: -36.872
tors. eta vs tors. theta energy: -69.071
Dist. restrs. and SS energy: 8.454 (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: 10
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -822.553919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.553919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.953000 (E_RNA)
where:
Base-Base interactions energy: -539.210
where: short stacking energy: -204.949
Base-Backbone interact. energy: -0.952
local terms energy: -288.791182
where:
bonds (distance) C4'-P energy: -64.723
bonds (distance) P-C4' energy: -53.931
flat angles C4'-P-C4' energy: -63.937
flat angles P-C4'-P energy: -45.131
tors. eta vs tors. theta energy: -61.068
Dist. restrs. and SS energy: 6.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1288.947899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.947899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.970163 (E_RNA)
where:
Base-Base interactions energy: -851.205
where: short stacking energy: -356.954
Base-Backbone interact. energy: -0.209
local terms energy: -438.555944
where:
bonds (distance) C4'-P energy: -75.857
bonds (distance) P-C4' energy: -82.327
flat angles C4'-P-C4' energy: -90.307
flat angles P-C4'-P energy: -64.861
tors. eta vs tors. theta energy: -125.204
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1251.495990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.495990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.655513 (E_RNA)
where:
Base-Base interactions energy: -819.569
where: short stacking energy: -356.466
Base-Backbone interact. energy: -0.090
local terms energy: -434.996742
where:
bonds (distance) C4'-P energy: -76.004
bonds (distance) P-C4' energy: -73.445
flat angles C4'-P-C4' energy: -87.121
flat angles P-C4'-P energy: -68.645
tors. eta vs tors. theta energy: -129.782
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1234.099431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.099431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.013831 (E_RNA)
where:
Base-Base interactions energy: -823.784
where: short stacking energy: -354.743
Base-Backbone interact. energy: -0.564
local terms energy: -410.665957
where:
bonds (distance) C4'-P energy: -71.443
bonds (distance) P-C4' energy: -74.881
flat angles C4'-P-C4' energy: -90.923
flat angles P-C4'-P energy: -47.798
tors. eta vs tors. theta energy: -125.620
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: 4, replica: 3
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -1149.344958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.344958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.470501 (E_RNA)
where:
Base-Base interactions energy: -784.482
where: short stacking energy: -312.304
Base-Backbone interact. energy: -0.029
local terms energy: -365.959452
where:
bonds (distance) C4'-P energy: -59.777
bonds (distance) P-C4' energy: -68.449
flat angles C4'-P-C4' energy: -80.081
flat angles P-C4'-P energy: -55.830
tors. eta vs tors. theta energy: -101.823
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: 8
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1132.077601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.077601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.522636 (E_RNA)
where:
Base-Base interactions energy: -749.763
where: short stacking energy: -322.463
Base-Backbone interact. energy: 1.202
local terms energy: -385.961769
where:
bonds (distance) C4'-P energy: -65.749
bonds (distance) P-C4' energy: -71.503
flat angles C4'-P-C4' energy: -85.857
flat angles P-C4'-P energy: -55.223
tors. eta vs tors. theta energy: -107.631
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -1108.056326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.056326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.496918 (E_RNA)
where:
Base-Base interactions energy: -735.221
where: short stacking energy: -272.957
Base-Backbone interact. energy: -3.401
local terms energy: -370.875278
where:
bonds (distance) C4'-P energy: -82.022
bonds (distance) P-C4' energy: -71.096
flat angles C4'-P-C4' energy: -79.449
flat angles P-C4'-P energy: -47.841
tors. eta vs tors. theta energy: -90.468
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: 7, replica: 6
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -929.360603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.360603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.860619 (E_RNA)
where:
Base-Base interactions energy: -590.192
where: short stacking energy: -240.722
Base-Backbone interact. energy: -1.981
local terms energy: -339.687259
where:
bonds (distance) C4'-P energy: -70.243
bonds (distance) P-C4' energy: -74.794
flat angles C4'-P-C4' energy: -72.121
flat angles P-C4'-P energy: -39.068
tors. eta vs tors. theta energy: -83.461
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -920.089295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.089295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.536179 (E_RNA)
where:
Base-Base interactions energy: -601.349
where: short stacking energy: -240.363
Base-Backbone interact. energy: -1.218
local terms energy: -319.969494
where:
bonds (distance) C4'-P energy: -62.618
bonds (distance) P-C4' energy: -55.793
flat angles C4'-P-C4' energy: -72.528
flat angles P-C4'-P energy: -54.033
tors. eta vs tors. theta energy: -74.998
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -861.131208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.131208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.175488 (E_RNA)
where:
Base-Base interactions energy: -557.884
where: short stacking energy: -232.310
Base-Backbone interact. energy: 0.532
local terms energy: -312.823806
where:
bonds (distance) C4'-P energy: -63.815
bonds (distance) P-C4' energy: -60.491
flat angles C4'-P-C4' energy: -66.662
flat angles P-C4'-P energy: -49.814
tors. eta vs tors. theta energy: -72.041
Dist. restrs. and SS energy: 9.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -781.935967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.935967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.596743 (E_RNA)
where:
Base-Base interactions energy: -502.698
where: short stacking energy: -195.227
Base-Backbone interact. energy: 0.746
local terms energy: -288.644625
where:
bonds (distance) C4'-P energy: -72.574
bonds (distance) P-C4' energy: -57.642
flat angles C4'-P-C4' energy: -54.308
flat angles P-C4'-P energy: -47.939
tors. eta vs tors. theta energy: -56.182
Dist. restrs. and SS energy: 8.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1324.531144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.531144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.423888 (E_RNA)
where:
Base-Base interactions energy: -887.556
where: short stacking energy: -375.283
Base-Backbone interact. energy: -0.182
local terms energy: -437.685650
where:
bonds (distance) C4'-P energy: -76.801
bonds (distance) P-C4' energy: -84.203
flat angles C4'-P-C4' energy: -85.969
flat angles P-C4'-P energy: -68.860
tors. eta vs tors. theta energy: -121.852
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -1253.781798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.781798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.557562 (E_RNA)
where:
Base-Base interactions energy: -824.013
where: short stacking energy: -341.634
Base-Backbone interact. energy: -0.848
local terms energy: -430.696917
where:
bonds (distance) C4'-P energy: -75.101
bonds (distance) P-C4' energy: -80.343
flat angles C4'-P-C4' energy: -90.957
flat angles P-C4'-P energy: -61.321
tors. eta vs tors. theta energy: -122.975
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1196.320614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.320614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.949128 (E_RNA)
where:
Base-Base interactions energy: -795.972
where: short stacking energy: -332.048
Base-Backbone interact. energy: -1.399
local terms energy: -401.578685
where:
bonds (distance) C4'-P energy: -70.665
bonds (distance) P-C4' energy: -69.986
flat angles C4'-P-C4' energy: -86.226
flat angles P-C4'-P energy: -66.521
tors. eta vs tors. theta energy: -108.181
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: 4, replica: 3
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1136.539000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.539000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.919945 (E_RNA)
where:
Base-Base interactions energy: -755.278
where: short stacking energy: -296.155
Base-Backbone interact. energy: 3.017
local terms energy: -385.658931
where:
bonds (distance) C4'-P energy: -75.313
bonds (distance) P-C4' energy: -74.549
flat angles C4'-P-C4' energy: -84.558
flat angles P-C4'-P energy: -52.887
tors. eta vs tors. theta energy: -98.352
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: 5, replica: 8
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -1130.419916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.419916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.622515 (E_RNA)
where:
Base-Base interactions energy: -750.787
where: short stacking energy: -305.320
Base-Backbone interact. energy: 2.987
local terms energy: -383.822087
where:
bonds (distance) C4'-P energy: -59.843
bonds (distance) P-C4' energy: -69.122
flat angles C4'-P-C4' energy: -87.113
flat angles P-C4'-P energy: -53.142
tors. eta vs tors. theta energy: -114.602
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -953.101924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.101924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.377995 (E_RNA)
where:
Base-Base interactions energy: -599.513
where: short stacking energy: -265.530
Base-Backbone interact. energy: -1.160
local terms energy: -357.704196
where:
bonds (distance) C4'-P energy: -74.627
bonds (distance) P-C4' energy: -62.735
flat angles C4'-P-C4' energy: -75.542
flat angles P-C4'-P energy: -53.238
tors. eta vs tors. theta energy: -91.563
Dist. restrs. and SS energy: 5.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -999.774027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.774027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.006306 (E_RNA)
where:
Base-Base interactions energy: -682.269
where: short stacking energy: -281.411
Base-Backbone interact. energy: 3.080
local terms energy: -321.817070
where:
bonds (distance) C4'-P energy: -64.347
bonds (distance) P-C4' energy: -65.421
flat angles C4'-P-C4' energy: -66.645
flat angles P-C4'-P energy: -43.463
tors. eta vs tors. theta energy: -81.941
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -952.750924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.750924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.405625 (E_RNA)
where:
Base-Base interactions energy: -626.621
where: short stacking energy: -244.874
Base-Backbone interact. energy: 2.182
local terms energy: -329.966786
where:
bonds (distance) C4'-P energy: -70.361
bonds (distance) P-C4' energy: -65.212
flat angles C4'-P-C4' energy: -72.552
flat angles P-C4'-P energy: -47.158
tors. eta vs tors. theta energy: -74.683
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -834.053324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.053324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.316350 (E_RNA)
where:
Base-Base interactions energy: -539.597
where: short stacking energy: -231.520
Base-Backbone interact. energy: -0.730
local terms energy: -299.989198
where:
bonds (distance) C4'-P energy: -52.063
bonds (distance) P-C4' energy: -64.357
flat angles C4'-P-C4' energy: -68.815
flat angles P-C4'-P energy: -40.197
tors. eta vs tors. theta energy: -74.559
Dist. restrs. and SS energy: 6.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -794.123657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.123657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.507876 (E_RNA)
where:
Base-Base interactions energy: -501.384
where: short stacking energy: -202.976
Base-Backbone interact. energy: 0.373
local terms energy: -303.496534
where:
bonds (distance) C4'-P energy: -59.292
bonds (distance) P-C4' energy: -74.105
flat angles C4'-P-C4' energy: -75.546
flat angles P-C4'-P energy: -41.158
tors. eta vs tors. theta energy: -53.396
Dist. restrs. and SS energy: 10.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1311.812220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.812220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.384597 (E_RNA)
where:
Base-Base interactions energy: -873.950
where: short stacking energy: -358.775
Base-Backbone interact. energy: 2.457
local terms energy: -441.891946
where:
bonds (distance) C4'-P energy: -68.986
bonds (distance) P-C4' energy: -88.115
flat angles C4'-P-C4' energy: -93.124
flat angles P-C4'-P energy: -66.044
tors. eta vs tors. theta energy: -125.622
Dist. restrs. and SS energy: 1.572 (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: 5
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1285.250352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.250352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.172294 (E_RNA)
where:
Base-Base interactions energy: -860.753
where: short stacking energy: -367.391
Base-Backbone interact. energy: -0.448
local terms energy: -424.971013
where:
bonds (distance) C4'-P energy: -70.189
bonds (distance) P-C4' energy: -86.427
flat angles C4'-P-C4' energy: -94.673
flat angles P-C4'-P energy: -50.268
tors. eta vs tors. theta energy: -123.414
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1191.956677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.956677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.881280 (E_RNA)
where:
Base-Base interactions energy: -807.369
where: short stacking energy: -362.184
Base-Backbone interact. energy: -0.357
local terms energy: -389.156056
where:
bonds (distance) C4'-P energy: -79.028
bonds (distance) P-C4' energy: -69.068
flat angles C4'-P-C4' energy: -87.935
flat angles P-C4'-P energy: -35.246
tors. eta vs tors. theta energy: -117.879
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: 4, replica: 3
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1132.917886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.917886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.391258 (E_RNA)
where:
Base-Base interactions energy: -757.814
where: short stacking energy: -304.989
Base-Backbone interact. energy: -0.386
local terms energy: -375.190749
where:
bonds (distance) C4'-P energy: -66.183
bonds (distance) P-C4' energy: -83.688
flat angles C4'-P-C4' energy: -82.351
flat angles P-C4'-P energy: -48.843
tors. eta vs tors. theta energy: -94.127
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1107.128030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.128030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.693812 (E_RNA)
where:
Base-Base interactions energy: -721.918
where: short stacking energy: -295.380
Base-Backbone interact. energy: 2.057
local terms energy: -388.833005
where:
bonds (distance) C4'-P energy: -65.330
bonds (distance) P-C4' energy: -75.001
flat angles C4'-P-C4' energy: -82.544
flat angles P-C4'-P energy: -50.376
tors. eta vs tors. theta energy: -115.582
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: 6, replica: 6
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -969.907122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.907122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.353448 (E_RNA)
where:
Base-Base interactions energy: -623.576
where: short stacking energy: -269.102
Base-Backbone interact. energy: -1.178
local terms energy: -350.599444
where:
bonds (distance) C4'-P energy: -61.459
bonds (distance) P-C4' energy: -72.615
flat angles C4'-P-C4' energy: -70.146
flat angles P-C4'-P energy: -59.163
tors. eta vs tors. theta energy: -87.217
Dist. restrs. and SS energy: 5.446 (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: 9
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -977.673165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.673165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.721177 (E_RNA)
where:
Base-Base interactions energy: -631.330
where: short stacking energy: -249.210
Base-Backbone interact. energy: -0.521
local terms energy: -351.869891
where:
bonds (distance) C4'-P energy: -70.788
bonds (distance) P-C4' energy: -74.335
flat angles C4'-P-C4' energy: -71.197
flat angles P-C4'-P energy: -53.250
tors. eta vs tors. theta energy: -82.299
Dist. restrs. and SS energy: 6.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -917.430494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.430494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.435979 (E_RNA)
where:
Base-Base interactions energy: -619.972
where: short stacking energy: -235.855
Base-Backbone interact. energy: -1.023
local terms energy: -300.441041
where:
bonds (distance) C4'-P energy: -73.159
bonds (distance) P-C4' energy: -62.344
flat angles C4'-P-C4' energy: -55.464
flat angles P-C4'-P energy: -47.192
tors. eta vs tors. theta energy: -62.282
Dist. restrs. and SS energy: 4.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -840.096369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.096369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.886405 (E_RNA)
where:
Base-Base interactions energy: -539.402
where: short stacking energy: -210.276
Base-Backbone interact. energy: 1.625
local terms energy: -307.109011
where:
bonds (distance) C4'-P energy: -57.497
bonds (distance) P-C4' energy: -71.074
flat angles C4'-P-C4' energy: -73.745
flat angles P-C4'-P energy: -34.493
tors. eta vs tors. theta energy: -70.301
Dist. restrs. and SS energy: 4.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -825.271854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.271854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.865168 (E_RNA)
where:
Base-Base interactions energy: -539.988
where: short stacking energy: -207.049
Base-Backbone interact. energy: -0.688
local terms energy: -289.188389
where:
bonds (distance) C4'-P energy: -50.217
bonds (distance) P-C4' energy: -57.783
flat angles C4'-P-C4' energy: -75.748
flat angles P-C4'-P energy: -42.273
tors. eta vs tors. theta energy: -63.167
Dist. restrs. and SS energy: 4.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1330.103250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.103250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.851091 (E_RNA)
where:
Base-Base interactions energy: -882.561
where: short stacking energy: -373.822
Base-Backbone interact. energy: -0.113
local terms energy: -448.177253
where:
bonds (distance) C4'-P energy: -82.398
bonds (distance) P-C4' energy: -82.830
flat angles C4'-P-C4' energy: -92.223
flat angles P-C4'-P energy: -64.819
tors. eta vs tors. theta energy: -125.908
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1236.318741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.318741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.340602 (E_RNA)
where:
Base-Base interactions energy: -839.019
where: short stacking energy: -334.868
Base-Backbone interact. energy: -1.096
local terms energy: -397.225604
where:
bonds (distance) C4'-P energy: -65.569
bonds (distance) P-C4' energy: -77.317
flat angles C4'-P-C4' energy: -74.708
flat angles P-C4'-P energy: -57.888
tors. eta vs tors. theta energy: -121.744
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: 3, replica: 5
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1225.820137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.820137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.368963 (E_RNA)
where:
Base-Base interactions energy: -810.485
where: short stacking energy: -359.793
Base-Backbone interact. energy: 0.284
local terms energy: -417.167829
where:
bonds (distance) C4'-P energy: -72.568
bonds (distance) P-C4' energy: -69.219
flat angles C4'-P-C4' energy: -99.357
flat angles P-C4'-P energy: -55.115
tors. eta vs tors. theta energy: -120.909
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1142.712597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.712597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.871639 (E_RNA)
where:
Base-Base interactions energy: -777.192
where: short stacking energy: -329.259
Base-Backbone interact. energy: -0.935
local terms energy: -366.744304
where:
bonds (distance) C4'-P energy: -61.423
bonds (distance) P-C4' energy: -69.882
flat angles C4'-P-C4' energy: -80.806
flat angles P-C4'-P energy: -48.664
tors. eta vs tors. theta energy: -105.969
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: 5, replica: 3
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1101.011063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.011063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.137206 (E_RNA)
where:
Base-Base interactions energy: -734.491
where: short stacking energy: -311.712
Base-Backbone interact. energy: 1.460
local terms energy: -370.106035
where:
bonds (distance) C4'-P energy: -58.105
bonds (distance) P-C4' energy: -73.141
flat angles C4'-P-C4' energy: -82.385
flat angles P-C4'-P energy: -52.815
tors. eta vs tors. theta energy: -103.661
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -1010.281335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.281335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.008510 (E_RNA)
where:
Base-Base interactions energy: -673.817
where: short stacking energy: -278.301
Base-Backbone interact. energy: -0.710
local terms energy: -340.481417
where:
bonds (distance) C4'-P energy: -65.904
bonds (distance) P-C4' energy: -64.791
flat angles C4'-P-C4' energy: -74.525
flat angles P-C4'-P energy: -47.972
tors. eta vs tors. theta energy: -87.290
Dist. restrs. and SS energy: 4.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -965.679516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.679516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.542323 (E_RNA)
where:
Base-Base interactions energy: -626.785
where: short stacking energy: -244.529
Base-Backbone interact. energy: -1.421
local terms energy: -341.335872
where:
bonds (distance) C4'-P energy: -65.680
bonds (distance) P-C4' energy: -62.258
flat angles C4'-P-C4' energy: -78.658
flat angles P-C4'-P energy: -56.524
tors. eta vs tors. theta energy: -78.216
Dist. restrs. and SS energy: 3.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -895.533080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.533080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.672215 (E_RNA)
where:
Base-Base interactions energy: -599.613
where: short stacking energy: -245.993
Base-Backbone interact. energy: -1.307
local terms energy: -306.751521
where:
bonds (distance) C4'-P energy: -65.377
bonds (distance) P-C4' energy: -63.531
flat angles C4'-P-C4' energy: -66.516
flat angles P-C4'-P energy: -44.539
tors. eta vs tors. theta energy: -66.789
Dist. restrs. and SS energy: 12.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -886.303842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.303842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.489559 (E_RNA)
where:
Base-Base interactions energy: -571.297
where: short stacking energy: -230.870
Base-Backbone interact. energy: -0.651
local terms energy: -320.541158
where:
bonds (distance) C4'-P energy: -74.125
bonds (distance) P-C4' energy: -58.841
flat angles C4'-P-C4' energy: -70.464
flat angles P-C4'-P energy: -43.961
tors. eta vs tors. theta energy: -73.151
Dist. restrs. and SS energy: 6.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -822.413045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.413045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.093492 (E_RNA)
where:
Base-Base interactions energy: -547.658
where: short stacking energy: -196.540
Base-Backbone interact. energy: 2.569
local terms energy: -284.004151
where:
bonds (distance) C4'-P energy: -59.654
bonds (distance) P-C4' energy: -69.811
flat angles C4'-P-C4' energy: -68.418
flat angles P-C4'-P energy: -34.864
tors. eta vs tors. theta energy: -51.258
Dist. restrs. and SS energy: 6.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1318.939371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.939371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.294782 (E_RNA)
where:
Base-Base interactions energy: -892.893
where: short stacking energy: -366.850
Base-Backbone interact. energy: -0.401
local terms energy: -428.000650
where:
bonds (distance) C4'-P energy: -70.003
bonds (distance) P-C4' energy: -76.953
flat angles C4'-P-C4' energy: -94.760
flat angles P-C4'-P energy: -60.426
tors. eta vs tors. theta energy: -125.858
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1227.219720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.219720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.253322 (E_RNA)
where:
Base-Base interactions energy: -809.494
where: short stacking energy: -349.408
Base-Backbone interact. energy: -0.271
local terms energy: -421.488974
where:
bonds (distance) C4'-P energy: -77.204
bonds (distance) P-C4' energy: -71.967
flat angles C4'-P-C4' energy: -87.284
flat angles P-C4'-P energy: -57.661
tors. eta vs tors. theta energy: -127.373
Dist. restrs. and SS energy: 4.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1239.755649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.755649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.892002 (E_RNA)
where:
Base-Base interactions energy: -809.993
where: short stacking energy: -348.102
Base-Backbone interact. energy: -0.429
local terms energy: -431.470261
where:
bonds (distance) C4'-P energy: -87.968
bonds (distance) P-C4' energy: -76.485
flat angles C4'-P-C4' energy: -89.731
flat angles P-C4'-P energy: -57.114
tors. eta vs tors. theta energy: -120.172
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: 4, replica: 8
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -1149.482398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.482398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.531082 (E_RNA)
where:
Base-Base interactions energy: -755.985
where: short stacking energy: -310.899
Base-Backbone interact. energy: -0.714
local terms energy: -393.831687
where:
bonds (distance) C4'-P energy: -78.343
bonds (distance) P-C4' energy: -67.640
flat angles C4'-P-C4' energy: -84.285
flat angles P-C4'-P energy: -53.305
tors. eta vs tors. theta energy: -110.259
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: 430
Temperature: 1.100000
Total energy: -1109.549516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.549516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.235470 (E_RNA)
where:
Base-Base interactions energy: -745.506
where: short stacking energy: -299.012
Base-Backbone interact. energy: 1.815
local terms energy: -367.544464
where:
bonds (distance) C4'-P energy: -65.125
bonds (distance) P-C4' energy: -74.783
flat angles C4'-P-C4' energy: -84.956
flat angles P-C4'-P energy: -45.955
tors. eta vs tors. theta energy: -96.725
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -1001.524297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.524297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.532300 (E_RNA)
where:
Base-Base interactions energy: -656.509
where: short stacking energy: -270.934
Base-Backbone interact. energy: -1.656
local terms energy: -348.367423
where:
bonds (distance) C4'-P energy: -70.931
bonds (distance) P-C4' energy: -68.675
flat angles C4'-P-C4' energy: -66.961
flat angles P-C4'-P energy: -51.975
tors. eta vs tors. theta energy: -89.825
Dist. restrs. and SS energy: 5.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -929.868759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.868759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.744504 (E_RNA)
where:
Base-Base interactions energy: -615.347
where: short stacking energy: -238.433
Base-Backbone interact. energy: -0.655
local terms energy: -317.742563
where:
bonds (distance) C4'-P energy: -62.418
bonds (distance) P-C4' energy: -68.999
flat angles C4'-P-C4' energy: -70.827
flat angles P-C4'-P energy: -37.770
tors. eta vs tors. theta energy: -77.728
Dist. restrs. and SS energy: 3.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -886.571070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.571070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.875066 (E_RNA)
where:
Base-Base interactions energy: -567.334
where: short stacking energy: -229.680
Base-Backbone interact. energy: -0.865
local terms energy: -326.676483
where:
bonds (distance) C4'-P energy: -63.057
bonds (distance) P-C4' energy: -63.975
flat angles C4'-P-C4' energy: -77.318
flat angles P-C4'-P energy: -50.066
tors. eta vs tors. theta energy: -72.260
Dist. restrs. and SS energy: 8.304 (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: 10
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -885.532548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.532548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.126406 (E_RNA)
where:
Base-Base interactions energy: -587.921
where: short stacking energy: -237.645
Base-Backbone interact. energy: 0.368
local terms energy: -305.573337
where:
bonds (distance) C4'-P energy: -52.724
bonds (distance) P-C4' energy: -60.946
flat angles C4'-P-C4' energy: -61.890
flat angles P-C4'-P energy: -47.610
tors. eta vs tors. theta energy: -82.404
Dist. restrs. and SS energy: 7.594 (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: 1
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -784.772633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.772633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.983857 (E_RNA)
where:
Base-Base interactions energy: -522.140
where: short stacking energy: -190.698
Base-Backbone interact. energy: 1.229
local terms energy: -271.072780
where:
bonds (distance) C4'-P energy: -60.929
bonds (distance) P-C4' energy: -53.209
flat angles C4'-P-C4' energy: -71.090
flat angles P-C4'-P energy: -33.952
tors. eta vs tors. theta energy: -51.893
Dist. restrs. and SS energy: 7.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1311.072136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.072136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.960135 (E_RNA)
where:
Base-Base interactions energy: -864.314
where: short stacking energy: -381.033
Base-Backbone interact. energy: -0.937
local terms energy: -447.709585
where:
bonds (distance) C4'-P energy: -81.925
bonds (distance) P-C4' energy: -76.493
flat angles C4'-P-C4' energy: -91.883
flat angles P-C4'-P energy: -61.708
tors. eta vs tors. theta energy: -135.700
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: 2, replica: 5
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1264.274579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.274579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.735195 (E_RNA)
where:
Base-Base interactions energy: -837.815
where: short stacking energy: -357.832
Base-Backbone interact. energy: 1.151
local terms energy: -429.071818
where:
bonds (distance) C4'-P energy: -74.135
bonds (distance) P-C4' energy: -72.690
flat angles C4'-P-C4' energy: -94.268
flat angles P-C4'-P energy: -60.382
tors. eta vs tors. theta energy: -127.597
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1203.277357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.277357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.190010 (E_RNA)
where:
Base-Base interactions energy: -799.197
where: short stacking energy: -337.046
Base-Backbone interact. energy: 1.723
local terms energy: -406.715446
where:
bonds (distance) C4'-P energy: -74.011
bonds (distance) P-C4' energy: -72.833
flat angles C4'-P-C4' energy: -79.815
flat angles P-C4'-P energy: -63.279
tors. eta vs tors. theta energy: -116.777
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: 4, replica: 3
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1115.211335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.211335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.570188 (E_RNA)
where:
Base-Base interactions energy: -743.141
where: short stacking energy: -323.133
Base-Backbone interact. energy: -1.515
local terms energy: -371.913365
where:
bonds (distance) C4'-P energy: -65.439
bonds (distance) P-C4' energy: -69.848
flat angles C4'-P-C4' energy: -84.601
flat angles P-C4'-P energy: -50.749
tors. eta vs tors. theta energy: -101.275
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -1120.045578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.045578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.549428 (E_RNA)
where:
Base-Base interactions energy: -723.148
where: short stacking energy: -318.629
Base-Backbone interact. energy: -0.242
local terms energy: -398.159433
where:
bonds (distance) C4'-P energy: -67.953
bonds (distance) P-C4' energy: -80.999
flat angles C4'-P-C4' energy: -71.827
flat angles P-C4'-P energy: -61.577
tors. eta vs tors. theta energy: -115.803
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -1060.144963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.144963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.524198 (E_RNA)
where:
Base-Base interactions energy: -728.732
where: short stacking energy: -287.697
Base-Backbone interact. energy: 0.376
local terms energy: -337.168112
where:
bonds (distance) C4'-P energy: -54.567
bonds (distance) P-C4' energy: -59.673
flat angles C4'-P-C4' energy: -82.883
flat angles P-C4'-P energy: -40.479
tors. eta vs tors. theta energy: -99.566
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -930.274709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.274709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.530241 (E_RNA)
where:
Base-Base interactions energy: -595.287
where: short stacking energy: -252.372
Base-Backbone interact. energy: 0.420
local terms energy: -344.662951
where:
bonds (distance) C4'-P energy: -67.481
bonds (distance) P-C4' energy: -61.431
flat angles C4'-P-C4' energy: -80.833
flat angles P-C4'-P energy: -48.743
tors. eta vs tors. theta energy: -86.175
Dist. restrs. and SS energy: 9.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -876.810848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.810848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.326101 (E_RNA)
where:
Base-Base interactions energy: -554.771
where: short stacking energy: -237.320
Base-Backbone interact. energy: 0.575
local terms energy: -331.130366
where:
bonds (distance) C4'-P energy: -61.025
bonds (distance) P-C4' energy: -79.812
flat angles C4'-P-C4' energy: -64.255
flat angles P-C4'-P energy: -49.050
tors. eta vs tors. theta energy: -76.988
Dist. restrs. and SS energy: 8.515 (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: 4
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -839.043851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.043851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.516896 (E_RNA)
where:
Base-Base interactions energy: -567.874
where: short stacking energy: -222.393
Base-Backbone interact. energy: -2.604
local terms energy: -274.039090
where:
bonds (distance) C4'-P energy: -54.554
bonds (distance) P-C4' energy: -68.409
flat angles C4'-P-C4' energy: -59.021
flat angles P-C4'-P energy: -27.136
tors. eta vs tors. theta energy: -64.919
Dist. restrs. and SS energy: 5.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -798.429990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.429990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.434386 (E_RNA)
where:
Base-Base interactions energy: -513.274
where: short stacking energy: -213.731
Base-Backbone interact. energy: 2.502
local terms energy: -297.662582
where:
bonds (distance) C4'-P energy: -64.284
bonds (distance) P-C4' energy: -60.449
flat angles C4'-P-C4' energy: -66.631
flat angles P-C4'-P energy: -38.992
tors. eta vs tors. theta energy: -67.306
Dist. restrs. and SS energy: 10.004 (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: 2
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1290.181492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.181492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.622046 (E_RNA)
where:
Base-Base interactions energy: -861.403
where: short stacking energy: -373.396
Base-Backbone interact. energy: 0.912
local terms energy: -434.130668
where:
bonds (distance) C4'-P energy: -76.508
bonds (distance) P-C4' energy: -80.379
flat angles C4'-P-C4' energy: -90.788
flat angles P-C4'-P energy: -56.981
tors. eta vs tors. theta energy: -129.475
Dist. restrs. and SS energy: 4.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1258.594798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.594798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.228659 (E_RNA)
where:
Base-Base interactions energy: -815.038
where: short stacking energy: -363.158
Base-Backbone interact. energy: -0.255
local terms energy: -444.935076
where:
bonds (distance) C4'-P energy: -78.706
bonds (distance) P-C4' energy: -84.166
flat angles C4'-P-C4' energy: -93.226
flat angles P-C4'-P energy: -68.920
tors. eta vs tors. theta energy: -119.917
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1198.784407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.784407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.950351 (E_RNA)
where:
Base-Base interactions energy: -798.341
where: short stacking energy: -340.598
Base-Backbone interact. energy: 1.505
local terms energy: -403.114442
where:
bonds (distance) C4'-P energy: -62.511
bonds (distance) P-C4' energy: -72.840
flat angles C4'-P-C4' energy: -79.946
flat angles P-C4'-P energy: -64.270
tors. eta vs tors. theta energy: -123.546
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1135.722045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.722045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.592161 (E_RNA)
where:
Base-Base interactions energy: -755.718
where: short stacking energy: -308.287
Base-Backbone interact. energy: -0.440
local terms energy: -380.434425
where:
bonds (distance) C4'-P energy: -63.653
bonds (distance) P-C4' energy: -79.568
flat angles C4'-P-C4' energy: -89.096
flat angles P-C4'-P energy: -57.822
tors. eta vs tors. theta energy: -90.296
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: 8
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1128.662954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.662954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.741275 (E_RNA)
where:
Base-Base interactions energy: -728.800
where: short stacking energy: -307.412
Base-Backbone interact. energy: 1.551
local terms energy: -404.492175
where:
bonds (distance) C4'-P energy: -67.256
bonds (distance) P-C4' energy: -75.223
flat angles C4'-P-C4' energy: -90.422
flat angles P-C4'-P energy: -60.016
tors. eta vs tors. theta energy: -111.574
Dist. restrs. and SS energy: 3.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -1069.863360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.863360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.402201 (E_RNA)
where:
Base-Base interactions energy: -711.981
where: short stacking energy: -289.918
Base-Backbone interact. energy: -0.758
local terms energy: -362.663934
where:
bonds (distance) C4'-P energy: -59.812
bonds (distance) P-C4' energy: -73.950
flat angles C4'-P-C4' energy: -72.218
flat angles P-C4'-P energy: -54.785
tors. eta vs tors. theta energy: -101.898
Dist. restrs. and SS energy: 5.539 (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: 10
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -921.133029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.133029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.034874 (E_RNA)
where:
Base-Base interactions energy: -595.059
where: short stacking energy: -243.685
Base-Backbone interact. energy: -0.580
local terms energy: -327.396142
where:
bonds (distance) C4'-P energy: -69.641
bonds (distance) P-C4' energy: -70.648
flat angles C4'-P-C4' energy: -73.854
flat angles P-C4'-P energy: -42.045
tors. eta vs tors. theta energy: -71.209
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: 8, replica: 6
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -920.364007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.364007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.022274 (E_RNA)
where:
Base-Base interactions energy: -592.296
where: short stacking energy: -240.317
Base-Backbone interact. energy: -0.388
local terms energy: -332.338982
where:
bonds (distance) C4'-P energy: -77.077
bonds (distance) P-C4' energy: -70.546
flat angles C4'-P-C4' energy: -69.828
flat angles P-C4'-P energy: -50.908
tors. eta vs tors. theta energy: -63.980
Dist. restrs. and SS energy: 4.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -818.752699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.752699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.966263 (E_RNA)
where:
Base-Base interactions energy: -518.425
where: short stacking energy: -210.755
Base-Backbone interact. energy: -2.090
local terms energy: -308.451245
where:
bonds (distance) C4'-P energy: -56.102
bonds (distance) P-C4' energy: -63.719
flat angles C4'-P-C4' energy: -72.907
flat angles P-C4'-P energy: -44.550
tors. eta vs tors. theta energy: -71.174
Dist. restrs. and SS energy: 10.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -798.510967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.510967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.509900 (E_RNA)
where:
Base-Base interactions energy: -552.381
where: short stacking energy: -225.066
Base-Backbone interact. energy: -1.159
local terms energy: -250.969286
where:
bonds (distance) C4'-P energy: -51.600
bonds (distance) P-C4' energy: -35.232
flat angles C4'-P-C4' energy: -65.084
flat angles P-C4'-P energy: -33.448
tors. eta vs tors. theta energy: -65.604
Dist. restrs. and SS energy: 5.999 (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: 2
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1311.831751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.831751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.993715 (E_RNA)
where:
Base-Base interactions energy: -876.500
where: short stacking energy: -379.439
Base-Backbone interact. energy: -0.565
local terms energy: -437.929223
where:
bonds (distance) C4'-P energy: -80.593
bonds (distance) P-C4' energy: -79.533
flat angles C4'-P-C4' energy: -87.026
flat angles P-C4'-P energy: -65.621
tors. eta vs tors. theta energy: -125.156
Dist. restrs. and SS energy: 3.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1246.020705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.020705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.784844 (E_RNA)
where:
Base-Base interactions energy: -825.257
where: short stacking energy: -358.615
Base-Backbone interact. energy: -1.084
local terms energy: -420.444175
where:
bonds (distance) C4'-P energy: -68.823
bonds (distance) P-C4' energy: -86.622
flat angles C4'-P-C4' energy: -82.422
flat angles P-C4'-P energy: -54.997
tors. eta vs tors. theta energy: -127.580
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: 3, replica: 5
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1213.245585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.245585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.432169 (E_RNA)
where:
Base-Base interactions energy: -795.713
where: short stacking energy: -337.852
Base-Backbone interact. energy: -0.413
local terms energy: -418.307109
where:
bonds (distance) C4'-P energy: -80.136
bonds (distance) P-C4' energy: -87.328
flat angles C4'-P-C4' energy: -90.252
flat angles P-C4'-P energy: -41.879
tors. eta vs tors. theta energy: -118.712
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: 4, replica: 8
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1147.047408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.047408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.954719 (E_RNA)
where:
Base-Base interactions energy: -761.887
where: short stacking energy: -343.900
Base-Backbone interact. energy: 0.896
local terms energy: -387.963781
where:
bonds (distance) C4'-P energy: -79.526
bonds (distance) P-C4' energy: -74.484
flat angles C4'-P-C4' energy: -79.627
flat angles P-C4'-P energy: -48.263
tors. eta vs tors. theta energy: -106.063
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1116.933465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.933465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.160915 (E_RNA)
where:
Base-Base interactions energy: -740.179
where: short stacking energy: -308.384
Base-Backbone interact. energy: -1.341
local terms energy: -376.641367
where:
bonds (distance) C4'-P energy: -69.882
bonds (distance) P-C4' energy: -74.686
flat angles C4'-P-C4' energy: -72.212
flat angles P-C4'-P energy: -59.145
tors. eta vs tors. theta energy: -100.716
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: 6, replica: 9
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -1088.045533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.045533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.174290 (E_RNA)
where:
Base-Base interactions energy: -708.918
where: short stacking energy: -289.714
Base-Backbone interact. energy: 2.286
local terms energy: -385.541863
where:
bonds (distance) C4'-P energy: -69.313
bonds (distance) P-C4' energy: -72.363
flat angles C4'-P-C4' energy: -83.297
flat angles P-C4'-P energy: -52.943
tors. eta vs tors. theta energy: -107.626
Dist. restrs. and SS energy: 4.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -935.617939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.617939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.646614 (E_RNA)
where:
Base-Base interactions energy: -594.339
where: short stacking energy: -259.775
Base-Backbone interact. energy: -0.627
local terms energy: -348.680503
where:
bonds (distance) C4'-P energy: -69.829
bonds (distance) P-C4' energy: -81.494
flat angles C4'-P-C4' energy: -76.113
flat angles P-C4'-P energy: -42.213
tors. eta vs tors. theta energy: -79.031
Dist. restrs. and SS energy: 8.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -889.316422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.316422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.344301 (E_RNA)
where:
Base-Base interactions energy: -573.190
where: short stacking energy: -249.264
Base-Backbone interact. energy: 0.984
local terms energy: -320.137389
where:
bonds (distance) C4'-P energy: -64.938
bonds (distance) P-C4' energy: -69.890
flat angles C4'-P-C4' energy: -72.067
flat angles P-C4'-P energy: -42.546
tors. eta vs tors. theta energy: -70.697
Dist. restrs. and SS energy: 3.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -830.737384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.737384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.828085 (E_RNA)
where:
Base-Base interactions energy: -559.777
where: short stacking energy: -220.883
Base-Backbone interact. energy: 3.321
local terms energy: -277.371705
where:
bonds (distance) C4'-P energy: -70.501
bonds (distance) P-C4' energy: -51.330
flat angles C4'-P-C4' energy: -54.727
flat angles P-C4'-P energy: -40.474
tors. eta vs tors. theta energy: -60.340
Dist. restrs. and SS energy: 3.091 (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: 1
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -834.145996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.145996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.032997 (E_RNA)
where:
Base-Base interactions energy: -541.117
where: short stacking energy: -224.567
Base-Backbone interact. energy: -2.161
local terms energy: -296.755604
where:
bonds (distance) C4'-P energy: -56.663
bonds (distance) P-C4' energy: -70.049
flat angles C4'-P-C4' energy: -70.534
flat angles P-C4'-P energy: -37.906
tors. eta vs tors. theta energy: -61.603
Dist. restrs. and SS energy: 5.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1316.583918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.583918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.923579 (E_RNA)
where:
Base-Base interactions energy: -885.461
where: short stacking energy: -367.307
Base-Backbone interact. energy: -1.986
local terms energy: -433.476186
where:
bonds (distance) C4'-P energy: -76.147
bonds (distance) P-C4' energy: -82.086
flat angles C4'-P-C4' energy: -85.307
flat angles P-C4'-P energy: -62.935
tors. eta vs tors. theta energy: -127.001
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: 2, replica: 7
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1220.611781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.611781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.755638 (E_RNA)
where:
Base-Base interactions energy: -809.989
where: short stacking energy: -335.598
Base-Backbone interact. energy: -0.706
local terms energy: -411.060576
where:
bonds (distance) C4'-P energy: -78.914
bonds (distance) P-C4' energy: -77.304
flat angles C4'-P-C4' energy: -83.536
flat angles P-C4'-P energy: -48.944
tors. eta vs tors. theta energy: -122.363
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1226.794044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.794044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.091129 (E_RNA)
where:
Base-Base interactions energy: -804.964
where: short stacking energy: -365.368
Base-Backbone interact. energy: -0.550
local terms energy: -422.577007
where:
bonds (distance) C4'-P energy: -80.259
bonds (distance) P-C4' energy: -78.198
flat angles C4'-P-C4' energy: -82.750
flat angles P-C4'-P energy: -61.186
tors. eta vs tors. theta energy: -120.184
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: 4, replica: 8
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1119.184742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.184742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.286059 (E_RNA)
where:
Base-Base interactions energy: -754.371
where: short stacking energy: -307.085
Base-Backbone interact. energy: -1.303
local terms energy: -364.612362
where:
bonds (distance) C4'-P energy: -60.434
bonds (distance) P-C4' energy: -72.756
flat angles C4'-P-C4' energy: -80.703
flat angles P-C4'-P energy: -47.315
tors. eta vs tors. theta energy: -103.404
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: 9
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1085.832964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.832964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.733120 (E_RNA)
where:
Base-Base interactions energy: -739.588
where: short stacking energy: -307.761
Base-Backbone interact. energy: -1.868
local terms energy: -349.276433
where:
bonds (distance) C4'-P energy: -69.496
bonds (distance) P-C4' energy: -59.760
flat angles C4'-P-C4' energy: -76.072
flat angles P-C4'-P energy: -49.893
tors. eta vs tors. theta energy: -94.056
Dist. restrs. and SS energy: 4.900 (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: 3
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -1033.558891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.558891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.680538 (E_RNA)
where:
Base-Base interactions energy: -687.413
where: short stacking energy: -272.036
Base-Backbone interact. energy: 0.804
local terms energy: -348.071923
where:
bonds (distance) C4'-P energy: -75.474
bonds (distance) P-C4' energy: -65.744
flat angles C4'-P-C4' energy: -77.361
flat angles P-C4'-P energy: -49.950
tors. eta vs tors. theta energy: -79.543
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: 10
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -910.655755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.655755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.092440 (E_RNA)
where:
Base-Base interactions energy: -600.103
where: short stacking energy: -253.423
Base-Backbone interact. energy: -0.544
local terms energy: -315.446393
where:
bonds (distance) C4'-P energy: -60.278
bonds (distance) P-C4' energy: -39.842
flat angles C4'-P-C4' energy: -79.992
flat angles P-C4'-P energy: -53.371
tors. eta vs tors. theta energy: -81.962
Dist. restrs. and SS energy: 5.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -895.767664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.767664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.065558 (E_RNA)
where:
Base-Base interactions energy: -594.235
where: short stacking energy: -237.734
Base-Backbone interact. energy: -1.711
local terms energy: -306.119521
where:
bonds (distance) C4'-P energy: -62.143
bonds (distance) P-C4' energy: -56.494
flat angles C4'-P-C4' energy: -71.428
flat angles P-C4'-P energy: -48.480
tors. eta vs tors. theta energy: -67.573
Dist. restrs. and SS energy: 6.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -879.918301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.918301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.985547 (E_RNA)
where:
Base-Base interactions energy: -573.613
where: short stacking energy: -241.260
Base-Backbone interact. energy: -0.517
local terms energy: -313.855827
where:
bonds (distance) C4'-P energy: -60.509
bonds (distance) P-C4' energy: -63.855
flat angles C4'-P-C4' energy: -64.413
flat angles P-C4'-P energy: -45.160
tors. eta vs tors. theta energy: -79.919
Dist. restrs. and SS energy: 8.067 (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: 4
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -833.511818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.511818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.697698 (E_RNA)
where:
Base-Base interactions energy: -555.849
where: short stacking energy: -220.256
Base-Backbone interact. energy: -1.390
local terms energy: -282.458604
where:
bonds (distance) C4'-P energy: -54.352
bonds (distance) P-C4' energy: -57.066
flat angles C4'-P-C4' energy: -67.529
flat angles P-C4'-P energy: -36.720
tors. eta vs tors. theta energy: -66.793
Dist. restrs. and SS energy: 6.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1325.180823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.180823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.238741 (E_RNA)
where:
Base-Base interactions energy: -883.016
where: short stacking energy: -369.776
Base-Backbone interact. energy: 0.670
local terms energy: -443.893627
where:
bonds (distance) C4'-P energy: -80.262
bonds (distance) P-C4' energy: -76.024
flat angles C4'-P-C4' energy: -96.736
flat angles P-C4'-P energy: -62.365
tors. eta vs tors. theta energy: -128.507
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: 2, replica: 7
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1243.848431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.848431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.510645 (E_RNA)
where:
Base-Base interactions energy: -810.161
where: short stacking energy: -346.277
Base-Backbone interact. energy: -1.026
local terms energy: -433.324113
where:
bonds (distance) C4'-P energy: -81.611
bonds (distance) P-C4' energy: -80.060
flat angles C4'-P-C4' energy: -85.599
flat angles P-C4'-P energy: -65.534
tors. eta vs tors. theta energy: -120.521
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: 3, replica: 5
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1248.020321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.020321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.525159 (E_RNA)
where:
Base-Base interactions energy: -822.133
where: short stacking energy: -355.105
Base-Backbone interact. energy: 2.290
local terms energy: -430.682063
where:
bonds (distance) C4'-P energy: -75.685
bonds (distance) P-C4' energy: -72.756
flat angles C4'-P-C4' energy: -95.867
flat angles P-C4'-P energy: -60.700
tors. eta vs tors. theta energy: -125.674
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -1162.317224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.317224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.116748 (E_RNA)
where:
Base-Base interactions energy: -780.036
where: short stacking energy: -322.126
Base-Backbone interact. energy: 0.996
local terms energy: -384.076366
where:
bonds (distance) C4'-P energy: -72.281
bonds (distance) P-C4' energy: -67.910
flat angles C4'-P-C4' energy: -79.811
flat angles P-C4'-P energy: -53.974
tors. eta vs tors. theta energy: -110.100
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: 9
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -1120.247656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.247656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.199253 (E_RNA)
where:
Base-Base interactions energy: -753.943
where: short stacking energy: -293.887
Base-Backbone interact. energy: -0.807
local terms energy: -369.449832
where:
bonds (distance) C4'-P energy: -56.777
bonds (distance) P-C4' energy: -72.481
flat angles C4'-P-C4' energy: -87.908
flat angles P-C4'-P energy: -54.371
tors. eta vs tors. theta energy: -97.912
Dist. restrs. and SS energy: 3.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -1010.837694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.837694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.180717 (E_RNA)
where:
Base-Base interactions energy: -687.236
where: short stacking energy: -261.145
Base-Backbone interact. energy: -0.412
local terms energy: -324.532808
where:
bonds (distance) C4'-P energy: -50.165
bonds (distance) P-C4' energy: -72.038
flat angles C4'-P-C4' energy: -68.798
flat angles P-C4'-P energy: -51.204
tors. eta vs tors. theta energy: -82.328
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: 7, replica: 10
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -949.246708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.246708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.299948 (E_RNA)
where:
Base-Base interactions energy: -609.308
where: short stacking energy: -258.404
Base-Backbone interact. energy: -0.329
local terms energy: -346.662899
where:
bonds (distance) C4'-P energy: -72.565
bonds (distance) P-C4' energy: -71.737
flat angles C4'-P-C4' energy: -68.678
flat angles P-C4'-P energy: -51.270
tors. eta vs tors. theta energy: -82.412
Dist. restrs. and SS energy: 7.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -939.558035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.558035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.535821 (E_RNA)
where:
Base-Base interactions energy: -627.374
where: short stacking energy: -249.489
Base-Backbone interact. energy: -3.117
local terms energy: -317.044685
where:
bonds (distance) C4'-P energy: -65.879
bonds (distance) P-C4' energy: -74.598
flat angles C4'-P-C4' energy: -74.100
flat angles P-C4'-P energy: -35.676
tors. eta vs tors. theta energy: -66.791
Dist. restrs. and SS energy: 7.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -853.484662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.484662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.745401 (E_RNA)
where:
Base-Base interactions energy: -576.559
where: short stacking energy: -246.334
Base-Backbone interact. energy: 1.651
local terms energy: -284.837049
where:
bonds (distance) C4'-P energy: -47.091
bonds (distance) P-C4' energy: -57.868
flat angles C4'-P-C4' energy: -73.471
flat angles P-C4'-P energy: -36.027
tors. eta vs tors. theta energy: -70.379
Dist. restrs. and SS energy: 6.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -816.421741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.421741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.322658 (E_RNA)
where:
Base-Base interactions energy: -504.958
where: short stacking energy: -205.020
Base-Backbone interact. energy: -1.893
local terms energy: -313.471866
where:
bonds (distance) C4'-P energy: -74.291
bonds (distance) P-C4' energy: -59.413
flat angles C4'-P-C4' energy: -62.764
flat angles P-C4'-P energy: -53.499
tors. eta vs tors. theta energy: -63.504
Dist. restrs. and SS energy: 3.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1343.568447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.568447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.239208 (E_RNA)
where:
Base-Base interactions energy: -891.910
where: short stacking energy: -378.172
Base-Backbone interact. energy: -0.659
local terms energy: -453.670285
where:
bonds (distance) C4'-P energy: -84.206
bonds (distance) P-C4' energy: -81.630
flat angles C4'-P-C4' energy: -98.293
flat angles P-C4'-P energy: -53.280
tors. eta vs tors. theta energy: -136.262
Dist. restrs. and SS energy: 2.671 (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: 7
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1231.263438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.263438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.457198 (E_RNA)
where:
Base-Base interactions energy: -830.351
where: short stacking energy: -341.046
Base-Backbone interact. energy: -0.301
local terms energy: -401.805083
where:
bonds (distance) C4'-P energy: -62.269
bonds (distance) P-C4' energy: -74.800
flat angles C4'-P-C4' energy: -83.972
flat angles P-C4'-P energy: -63.600
tors. eta vs tors. theta energy: -117.164
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -1199.099948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.099948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.810680 (E_RNA)
where:
Base-Base interactions energy: -796.421
where: short stacking energy: -329.412
Base-Backbone interact. energy: -0.449
local terms energy: -402.940637
where:
bonds (distance) C4'-P energy: -62.130
bonds (distance) P-C4' energy: -82.606
flat angles C4'-P-C4' energy: -90.535
flat angles P-C4'-P energy: -58.127
tors. eta vs tors. theta energy: -109.543
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: 4, replica: 5
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -1177.224428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.224428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.417286 (E_RNA)
where:
Base-Base interactions energy: -779.678
where: short stacking energy: -319.370
Base-Backbone interact. energy: -0.670
local terms energy: -398.069705
where:
bonds (distance) C4'-P energy: -71.035
bonds (distance) P-C4' energy: -67.569
flat angles C4'-P-C4' energy: -87.497
flat angles P-C4'-P energy: -52.748
tors. eta vs tors. theta energy: -119.220
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: 5, replica: 9
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1093.891511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.891511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.330865 (E_RNA)
where:
Base-Base interactions energy: -725.479
where: short stacking energy: -299.721
Base-Backbone interact. energy: 1.350
local terms energy: -374.201700
where:
bonds (distance) C4'-P energy: -72.333
bonds (distance) P-C4' energy: -63.833
flat angles C4'-P-C4' energy: -81.197
flat angles P-C4'-P energy: -56.515
tors. eta vs tors. theta energy: -100.322
Dist. restrs. and SS energy: 4.439 (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: 3
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -1036.134716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.134716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.153482 (E_RNA)
where:
Base-Base interactions energy: -698.998
where: short stacking energy: -281.326
Base-Backbone interact. energy: 0.984
local terms energy: -339.139408
where:
bonds (distance) C4'-P energy: -48.079
bonds (distance) P-C4' energy: -73.092
flat angles C4'-P-C4' energy: -81.164
flat angles P-C4'-P energy: -51.260
tors. eta vs tors. theta energy: -85.544
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: 7, replica: 1
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -1012.267117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.267117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.830224 (E_RNA)
where:
Base-Base interactions energy: -664.207
where: short stacking energy: -268.754
Base-Backbone interact. energy: -1.163
local terms energy: -353.460465
where:
bonds (distance) C4'-P energy: -62.248
bonds (distance) P-C4' energy: -72.680
flat angles C4'-P-C4' energy: -79.269
flat angles P-C4'-P energy: -56.581
tors. eta vs tors. theta energy: -82.681
Dist. restrs. and SS energy: 6.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -925.044226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.044226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.314058 (E_RNA)
where:
Base-Base interactions energy: -599.731
where: short stacking energy: -229.355
Base-Backbone interact. energy: 2.433
local terms energy: -337.015953
where:
bonds (distance) C4'-P energy: -66.711
bonds (distance) P-C4' energy: -62.396
flat angles C4'-P-C4' energy: -73.898
flat angles P-C4'-P energy: -51.503
tors. eta vs tors. theta energy: -82.508
Dist. restrs. and SS energy: 9.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -860.799777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.799777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.048849 (E_RNA)
where:
Base-Base interactions energy: -567.828
where: short stacking energy: -232.401
Base-Backbone interact. energy: 0.901
local terms energy: -299.122053
where:
bonds (distance) C4'-P energy: -69.117
bonds (distance) P-C4' energy: -68.039
flat angles C4'-P-C4' energy: -55.152
flat angles P-C4'-P energy: -36.787
tors. eta vs tors. theta energy: -70.027
Dist. restrs. and SS energy: 5.249 (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: 4
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -805.249997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.249997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.122892 (E_RNA)
where:
Base-Base interactions energy: -535.898
where: short stacking energy: -223.054
Base-Backbone interact. energy: 0.666
local terms energy: -276.891281
where:
bonds (distance) C4'-P energy: -59.986
bonds (distance) P-C4' energy: -55.850
flat angles C4'-P-C4' energy: -56.910
flat angles P-C4'-P energy: -42.596
tors. eta vs tors. theta energy: -61.549
Dist. restrs. and SS energy: 6.873 (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: 2
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1322.531865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.531865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.949320 (E_RNA)
where:
Base-Base interactions energy: -890.017
where: short stacking energy: -382.791
Base-Backbone interact. energy: -1.113
local terms energy: -432.819206
where:
bonds (distance) C4'-P energy: -65.528
bonds (distance) P-C4' energy: -82.059
flat angles C4'-P-C4' energy: -92.553
flat angles P-C4'-P energy: -62.907
tors. eta vs tors. theta energy: -129.771
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1212.666535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.666535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.483064 (E_RNA)
where:
Base-Base interactions energy: -794.475
where: short stacking energy: -342.069
Base-Backbone interact. energy: -0.147
local terms energy: -418.861283
where:
bonds (distance) C4'-P energy: -84.596
bonds (distance) P-C4' energy: -62.139
flat angles C4'-P-C4' energy: -94.776
flat angles P-C4'-P energy: -60.589
tors. eta vs tors. theta energy: -116.762
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1210.144112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.144112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.458644 (E_RNA)
where:
Base-Base interactions energy: -807.819
where: short stacking energy: -333.304
Base-Backbone interact. energy: 0.812
local terms energy: -405.451283
where:
bonds (distance) C4'-P energy: -68.252
bonds (distance) P-C4' energy: -76.839
flat angles C4'-P-C4' energy: -83.762
flat angles P-C4'-P energy: -62.559
tors. eta vs tors. theta energy: -114.040
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: 4, replica: 5
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1165.786415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.786415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.627993 (E_RNA)
where:
Base-Base interactions energy: -756.209
where: short stacking energy: -337.283
Base-Backbone interact. energy: -0.304
local terms energy: -411.115055
where:
bonds (distance) C4'-P energy: -69.049
bonds (distance) P-C4' energy: -84.434
flat angles C4'-P-C4' energy: -83.987
flat angles P-C4'-P energy: -58.437
tors. eta vs tors. theta energy: -115.208
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1040.477879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.477879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.449633 (E_RNA)
where:
Base-Base interactions energy: -671.231
where: short stacking energy: -273.434
Base-Backbone interact. energy: 3.183
local terms energy: -379.401448
where:
bonds (distance) C4'-P energy: -68.724
bonds (distance) P-C4' energy: -71.470
flat angles C4'-P-C4' energy: -79.291
flat angles P-C4'-P energy: -62.725
tors. eta vs tors. theta energy: -97.192
Dist. restrs. and SS energy: 6.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -1039.158755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.158755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.623912 (E_RNA)
where:
Base-Base interactions energy: -696.021
where: short stacking energy: -255.052
Base-Backbone interact. energy: 1.894
local terms energy: -346.496824
where:
bonds (distance) C4'-P energy: -71.373
bonds (distance) P-C4' energy: -64.274
flat angles C4'-P-C4' energy: -75.309
flat angles P-C4'-P energy: -52.196
tors. eta vs tors. theta energy: -83.345
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: 7, replica: 1
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -970.346842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.346842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.975004 (E_RNA)
where:
Base-Base interactions energy: -633.946
where: short stacking energy: -243.473
Base-Backbone interact. energy: -2.743
local terms energy: -338.285639
where:
bonds (distance) C4'-P energy: -46.743
bonds (distance) P-C4' energy: -74.780
flat angles C4'-P-C4' energy: -80.553
flat angles P-C4'-P energy: -51.930
tors. eta vs tors. theta energy: -84.279
Dist. restrs. and SS energy: 4.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -887.803743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.803743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.012025 (E_RNA)
where:
Base-Base interactions energy: -571.647
where: short stacking energy: -232.946
Base-Backbone interact. energy: 0.653
local terms energy: -328.017970
where:
bonds (distance) C4'-P energy: -65.343
bonds (distance) P-C4' energy: -77.859
flat angles C4'-P-C4' energy: -76.497
flat angles P-C4'-P energy: -45.010
tors. eta vs tors. theta energy: -63.309
Dist. restrs. and SS energy: 11.208 (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: 437
Temperature: 1.300000
Total energy: -908.478374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.478374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.235226 (E_RNA)
where:
Base-Base interactions energy: -596.518
where: short stacking energy: -240.518
Base-Backbone interact. energy: -0.047
local terms energy: -319.669647
where:
bonds (distance) C4'-P energy: -54.070
bonds (distance) P-C4' energy: -68.092
flat angles C4'-P-C4' energy: -63.666
flat angles P-C4'-P energy: -55.529
tors. eta vs tors. theta energy: -78.314
Dist. restrs. and SS energy: 7.757 (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: 4
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -817.973626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.973626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.002500 (E_RNA)
where:
Base-Base interactions energy: -536.291
where: short stacking energy: -220.190
Base-Backbone interact. energy: 3.041
local terms energy: -290.752674
where:
bonds (distance) C4'-P energy: -58.198
bonds (distance) P-C4' energy: -69.335
flat angles C4'-P-C4' energy: -56.359
flat angles P-C4'-P energy: -39.239
tors. eta vs tors. theta energy: -67.621
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: 1, replica: 2
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1313.315955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.315955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.672558 (E_RNA)
where:
Base-Base interactions energy: -876.470
where: short stacking energy: -364.522
Base-Backbone interact. energy: -0.775
local terms energy: -440.428077
where:
bonds (distance) C4'-P energy: -78.134
bonds (distance) P-C4' energy: -86.790
flat angles C4'-P-C4' energy: -86.073
flat angles P-C4'-P energy: -56.171
tors. eta vs tors. theta energy: -133.260
Dist. restrs. and SS energy: 4.357 (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: 7
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1205.454982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.454982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.677190 (E_RNA)
where:
Base-Base interactions energy: -802.926
where: short stacking energy: -328.918
Base-Backbone interact. energy: -1.181
local terms energy: -402.570700
where:
bonds (distance) C4'-P energy: -76.658
bonds (distance) P-C4' energy: -75.682
flat angles C4'-P-C4' energy: -90.678
flat angles P-C4'-P energy: -52.888
tors. eta vs tors. theta energy: -106.666
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: 3, replica: 8
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -1194.403560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.403560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.529103 (E_RNA)
where:
Base-Base interactions energy: -792.908
where: short stacking energy: -345.590
Base-Backbone interact. energy: 0.776
local terms energy: -403.397111
where:
bonds (distance) C4'-P energy: -80.385
bonds (distance) P-C4' energy: -75.559
flat angles C4'-P-C4' energy: -81.503
flat angles P-C4'-P energy: -51.565
tors. eta vs tors. theta energy: -114.386
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: 5
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1151.125015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.125015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.633538 (E_RNA)
where:
Base-Base interactions energy: -757.732
where: short stacking energy: -328.140
Base-Backbone interact. energy: 1.247
local terms energy: -396.149146
where:
bonds (distance) C4'-P energy: -68.161
bonds (distance) P-C4' energy: -71.399
flat angles C4'-P-C4' energy: -87.482
flat angles P-C4'-P energy: -56.402
tors. eta vs tors. theta energy: -112.704
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1062.743127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.743127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.496034 (E_RNA)
where:
Base-Base interactions energy: -734.049
where: short stacking energy: -280.843
Base-Backbone interact. energy: -1.641
local terms energy: -331.805437
where:
bonds (distance) C4'-P energy: -75.084
bonds (distance) P-C4' energy: -56.362
flat angles C4'-P-C4' energy: -71.175
flat angles P-C4'-P energy: -48.963
tors. eta vs tors. theta energy: -80.222
Dist. restrs. and SS energy: 4.753 (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: 9
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -1020.553709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.553709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.242531 (E_RNA)
where:
Base-Base interactions energy: -681.414
where: short stacking energy: -277.247
Base-Backbone interact. energy: -2.327
local terms energy: -342.502003
where:
bonds (distance) C4'-P energy: -66.277
bonds (distance) P-C4' energy: -73.935
flat angles C4'-P-C4' energy: -70.514
flat angles P-C4'-P energy: -42.542
tors. eta vs tors. theta energy: -89.234
Dist. restrs. and SS energy: 5.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -920.987218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.987218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.378329 (E_RNA)
where:
Base-Base interactions energy: -594.256
where: short stacking energy: -244.285
Base-Backbone interact. energy: 5.139
local terms energy: -341.262258
where:
bonds (distance) C4'-P energy: -71.885
bonds (distance) P-C4' energy: -72.810
flat angles C4'-P-C4' energy: -70.613
flat angles P-C4'-P energy: -56.543
tors. eta vs tors. theta energy: -69.411
Dist. restrs. and SS energy: 9.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -942.052701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.052701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.273380 (E_RNA)
where:
Base-Base interactions energy: -638.126
where: short stacking energy: -235.131
Base-Backbone interact. energy: -1.735
local terms energy: -310.412272
where:
bonds (distance) C4'-P energy: -61.126
bonds (distance) P-C4' energy: -60.273
flat angles C4'-P-C4' energy: -80.928
flat angles P-C4'-P energy: -39.820
tors. eta vs tors. theta energy: -68.266
Dist. restrs. and SS energy: 8.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -931.281386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.281386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.725362 (E_RNA)
where:
Base-Base interactions energy: -631.923
where: short stacking energy: -247.614
Base-Backbone interact. energy: 1.704
local terms energy: -311.506782
where:
bonds (distance) C4'-P energy: -65.636
bonds (distance) P-C4' energy: -50.046
flat angles C4'-P-C4' energy: -65.872
flat angles P-C4'-P energy: -48.060
tors. eta vs tors. theta energy: -81.893
Dist. restrs. and SS energy: 10.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -829.629976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.629976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.417119 (E_RNA)
where:
Base-Base interactions energy: -527.303
where: short stacking energy: -218.563
Base-Backbone interact. energy: -0.229
local terms energy: -309.885552
where:
bonds (distance) C4'-P energy: -72.032
bonds (distance) P-C4' energy: -69.047
flat angles C4'-P-C4' energy: -64.321
flat angles P-C4'-P energy: -37.340
tors. eta vs tors. theta energy: -67.145
Dist. restrs. and SS energy: 7.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1297.851747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.851747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.786894 (E_RNA)
where:
Base-Base interactions energy: -860.052
where: short stacking energy: -367.043
Base-Backbone interact. energy: 0.407
local terms energy: -440.142177
where:
bonds (distance) C4'-P energy: -75.306
bonds (distance) P-C4' energy: -79.807
flat angles C4'-P-C4' energy: -87.676
flat angles P-C4'-P energy: -66.053
tors. eta vs tors. theta energy: -131.300
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1221.136545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.136545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.928097 (E_RNA)
where:
Base-Base interactions energy: -797.114
where: short stacking energy: -324.194
Base-Backbone interact. energy: -0.396
local terms energy: -425.417698
where:
bonds (distance) C4'-P energy: -85.374
bonds (distance) P-C4' energy: -80.602
flat angles C4'-P-C4' energy: -82.434
flat angles P-C4'-P energy: -61.033
tors. eta vs tors. theta energy: -115.975
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1175.625533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.625533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.952465 (E_RNA)
where:
Base-Base interactions energy: -793.482
where: short stacking energy: -299.955
Base-Backbone interact. energy: -1.464
local terms energy: -383.006095
where:
bonds (distance) C4'-P energy: -77.897
bonds (distance) P-C4' energy: -75.526
flat angles C4'-P-C4' energy: -83.729
flat angles P-C4'-P energy: -42.312
tors. eta vs tors. theta energy: -103.542
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1157.960694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.960694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.648679 (E_RNA)
where:
Base-Base interactions energy: -761.390
where: short stacking energy: -331.630
Base-Backbone interact. energy: -0.382
local terms energy: -397.876352
where:
bonds (distance) C4'-P energy: -73.182
bonds (distance) P-C4' energy: -68.772
flat angles C4'-P-C4' energy: -79.887
flat angles P-C4'-P energy: -60.136
tors. eta vs tors. theta energy: -115.900
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: 5, replica: 3
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -1099.421370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.421370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.445914 (E_RNA)
where:
Base-Base interactions energy: -727.300
where: short stacking energy: -287.378
Base-Backbone interact. energy: -3.848
local terms energy: -370.298051
where:
bonds (distance) C4'-P energy: -73.276
bonds (distance) P-C4' energy: -58.472
flat angles C4'-P-C4' energy: -79.028
flat angles P-C4'-P energy: -57.290
tors. eta vs tors. theta energy: -102.233
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -1031.942055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.942055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.882845 (E_RNA)
where:
Base-Base interactions energy: -684.064
where: short stacking energy: -265.524
Base-Backbone interact. energy: 0.195
local terms energy: -355.013055
where:
bonds (distance) C4'-P energy: -76.205
bonds (distance) P-C4' energy: -74.457
flat angles C4'-P-C4' energy: -69.562
flat angles P-C4'-P energy: -40.732
tors. eta vs tors. theta energy: -94.057
Dist. restrs. and SS energy: 6.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -949.930823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.930823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.609569 (E_RNA)
where:
Base-Base interactions energy: -643.299
where: short stacking energy: -250.634
Base-Backbone interact. energy: -0.212
local terms energy: -310.098817
where:
bonds (distance) C4'-P energy: -64.084
bonds (distance) P-C4' energy: -67.445
flat angles C4'-P-C4' energy: -71.460
flat angles P-C4'-P energy: -28.030
tors. eta vs tors. theta energy: -79.079
Dist. restrs. and SS energy: 3.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -945.942264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.942264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.520150 (E_RNA)
where:
Base-Base interactions energy: -599.845
where: short stacking energy: -245.220
Base-Backbone interact. energy: 2.493
local terms energy: -358.167796
where:
bonds (distance) C4'-P energy: -67.825
bonds (distance) P-C4' energy: -76.226
flat angles C4'-P-C4' energy: -77.611
flat angles P-C4'-P energy: -44.028
tors. eta vs tors. theta energy: -92.478
Dist. restrs. and SS energy: 9.578 (S_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: 439
Temperature: 1.300000
Total energy: -857.975289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.975289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.614751 (E_RNA)
where:
Base-Base interactions energy: -572.363
where: short stacking energy: -244.529
Base-Backbone interact. energy: -0.935
local terms energy: -291.316713
where:
bonds (distance) C4'-P energy: -69.826
bonds (distance) P-C4' energy: -51.930
flat angles C4'-P-C4' energy: -65.429
flat angles P-C4'-P energy: -36.095
tors. eta vs tors. theta energy: -68.035
Dist. restrs. and SS energy: 6.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -778.680921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.680921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.198935 (E_RNA)
where:
Base-Base interactions energy: -503.945
where: short stacking energy: -217.071
Base-Backbone interact. energy: -0.797
local terms energy: -282.457312
where:
bonds (distance) C4'-P energy: -68.655
bonds (distance) P-C4' energy: -51.592
flat angles C4'-P-C4' energy: -68.077
flat angles P-C4'-P energy: -39.625
tors. eta vs tors. theta energy: -54.509
Dist. restrs. and SS energy: 8.518 (S_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: 440
Temperature: 0.900000
Total energy: -1299.391657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.391657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.079525 (E_RNA)
where:
Base-Base interactions energy: -872.716
where: short stacking energy: -371.170
Base-Backbone interact. energy: -0.664
local terms energy: -427.699272
where:
bonds (distance) C4'-P energy: -76.126
bonds (distance) P-C4' energy: -79.973
flat angles C4'-P-C4' energy: -85.962
flat angles P-C4'-P energy: -59.081
tors. eta vs tors. theta energy: -126.558
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1241.737683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.737683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.164931 (E_RNA)
where:
Base-Base interactions energy: -825.155
where: short stacking energy: -354.653
Base-Backbone interact. energy: -0.522
local terms energy: -416.488136
where:
bonds (distance) C4'-P energy: -69.924
bonds (distance) P-C4' energy: -85.115
flat angles C4'-P-C4' energy: -87.750
flat angles P-C4'-P energy: -55.599
tors. eta vs tors. theta energy: -118.100
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: 7
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1206.153015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.153015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.084665 (E_RNA)
where:
Base-Base interactions energy: -812.429
where: short stacking energy: -325.442
Base-Backbone interact. energy: 0.216
local terms energy: -395.871485
where:
bonds (distance) C4'-P energy: -74.577
bonds (distance) P-C4' energy: -77.167
flat angles C4'-P-C4' energy: -76.574
flat angles P-C4'-P energy: -54.915
tors. eta vs tors. theta energy: -112.638
Dist. restrs. and SS energy: 1.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1175.154686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.154686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.607841 (E_RNA)
where:
Base-Base interactions energy: -760.274
where: short stacking energy: -321.266
Base-Backbone interact. energy: 3.252
local terms energy: -419.585943
where:
bonds (distance) C4'-P energy: -79.898
bonds (distance) P-C4' energy: -76.966
flat angles C4'-P-C4' energy: -85.117
flat angles P-C4'-P energy: -59.602
tors. eta vs tors. theta energy: -118.002
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: 3
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1105.238224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.238224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.695470 (E_RNA)
where:
Base-Base interactions energy: -722.426
where: short stacking energy: -286.866
Base-Backbone interact. energy: 0.835
local terms energy: -385.104142
where:
bonds (distance) C4'-P energy: -79.453
bonds (distance) P-C4' energy: -79.299
flat angles C4'-P-C4' energy: -80.977
flat angles P-C4'-P energy: -51.542
tors. eta vs tors. theta energy: -93.832
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -1079.713986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.713986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.915076 (E_RNA)
where:
Base-Base interactions energy: -719.578
where: short stacking energy: -291.724
Base-Backbone interact. energy: -1.399
local terms energy: -359.938057
where:
bonds (distance) C4'-P energy: -69.788
bonds (distance) P-C4' energy: -60.279
flat angles C4'-P-C4' energy: -78.804
flat angles P-C4'-P energy: -50.523
tors. eta vs tors. theta energy: -100.543
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -996.590183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.590183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.982083 (E_RNA)
where:
Base-Base interactions energy: -653.279
where: short stacking energy: -256.788
Base-Backbone interact. energy: -1.564
local terms energy: -347.139263
where:
bonds (distance) C4'-P energy: -67.851
bonds (distance) P-C4' energy: -57.504
flat angles C4'-P-C4' energy: -78.241
flat angles P-C4'-P energy: -57.676
tors. eta vs tors. theta energy: -85.866
Dist. restrs. and SS energy: 5.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -911.360342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.360342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.220761 (E_RNA)
where:
Base-Base interactions energy: -587.567
where: short stacking energy: -246.103
Base-Backbone interact. energy: -0.966
local terms energy: -328.687561
where:
bonds (distance) C4'-P energy: -66.007
bonds (distance) P-C4' energy: -77.885
flat angles C4'-P-C4' energy: -68.167
flat angles P-C4'-P energy: -46.024
tors. eta vs tors. theta energy: -70.604
Dist. restrs. and SS energy: 5.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -858.033876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.033876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.810790 (E_RNA)
where:
Base-Base interactions energy: -562.212
where: short stacking energy: -231.372
Base-Backbone interact. energy: 1.180
local terms energy: -302.779231
where:
bonds (distance) C4'-P energy: -51.581
bonds (distance) P-C4' energy: -64.717
flat angles C4'-P-C4' energy: -73.354
flat angles P-C4'-P energy: -43.061
tors. eta vs tors. theta energy: -70.066
Dist. restrs. and SS energy: 5.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -793.646797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.646797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.765732 (E_RNA)
where:
Base-Base interactions energy: -521.579
where: short stacking energy: -201.781
Base-Backbone interact. energy: 1.518
local terms energy: -278.705280
where:
bonds (distance) C4'-P energy: -53.288
bonds (distance) P-C4' energy: -67.026
flat angles C4'-P-C4' energy: -67.141
flat angles P-C4'-P energy: -42.515
tors. eta vs tors. theta energy: -48.734
Dist. restrs. and SS energy: 5.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1321.114556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.114556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.556284 (E_RNA)
where:
Base-Base interactions energy: -882.024
where: short stacking energy: -394.671
Base-Backbone interact. energy: -0.960
local terms energy: -439.571443
where:
bonds (distance) C4'-P energy: -79.019
bonds (distance) P-C4' energy: -75.285
flat angles C4'-P-C4' energy: -95.534
flat angles P-C4'-P energy: -56.961
tors. eta vs tors. theta energy: -132.771
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1241.115460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.115460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.864063 (E_RNA)
where:
Base-Base interactions energy: -831.742
where: short stacking energy: -363.984
Base-Backbone interact. energy: -0.563
local terms energy: -410.559026
where:
bonds (distance) C4'-P energy: -70.695
bonds (distance) P-C4' energy: -74.975
flat angles C4'-P-C4' energy: -85.571
flat angles P-C4'-P energy: -58.435
tors. eta vs tors. theta energy: -120.883
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: 3, replica: 8
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1213.838588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.838588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.708870 (E_RNA)
where:
Base-Base interactions energy: -803.574
where: short stacking energy: -339.149
Base-Backbone interact. energy: -0.482
local terms energy: -410.652363
where:
bonds (distance) C4'-P energy: -79.611
bonds (distance) P-C4' energy: -80.280
flat angles C4'-P-C4' energy: -82.596
flat angles P-C4'-P energy: -56.683
tors. eta vs tors. theta energy: -111.482
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1145.895733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.895733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.124821 (E_RNA)
where:
Base-Base interactions energy: -745.619
where: short stacking energy: -317.697
Base-Backbone interact. energy: -0.357
local terms energy: -403.148528
where:
bonds (distance) C4'-P energy: -73.088
bonds (distance) P-C4' energy: -62.307
flat angles C4'-P-C4' energy: -92.322
flat angles P-C4'-P energy: -63.583
tors. eta vs tors. theta energy: -111.849
Dist. restrs. and SS energy: 3.229 (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: 3
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1073.434390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.434390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.125586 (E_RNA)
where:
Base-Base interactions energy: -734.858
where: short stacking energy: -303.789
Base-Backbone interact. energy: 1.959
local terms energy: -344.227147
where:
bonds (distance) C4'-P energy: -62.393
bonds (distance) P-C4' energy: -57.881
flat angles C4'-P-C4' energy: -78.873
flat angles P-C4'-P energy: -43.362
tors. eta vs tors. theta energy: -101.718
Dist. restrs. and SS energy: 3.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -1061.259842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.259842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.466848 (E_RNA)
where:
Base-Base interactions energy: -692.220
where: short stacking energy: -288.460
Base-Backbone interact. energy: -0.450
local terms energy: -370.796879
where:
bonds (distance) C4'-P energy: -65.356
bonds (distance) P-C4' energy: -71.488
flat angles C4'-P-C4' energy: -84.101
flat angles P-C4'-P energy: -47.968
tors. eta vs tors. theta energy: -101.883
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -953.135767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.135767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.572893 (E_RNA)
where:
Base-Base interactions energy: -619.578
where: short stacking energy: -264.593
Base-Backbone interact. energy: 1.686
local terms energy: -339.680901
where:
bonds (distance) C4'-P energy: -60.497
bonds (distance) P-C4' energy: -72.541
flat angles C4'-P-C4' energy: -77.686
flat angles P-C4'-P energy: -39.195
tors. eta vs tors. theta energy: -89.762
Dist. restrs. and SS energy: 4.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -944.978439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.978439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.557533 (E_RNA)
where:
Base-Base interactions energy: -626.293
where: short stacking energy: -251.970
Base-Backbone interact. energy: 3.786
local terms energy: -328.050379
where:
bonds (distance) C4'-P energy: -43.109
bonds (distance) P-C4' energy: -74.347
flat angles C4'-P-C4' energy: -77.854
flat angles P-C4'-P energy: -60.805
tors. eta vs tors. theta energy: -71.935
Dist. restrs. and SS energy: 5.579 (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: 6
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -868.771123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.771123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.746020 (E_RNA)
where:
Base-Base interactions energy: -553.494
where: short stacking energy: -250.558
Base-Backbone interact. energy: 0.999
local terms energy: -324.250670
where:
bonds (distance) C4'-P energy: -66.228
bonds (distance) P-C4' energy: -67.809
flat angles C4'-P-C4' energy: -64.531
flat angles P-C4'-P energy: -47.404
tors. eta vs tors. theta energy: -78.279
Dist. restrs. and SS energy: 7.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -785.971252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.971252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.078271 (E_RNA)
where:
Base-Base interactions energy: -518.459
where: short stacking energy: -205.288
Base-Backbone interact. energy: -2.239
local terms energy: -272.380709
where:
bonds (distance) C4'-P energy: -54.369
bonds (distance) P-C4' energy: -60.515
flat angles C4'-P-C4' energy: -65.667
flat angles P-C4'-P energy: -38.205
tors. eta vs tors. theta energy: -53.625
Dist. restrs. and SS energy: 7.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1269.025652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.025652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.535215 (E_RNA)
where:
Base-Base interactions energy: -844.328
where: short stacking energy: -347.728
Base-Backbone interact. energy: -0.901
local terms energy: -425.305870
where:
bonds (distance) C4'-P energy: -85.427
bonds (distance) P-C4' energy: -75.555
flat angles C4'-P-C4' energy: -85.875
flat angles P-C4'-P energy: -67.421
tors. eta vs tors. theta energy: -111.028
Dist. restrs. and SS energy: 1.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1263.874351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.874351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.409141 (E_RNA)
where:
Base-Base interactions energy: -835.155
where: short stacking energy: -362.344
Base-Backbone interact. energy: -0.151
local terms energy: -430.103674
where:
bonds (distance) C4'-P energy: -78.278
bonds (distance) P-C4' energy: -79.110
flat angles C4'-P-C4' energy: -82.247
flat angles P-C4'-P energy: -60.627
tors. eta vs tors. theta energy: -129.842
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1189.831436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.831436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.864195 (E_RNA)
where:
Base-Base interactions energy: -780.643
where: short stacking energy: -329.657
Base-Backbone interact. energy: 1.602
local terms energy: -411.823001
where:
bonds (distance) C4'-P energy: -78.487
bonds (distance) P-C4' energy: -69.406
flat angles C4'-P-C4' energy: -84.756
flat angles P-C4'-P energy: -65.769
tors. eta vs tors. theta energy: -113.405
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: 4, replica: 5
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1162.925857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.925857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.472555 (E_RNA)
where:
Base-Base interactions energy: -758.436
where: short stacking energy: -329.890
Base-Backbone interact. energy: -0.955
local terms energy: -406.081815
where:
bonds (distance) C4'-P energy: -75.736
bonds (distance) P-C4' energy: -70.399
flat angles C4'-P-C4' energy: -90.057
flat angles P-C4'-P energy: -57.149
tors. eta vs tors. theta energy: -112.741
Dist. restrs. and SS energy: 2.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1122.586094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.586094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.621353 (E_RNA)
where:
Base-Base interactions energy: -734.191
where: short stacking energy: -283.545
Base-Backbone interact. energy: -0.564
local terms energy: -388.866112
where:
bonds (distance) C4'-P energy: -76.093
bonds (distance) P-C4' energy: -64.282
flat angles C4'-P-C4' energy: -89.978
flat angles P-C4'-P energy: -63.096
tors. eta vs tors. theta energy: -95.417
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -1052.200277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.200277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.604789 (E_RNA)
where:
Base-Base interactions energy: -689.109
where: short stacking energy: -266.118
Base-Backbone interact. energy: -0.893
local terms energy: -366.602216
where:
bonds (distance) C4'-P energy: -77.907
bonds (distance) P-C4' energy: -72.522
flat angles C4'-P-C4' energy: -80.104
flat angles P-C4'-P energy: -51.497
tors. eta vs tors. theta energy: -84.572
Dist. restrs. and SS energy: 4.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -965.056450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.056450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.753982 (E_RNA)
where:
Base-Base interactions energy: -619.004
where: short stacking energy: -238.081
Base-Backbone interact. energy: -1.106
local terms energy: -347.643486
where:
bonds (distance) C4'-P energy: -74.296
bonds (distance) P-C4' energy: -81.880
flat angles C4'-P-C4' energy: -71.759
flat angles P-C4'-P energy: -44.445
tors. eta vs tors. theta energy: -75.263
Dist. restrs. and SS energy: 2.698 (S_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: 442
Temperature: 1.250000
Total energy: -920.994804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.994804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.868639 (E_RNA)
where:
Base-Base interactions energy: -612.655
where: short stacking energy: -252.887
Base-Backbone interact. energy: -0.008
local terms energy: -310.206288
where:
bonds (distance) C4'-P energy: -60.253
bonds (distance) P-C4' energy: -56.402
flat angles C4'-P-C4' energy: -68.037
flat angles P-C4'-P energy: -51.524
tors. eta vs tors. theta energy: -73.990
Dist. restrs. and SS energy: 1.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -856.539628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.539628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.589510 (E_RNA)
where:
Base-Base interactions energy: -568.827
where: short stacking energy: -227.721
Base-Backbone interact. energy: 3.177
local terms energy: -296.939542
where:
bonds (distance) C4'-P energy: -51.760
bonds (distance) P-C4' energy: -69.159
flat angles C4'-P-C4' energy: -67.674
flat angles P-C4'-P energy: -45.917
tors. eta vs tors. theta energy: -62.430
Dist. restrs. and SS energy: 6.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -798.718651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.718651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.950343 (E_RNA)
where:
Base-Base interactions energy: -526.913
where: short stacking energy: -196.479
Base-Backbone interact. energy: 0.136
local terms energy: -277.173190
where:
bonds (distance) C4'-P energy: -52.632
bonds (distance) P-C4' energy: -72.084
flat angles C4'-P-C4' energy: -60.888
flat angles P-C4'-P energy: -41.710
tors. eta vs tors. theta energy: -49.860
Dist. restrs. and SS energy: 5.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1283.348277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.348277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.900747 (E_RNA)
where:
Base-Base interactions energy: -859.549
where: short stacking energy: -335.272
Base-Backbone interact. energy: -0.904
local terms energy: -424.447425
where:
bonds (distance) C4'-P energy: -83.546
bonds (distance) P-C4' energy: -83.666
flat angles C4'-P-C4' energy: -77.437
flat angles P-C4'-P energy: -59.122
tors. eta vs tors. theta energy: -120.677
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: 2, replica: 2
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1277.275795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.275795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.353199 (E_RNA)
where:
Base-Base interactions energy: -849.603
where: short stacking energy: -357.770
Base-Backbone interact. energy: 0.732
local terms energy: -430.481749
where:
bonds (distance) C4'-P energy: -84.723
bonds (distance) P-C4' energy: -79.867
flat angles C4'-P-C4' energy: -88.737
flat angles P-C4'-P energy: -55.766
tors. eta vs tors. theta energy: -121.388
Dist. restrs. and SS energy: 2.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1219.024331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.024331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.317444 (E_RNA)
where:
Base-Base interactions energy: -803.076
where: short stacking energy: -339.244
Base-Backbone interact. energy: -0.362
local terms energy: -416.879495
where:
bonds (distance) C4'-P energy: -68.152
bonds (distance) P-C4' energy: -75.636
flat angles C4'-P-C4' energy: -87.911
flat angles P-C4'-P energy: -58.841
tors. eta vs tors. theta energy: -126.340
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1188.062677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.062677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.024159 (E_RNA)
where:
Base-Base interactions energy: -792.255
where: short stacking energy: -343.123
Base-Backbone interact. energy: 0.038
local terms energy: -397.807505
where:
bonds (distance) C4'-P energy: -71.077
bonds (distance) P-C4' energy: -71.998
flat angles C4'-P-C4' energy: -83.553
flat angles P-C4'-P energy: -55.919
tors. eta vs tors. theta energy: -115.260
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1090.998729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.998729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.917521 (E_RNA)
where:
Base-Base interactions energy: -706.593
where: short stacking energy: -279.322
Base-Backbone interact. energy: -1.407
local terms energy: -384.917530
where:
bonds (distance) C4'-P energy: -73.543
bonds (distance) P-C4' energy: -70.555
flat angles C4'-P-C4' energy: -74.358
flat angles P-C4'-P energy: -63.694
tors. eta vs tors. theta energy: -102.768
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: 6, replica: 3
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -1066.934889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.934889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.713248 (E_RNA)
where:
Base-Base interactions energy: -711.222
where: short stacking energy: -280.315
Base-Backbone interact. energy: -2.660
local terms energy: -354.831383
where:
bonds (distance) C4'-P energy: -71.737
bonds (distance) P-C4' energy: -69.087
flat angles C4'-P-C4' energy: -76.190
flat angles P-C4'-P energy: -48.466
tors. eta vs tors. theta energy: -89.351
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -932.911980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.911980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.239304 (E_RNA)
where:
Base-Base interactions energy: -619.350
where: short stacking energy: -252.246
Base-Backbone interact. energy: -3.197
local terms energy: -315.692545
where:
bonds (distance) C4'-P energy: -66.927
bonds (distance) P-C4' energy: -67.827
flat angles C4'-P-C4' energy: -61.386
flat angles P-C4'-P energy: -46.389
tors. eta vs tors. theta energy: -73.163
Dist. restrs. and SS energy: 5.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -917.945961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.945961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.459631 (E_RNA)
where:
Base-Base interactions energy: -619.090
where: short stacking energy: -249.270
Base-Backbone interact. energy: 0.291
local terms energy: -309.660521
where:
bonds (distance) C4'-P energy: -57.461
bonds (distance) P-C4' energy: -62.011
flat angles C4'-P-C4' energy: -75.339
flat angles P-C4'-P energy: -37.717
tors. eta vs tors. theta energy: -77.133
Dist. restrs. and SS energy: 10.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -878.583354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.583354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.706961 (E_RNA)
where:
Base-Base interactions energy: -556.931
where: short stacking energy: -236.157
Base-Backbone interact. energy: -0.351
local terms energy: -332.425249
where:
bonds (distance) C4'-P energy: -66.952
bonds (distance) P-C4' energy: -64.076
flat angles C4'-P-C4' energy: -79.525
flat angles P-C4'-P energy: -47.338
tors. eta vs tors. theta energy: -74.534
Dist. restrs. and SS energy: 11.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -824.290826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.290826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.382460 (E_RNA)
where:
Base-Base interactions energy: -516.717
where: short stacking energy: -212.982
Base-Backbone interact. energy: 1.902
local terms energy: -317.567567
where:
bonds (distance) C4'-P energy: -49.428
bonds (distance) P-C4' energy: -71.504
flat angles C4'-P-C4' energy: -85.613
flat angles P-C4'-P energy: -44.926
tors. eta vs tors. theta energy: -66.096
Dist. restrs. and SS energy: 8.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1294.624679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.624679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.650799 (E_RNA)
where:
Base-Base interactions energy: -859.181
where: short stacking energy: -353.158
Base-Backbone interact. energy: -1.445
local terms energy: -436.025089
where:
bonds (distance) C4'-P energy: -94.666
bonds (distance) P-C4' energy: -84.035
flat angles C4'-P-C4' energy: -81.118
flat angles P-C4'-P energy: -59.544
tors. eta vs tors. theta energy: -116.663
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: 2, replica: 2
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1293.493483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.493483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.884687 (E_RNA)
where:
Base-Base interactions energy: -867.577
where: short stacking energy: -373.822
Base-Backbone interact. energy: -0.253
local terms energy: -428.054547
where:
bonds (distance) C4'-P energy: -74.156
bonds (distance) P-C4' energy: -71.739
flat angles C4'-P-C4' energy: -91.807
flat angles P-C4'-P energy: -65.694
tors. eta vs tors. theta energy: -124.659
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1190.703568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.703568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.703147 (E_RNA)
where:
Base-Base interactions energy: -791.016
where: short stacking energy: -313.694
Base-Backbone interact. energy: -0.132
local terms energy: -400.555128
where:
bonds (distance) C4'-P energy: -70.456
bonds (distance) P-C4' energy: -67.556
flat angles C4'-P-C4' energy: -90.860
flat angles P-C4'-P energy: -63.682
tors. eta vs tors. theta energy: -108.001
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: 8
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1200.791756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.791756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.831780 (E_RNA)
where:
Base-Base interactions energy: -805.883
where: short stacking energy: -347.315
Base-Backbone interact. energy: -1.085
local terms energy: -395.863933
where:
bonds (distance) C4'-P energy: -73.443
bonds (distance) P-C4' energy: -84.865
flat angles C4'-P-C4' energy: -79.483
flat angles P-C4'-P energy: -40.817
tors. eta vs tors. theta energy: -117.256
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: 5, replica: 9
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1110.220166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.220166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.450404 (E_RNA)
where:
Base-Base interactions energy: -739.013
where: short stacking energy: -321.739
Base-Backbone interact. energy: -0.703
local terms energy: -371.734178
where:
bonds (distance) C4'-P energy: -65.854
bonds (distance) P-C4' energy: -78.858
flat angles C4'-P-C4' energy: -81.658
flat angles P-C4'-P energy: -38.827
tors. eta vs tors. theta energy: -106.536
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -1073.132516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.132516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.650821 (E_RNA)
where:
Base-Base interactions energy: -712.576
where: short stacking energy: -289.554
Base-Backbone interact. energy: -0.481
local terms energy: -361.594575
where:
bonds (distance) C4'-P energy: -71.531
bonds (distance) P-C4' energy: -64.793
flat angles C4'-P-C4' energy: -83.019
flat angles P-C4'-P energy: -45.438
tors. eta vs tors. theta energy: -96.814
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -928.475619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.475619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.498915 (E_RNA)
where:
Base-Base interactions energy: -588.791
where: short stacking energy: -237.915
Base-Backbone interact. energy: -0.489
local terms energy: -345.219582
where:
bonds (distance) C4'-P energy: -81.016
bonds (distance) P-C4' energy: -65.460
flat angles C4'-P-C4' energy: -76.091
flat angles P-C4'-P energy: -55.442
tors. eta vs tors. theta energy: -67.211
Dist. restrs. and SS energy: 6.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -900.449122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.449122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.585560 (E_RNA)
where:
Base-Base interactions energy: -598.001
where: short stacking energy: -238.390
Base-Backbone interact. energy: -1.578
local terms energy: -309.006769
where:
bonds (distance) C4'-P energy: -52.190
bonds (distance) P-C4' energy: -64.652
flat angles C4'-P-C4' energy: -73.710
flat angles P-C4'-P energy: -48.426
tors. eta vs tors. theta energy: -70.029
Dist. restrs. and SS energy: 8.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -842.413113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.413113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.875119 (E_RNA)
where:
Base-Base interactions energy: -549.906
where: short stacking energy: -221.884
Base-Backbone interact. energy: -0.417
local terms energy: -297.551993
where:
bonds (distance) C4'-P energy: -61.175
bonds (distance) P-C4' energy: -64.407
flat angles C4'-P-C4' energy: -55.364
flat angles P-C4'-P energy: -44.482
tors. eta vs tors. theta energy: -72.125
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -821.479965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.479965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.505527 (E_RNA)
where:
Base-Base interactions energy: -505.954
where: short stacking energy: -199.755
Base-Backbone interact. energy: -1.501
local terms energy: -324.050172
where:
bonds (distance) C4'-P energy: -74.945
bonds (distance) P-C4' energy: -70.081
flat angles C4'-P-C4' energy: -63.056
flat angles P-C4'-P energy: -58.609
tors. eta vs tors. theta energy: -57.360
Dist. restrs. and SS energy: 10.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1285.059331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.059331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.496780 (E_RNA)
where:
Base-Base interactions energy: -863.979
where: short stacking energy: -353.509
Base-Backbone interact. energy: -0.393
local terms energy: -422.125449
where:
bonds (distance) C4'-P energy: -80.534
bonds (distance) P-C4' energy: -72.757
flat angles C4'-P-C4' energy: -86.111
flat angles P-C4'-P energy: -63.575
tors. eta vs tors. theta energy: -119.148
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: 2
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1249.922862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.922862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.185202 (E_RNA)
where:
Base-Base interactions energy: -831.848
where: short stacking energy: -359.358
Base-Backbone interact. energy: -0.898
local terms energy: -419.439249
where:
bonds (distance) C4'-P energy: -79.335
bonds (distance) P-C4' energy: -62.220
flat angles C4'-P-C4' energy: -93.043
flat angles P-C4'-P energy: -61.290
tors. eta vs tors. theta energy: -123.551
Dist. restrs. and SS energy: 2.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -1188.305014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.305014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.130646 (E_RNA)
where:
Base-Base interactions energy: -778.284
where: short stacking energy: -352.455
Base-Backbone interact. energy: -0.429
local terms energy: -410.417381
where:
bonds (distance) C4'-P energy: -71.482
bonds (distance) P-C4' energy: -82.154
flat angles C4'-P-C4' energy: -76.513
flat angles P-C4'-P energy: -60.815
tors. eta vs tors. theta energy: -119.453
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: 4, replica: 8
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -1179.625462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.625462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.676319 (E_RNA)
where:
Base-Base interactions energy: -796.793
where: short stacking energy: -318.103
Base-Backbone interact. energy: -0.064
local terms energy: -383.819381
where:
bonds (distance) C4'-P energy: -72.696
bonds (distance) P-C4' energy: -66.191
flat angles C4'-P-C4' energy: -86.991
flat angles P-C4'-P energy: -44.297
tors. eta vs tors. theta energy: -113.644
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -1077.114152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.114152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.343511 (E_RNA)
where:
Base-Base interactions energy: -728.161
where: short stacking energy: -294.656
Base-Backbone interact. energy: -0.892
local terms energy: -352.290933
where:
bonds (distance) C4'-P energy: -75.304
bonds (distance) P-C4' energy: -52.745
flat angles C4'-P-C4' energy: -80.510
flat angles P-C4'-P energy: -49.624
tors. eta vs tors. theta energy: -94.108
Dist. restrs. and SS energy: 4.229 (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: 3
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -1078.756971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.756971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.866707 (E_RNA)
where:
Base-Base interactions energy: -733.876
where: short stacking energy: -308.117
Base-Backbone interact. energy: -2.110
local terms energy: -343.881101
where:
bonds (distance) C4'-P energy: -66.326
bonds (distance) P-C4' energy: -65.205
flat angles C4'-P-C4' energy: -76.983
flat angles P-C4'-P energy: -40.991
tors. eta vs tors. theta energy: -94.376
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: 7, replica: 1
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -952.276761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.276761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.568421 (E_RNA)
where:
Base-Base interactions energy: -618.045
where: short stacking energy: -239.729
Base-Backbone interact. energy: -0.522
local terms energy: -339.001292
where:
bonds (distance) C4'-P energy: -68.747
bonds (distance) P-C4' energy: -78.772
flat angles C4'-P-C4' energy: -60.474
flat angles P-C4'-P energy: -46.278
tors. eta vs tors. theta energy: -84.731
Dist. restrs. and SS energy: 5.292 (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: 6
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -901.783999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.783999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.466517 (E_RNA)
where:
Base-Base interactions energy: -591.386
where: short stacking energy: -233.524
Base-Backbone interact. energy: 2.528
local terms energy: -317.608890
where:
bonds (distance) C4'-P energy: -63.511
bonds (distance) P-C4' energy: -76.841
flat angles C4'-P-C4' energy: -70.946
flat angles P-C4'-P energy: -46.554
tors. eta vs tors. theta energy: -59.757
Dist. restrs. and SS energy: 4.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -829.816566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.816566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.840530 (E_RNA)
where:
Base-Base interactions energy: -551.126
where: short stacking energy: -214.941
Base-Backbone interact. energy: 1.586
local terms energy: -283.299969
where:
bonds (distance) C4'-P energy: -53.930
bonds (distance) P-C4' energy: -63.047
flat angles C4'-P-C4' energy: -59.683
flat angles P-C4'-P energy: -48.172
tors. eta vs tors. theta energy: -58.467
Dist. restrs. and SS energy: 3.024 (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: 10
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -832.009276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.009276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.964804 (E_RNA)
where:
Base-Base interactions energy: -555.056
where: short stacking energy: -213.505
Base-Backbone interact. energy: -1.791
local terms energy: -281.117981
where:
bonds (distance) C4'-P energy: -40.648
bonds (distance) P-C4' energy: -62.918
flat angles C4'-P-C4' energy: -74.751
flat angles P-C4'-P energy: -33.187
tors. eta vs tors. theta energy: -69.613
Dist. restrs. and SS energy: 5.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1295.378049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.378049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.537295 (E_RNA)
where:
Base-Base interactions energy: -851.799
where: short stacking energy: -362.821
Base-Backbone interact. energy: 0.158
local terms energy: -444.896753
where:
bonds (distance) C4'-P energy: -83.986
bonds (distance) P-C4' energy: -77.160
flat angles C4'-P-C4' energy: -89.602
flat angles P-C4'-P energy: -65.485
tors. eta vs tors. theta energy: -128.664
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: 2, replica: 7
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1258.136858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.136858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.323723 (E_RNA)
where:
Base-Base interactions energy: -836.897
where: short stacking energy: -361.057
Base-Backbone interact. energy: 0.096
local terms energy: -422.522771
where:
bonds (distance) C4'-P energy: -81.575
bonds (distance) P-C4' energy: -71.156
flat angles C4'-P-C4' energy: -83.207
flat angles P-C4'-P energy: -66.214
tors. eta vs tors. theta energy: -120.370
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: 3, replica: 8
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1188.912587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.912587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.261636 (E_RNA)
where:
Base-Base interactions energy: -799.619
where: short stacking energy: -322.516
Base-Backbone interact. energy: -0.905
local terms energy: -391.737615
where:
bonds (distance) C4'-P energy: -74.537
bonds (distance) P-C4' energy: -83.746
flat angles C4'-P-C4' energy: -72.189
flat angles P-C4'-P energy: -54.360
tors. eta vs tors. theta energy: -106.906
Dist. restrs. and SS energy: 3.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1188.053731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.053731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.704377 (E_RNA)
where:
Base-Base interactions energy: -775.229
where: short stacking energy: -320.363
Base-Backbone interact. energy: -0.812
local terms energy: -414.663708
where:
bonds (distance) C4'-P energy: -71.373
bonds (distance) P-C4' energy: -77.346
flat angles C4'-P-C4' energy: -82.593
flat angles P-C4'-P energy: -60.648
tors. eta vs tors. theta energy: -122.703
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1109.739201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.739201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.279641 (E_RNA)
where:
Base-Base interactions energy: -748.017
where: short stacking energy: -305.780
Base-Backbone interact. energy: 0.090
local terms energy: -364.352567
where:
bonds (distance) C4'-P energy: -58.035
bonds (distance) P-C4' energy: -56.242
flat angles C4'-P-C4' energy: -86.622
flat angles P-C4'-P energy: -64.331
tors. eta vs tors. theta energy: -99.124
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -1040.426044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.426044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.249107 (E_RNA)
where:
Base-Base interactions energy: -703.856
where: short stacking energy: -286.024
Base-Backbone interact. energy: 4.170
local terms energy: -343.562971
where:
bonds (distance) C4'-P energy: -59.134
bonds (distance) P-C4' energy: -74.752
flat angles C4'-P-C4' energy: -66.097
flat angles P-C4'-P energy: -51.698
tors. eta vs tors. theta energy: -91.882
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -946.359173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.359173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.209244 (E_RNA)
where:
Base-Base interactions energy: -627.262
where: short stacking energy: -267.200
Base-Backbone interact. energy: -1.517
local terms energy: -324.429717
where:
bonds (distance) C4'-P energy: -68.242
bonds (distance) P-C4' energy: -55.554
flat angles C4'-P-C4' energy: -76.340
flat angles P-C4'-P energy: -41.244
tors. eta vs tors. theta energy: -83.049
Dist. restrs. and SS energy: 6.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -866.318893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.318893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.748614 (E_RNA)
where:
Base-Base interactions energy: -563.718
where: short stacking energy: -240.917
Base-Backbone interact. energy: -0.029
local terms energy: -306.001698
where:
bonds (distance) C4'-P energy: -63.299
bonds (distance) P-C4' energy: -69.455
flat angles C4'-P-C4' energy: -66.961
flat angles P-C4'-P energy: -37.334
tors. eta vs tors. theta energy: -68.953
Dist. restrs. and SS energy: 3.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -872.326341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.326341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.453465 (E_RNA)
where:
Base-Base interactions energy: -573.000
where: short stacking energy: -243.141
Base-Backbone interact. energy: -1.191
local terms energy: -307.262794
where:
bonds (distance) C4'-P energy: -70.175
bonds (distance) P-C4' energy: -60.544
flat angles C4'-P-C4' energy: -65.797
flat angles P-C4'-P energy: -45.296
tors. eta vs tors. theta energy: -65.451
Dist. restrs. and SS energy: 9.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -798.129983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.129983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.319399 (E_RNA)
where:
Base-Base interactions energy: -539.555
where: short stacking energy: -199.664
Base-Backbone interact. energy: 1.944
local terms energy: -272.708129
where:
bonds (distance) C4'-P energy: -58.899
bonds (distance) P-C4' energy: -56.559
flat angles C4'-P-C4' energy: -60.118
flat angles P-C4'-P energy: -43.891
tors. eta vs tors. theta energy: -53.242
Dist. restrs. and SS energy: 12.189 (S_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: 447
Temperature: 0.900000
Total energy: -1294.666395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.666395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.692471 (E_RNA)
where:
Base-Base interactions energy: -866.181
where: short stacking energy: -379.633
Base-Backbone interact. energy: -1.095
local terms energy: -428.416986
where:
bonds (distance) C4'-P energy: -69.627
bonds (distance) P-C4' energy: -87.056
flat angles C4'-P-C4' energy: -89.295
flat angles P-C4'-P energy: -55.384
tors. eta vs tors. theta energy: -127.054
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: 2, replica: 7
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -1240.444211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.444211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.247588 (E_RNA)
where:
Base-Base interactions energy: -824.156
where: short stacking energy: -344.404
Base-Backbone interact. energy: -0.722
local terms energy: -416.369737
where:
bonds (distance) C4'-P energy: -75.502
bonds (distance) P-C4' energy: -78.819
flat angles C4'-P-C4' energy: -80.940
flat angles P-C4'-P energy: -64.426
tors. eta vs tors. theta energy: -116.683
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1167.953537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.953537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.698130 (E_RNA)
where:
Base-Base interactions energy: -780.520
where: short stacking energy: -329.729
Base-Backbone interact. energy: -0.930
local terms energy: -387.248155
where:
bonds (distance) C4'-P energy: -74.211
bonds (distance) P-C4' energy: -79.249
flat angles C4'-P-C4' energy: -84.231
flat angles P-C4'-P energy: -41.136
tors. eta vs tors. theta energy: -108.421
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: 4, replica: 5
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -1141.223808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.223808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.194989 (E_RNA)
where:
Base-Base interactions energy: -742.123
where: short stacking energy: -296.128
Base-Backbone interact. energy: -1.187
local terms energy: -399.884845
where:
bonds (distance) C4'-P energy: -83.777
bonds (distance) P-C4' energy: -79.660
flat angles C4'-P-C4' energy: -84.218
flat angles P-C4'-P energy: -51.174
tors. eta vs tors. theta energy: -101.055
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -1152.566917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.566917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.502156 (E_RNA)
where:
Base-Base interactions energy: -786.843
where: short stacking energy: -319.515
Base-Backbone interact. energy: -1.861
local terms energy: -366.797676
where:
bonds (distance) C4'-P energy: -67.719
bonds (distance) P-C4' energy: -64.991
flat angles C4'-P-C4' energy: -81.531
flat angles P-C4'-P energy: -44.993
tors. eta vs tors. theta energy: -107.563
Dist. restrs. and SS energy: 2.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -1043.622865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.622865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.802405 (E_RNA)
where:
Base-Base interactions energy: -711.128
where: short stacking energy: -268.707
Base-Backbone interact. energy: -1.634
local terms energy: -332.040079
where:
bonds (distance) C4'-P energy: -63.433
bonds (distance) P-C4' energy: -66.164
flat angles C4'-P-C4' energy: -73.327
flat angles P-C4'-P energy: -42.669
tors. eta vs tors. theta energy: -86.447
Dist. restrs. and SS energy: 1.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -922.921365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.921365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.953591 (E_RNA)
where:
Base-Base interactions energy: -590.000
where: short stacking energy: -247.397
Base-Backbone interact. energy: -0.506
local terms energy: -334.447558
where:
bonds (distance) C4'-P energy: -59.978
bonds (distance) P-C4' energy: -73.293
flat angles C4'-P-C4' energy: -75.261
flat angles P-C4'-P energy: -53.344
tors. eta vs tors. theta energy: -72.571
Dist. restrs. and SS energy: 2.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -883.975698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.975698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.780527 (E_RNA)
where:
Base-Base interactions energy: -603.776
where: short stacking energy: -250.571
Base-Backbone interact. energy: 1.782
local terms energy: -292.785855
where:
bonds (distance) C4'-P energy: -63.491
bonds (distance) P-C4' energy: -51.015
flat angles C4'-P-C4' energy: -75.994
flat angles P-C4'-P energy: -35.731
tors. eta vs tors. theta energy: -66.555
Dist. restrs. and SS energy: 10.805 (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: 447
Temperature: 1.300000
Total energy: -870.267740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.267740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.116831 (E_RNA)
where:
Base-Base interactions energy: -547.848
where: short stacking energy: -241.489
Base-Backbone interact. energy: 0.879
local terms energy: -327.148428
where:
bonds (distance) C4'-P energy: -53.675
bonds (distance) P-C4' energy: -72.737
flat angles C4'-P-C4' energy: -72.752
flat angles P-C4'-P energy: -57.460
tors. eta vs tors. theta energy: -70.524
Dist. restrs. and SS energy: 3.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -823.937705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.937705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.019510 (E_RNA)
where:
Base-Base interactions energy: -570.783
where: short stacking energy: -231.726
Base-Backbone interact. energy: 1.652
local terms energy: -271.888642
where:
bonds (distance) C4'-P energy: -49.879
bonds (distance) P-C4' energy: -57.461
flat angles C4'-P-C4' energy: -60.891
flat angles P-C4'-P energy: -46.111
tors. eta vs tors. theta energy: -57.547
Dist. restrs. and SS energy: 17.082 (S_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: 448
Temperature: 0.900000
Total energy: -1301.906233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.906233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.710425 (E_RNA)
where:
Base-Base interactions energy: -878.303
where: short stacking energy: -385.622
Base-Backbone interact. energy: 0.370
local terms energy: -425.776582
where:
bonds (distance) C4'-P energy: -71.354
bonds (distance) P-C4' energy: -71.347
flat angles C4'-P-C4' energy: -86.995
flat angles P-C4'-P energy: -64.326
tors. eta vs tors. theta energy: -131.754
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1229.741722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.741722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.346404 (E_RNA)
where:
Base-Base interactions energy: -824.117
where: short stacking energy: -361.663
Base-Backbone interact. energy: 1.053
local terms energy: -409.282097
where:
bonds (distance) C4'-P energy: -65.373
bonds (distance) P-C4' energy: -85.936
flat angles C4'-P-C4' energy: -86.431
flat angles P-C4'-P energy: -52.881
tors. eta vs tors. theta energy: -118.660
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: 3, replica: 5
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1206.742349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.742349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.382453 (E_RNA)
where:
Base-Base interactions energy: -797.936
where: short stacking energy: -337.079
Base-Backbone interact. energy: -0.637
local terms energy: -409.809921
where:
bonds (distance) C4'-P energy: -74.957
bonds (distance) P-C4' energy: -77.379
flat angles C4'-P-C4' energy: -83.489
flat angles P-C4'-P energy: -59.741
tors. eta vs tors. theta energy: -114.245
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1164.431601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.431601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.077835 (E_RNA)
where:
Base-Base interactions energy: -801.700
where: short stacking energy: -323.329
Base-Backbone interact. energy: -0.275
local terms energy: -364.102478
where:
bonds (distance) C4'-P energy: -56.185
bonds (distance) P-C4' energy: -72.233
flat angles C4'-P-C4' energy: -80.680
flat angles P-C4'-P energy: -49.657
tors. eta vs tors. theta energy: -105.348
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: 5, replica: 3
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1085.279713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.279713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.734805 (E_RNA)
where:
Base-Base interactions energy: -717.793
where: short stacking energy: -277.011
Base-Backbone interact. energy: -5.908
local terms energy: -362.033372
where:
bonds (distance) C4'-P energy: -74.764
bonds (distance) P-C4' energy: -68.875
flat angles C4'-P-C4' energy: -74.572
flat angles P-C4'-P energy: -48.363
tors. eta vs tors. theta energy: -95.460
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: 9
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -1044.244420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.244420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.309856 (E_RNA)
where:
Base-Base interactions energy: -686.008
where: short stacking energy: -301.386
Base-Backbone interact. energy: -0.767
local terms energy: -359.534851
where:
bonds (distance) C4'-P energy: -60.686
bonds (distance) P-C4' energy: -63.386
flat angles C4'-P-C4' energy: -82.065
flat angles P-C4'-P energy: -43.292
tors. eta vs tors. theta energy: -110.107
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -952.955906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.955906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.748431 (E_RNA)
where:
Base-Base interactions energy: -638.941
where: short stacking energy: -237.138
Base-Backbone interact. energy: 0.817
local terms energy: -319.623878
where:
bonds (distance) C4'-P energy: -72.053
bonds (distance) P-C4' energy: -60.934
flat angles C4'-P-C4' energy: -58.274
flat angles P-C4'-P energy: -53.064
tors. eta vs tors. theta energy: -75.299
Dist. restrs. and SS energy: 4.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -892.314533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.314533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.262633 (E_RNA)
where:
Base-Base interactions energy: -557.599
where: short stacking energy: -230.879
Base-Backbone interact. energy: -0.658
local terms energy: -343.005654
where:
bonds (distance) C4'-P energy: -72.893
bonds (distance) P-C4' energy: -63.739
flat angles C4'-P-C4' energy: -72.491
flat angles P-C4'-P energy: -51.467
tors. eta vs tors. theta energy: -82.415
Dist. restrs. and SS energy: 8.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -853.060404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.060404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.444838 (E_RNA)
where:
Base-Base interactions energy: -550.270
where: short stacking energy: -232.121
Base-Backbone interact. energy: -1.752
local terms energy: -305.422799
where:
bonds (distance) C4'-P energy: -43.752
bonds (distance) P-C4' energy: -70.474
flat angles C4'-P-C4' energy: -70.162
flat angles P-C4'-P energy: -56.575
tors. eta vs tors. theta energy: -64.459
Dist. restrs. and SS energy: 4.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -816.506050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.506050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.917881 (E_RNA)
where:
Base-Base interactions energy: -537.282
where: short stacking energy: -215.999
Base-Backbone interact. energy: -0.270
local terms energy: -282.365460
where:
bonds (distance) C4'-P energy: -47.893
bonds (distance) P-C4' energy: -59.374
flat angles C4'-P-C4' energy: -60.202
flat angles P-C4'-P energy: -38.979
tors. eta vs tors. theta energy: -75.917
Dist. restrs. and SS energy: 3.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1291.265265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.265265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.447356 (E_RNA)
where:
Base-Base interactions energy: -861.671
where: short stacking energy: -372.619
Base-Backbone interact. energy: -0.611
local terms energy: -431.165936
where:
bonds (distance) C4'-P energy: -71.371
bonds (distance) P-C4' energy: -75.671
flat angles C4'-P-C4' energy: -87.602
flat angles P-C4'-P energy: -69.206
tors. eta vs tors. theta energy: -127.316
Dist. restrs. and SS energy: 2.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1235.187179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.187179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.013387 (E_RNA)
where:
Base-Base interactions energy: -809.923
where: short stacking energy: -356.351
Base-Backbone interact. energy: -1.346
local terms energy: -424.744445
where:
bonds (distance) C4'-P energy: -68.277
bonds (distance) P-C4' energy: -73.835
flat angles C4'-P-C4' energy: -85.100
flat angles P-C4'-P energy: -70.858
tors. eta vs tors. theta energy: -126.674
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: 5
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1168.464593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.464593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.376869 (E_RNA)
where:
Base-Base interactions energy: -776.323
where: short stacking energy: -324.098
Base-Backbone interact. energy: -0.146
local terms energy: -393.907685
where:
bonds (distance) C4'-P energy: -73.597
bonds (distance) P-C4' energy: -66.547
flat angles C4'-P-C4' energy: -87.865
flat angles P-C4'-P energy: -62.472
tors. eta vs tors. theta energy: -103.428
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -1175.666408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.666408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.116923 (E_RNA)
where:
Base-Base interactions energy: -780.558
where: short stacking energy: -319.502
Base-Backbone interact. energy: -0.926
local terms energy: -396.632541
where:
bonds (distance) C4'-P energy: -59.537
bonds (distance) P-C4' energy: -79.620
flat angles C4'-P-C4' energy: -87.418
flat angles P-C4'-P energy: -60.083
tors. eta vs tors. theta energy: -109.974
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -1141.425270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.425270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.289258 (E_RNA)
where:
Base-Base interactions energy: -772.493
where: short stacking energy: -313.088
Base-Backbone interact. energy: -1.048
local terms energy: -372.748200
where:
bonds (distance) C4'-P energy: -70.364
bonds (distance) P-C4' energy: -77.838
flat angles C4'-P-C4' energy: -73.395
flat angles P-C4'-P energy: -52.201
tors. eta vs tors. theta energy: -98.950
Dist. restrs. and SS energy: 4.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -1072.317787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.317787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.956053 (E_RNA)
where:
Base-Base interactions energy: -712.546
where: short stacking energy: -283.209
Base-Backbone interact. energy: 0.220
local terms energy: -360.629974
where:
bonds (distance) C4'-P energy: -58.420
bonds (distance) P-C4' energy: -73.989
flat angles C4'-P-C4' energy: -70.833
flat angles P-C4'-P energy: -54.571
tors. eta vs tors. theta energy: -102.816
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: 7, replica: 1
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -957.932873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.932873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.654186 (E_RNA)
where:
Base-Base interactions energy: -641.959
where: short stacking energy: -258.335
Base-Backbone interact. energy: -0.899
local terms energy: -319.796545
where:
bonds (distance) C4'-P energy: -59.633
bonds (distance) P-C4' energy: -68.311
flat angles C4'-P-C4' energy: -71.800
flat angles P-C4'-P energy: -44.973
tors. eta vs tors. theta energy: -75.079
Dist. restrs. and SS energy: 4.721 (S_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: 449
Temperature: 1.250000
Total energy: -861.209438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.209438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.221907 (E_RNA)
where:
Base-Base interactions energy: -578.539
where: short stacking energy: -234.251
Base-Backbone interact. energy: -2.589
local terms energy: -285.094413
where:
bonds (distance) C4'-P energy: -53.431
bonds (distance) P-C4' energy: -64.405
flat angles C4'-P-C4' energy: -70.240
flat angles P-C4'-P energy: -41.259
tors. eta vs tors. theta energy: -55.759
Dist. restrs. and SS energy: 5.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -860.719922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.719922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.070270 (E_RNA)
where:
Base-Base interactions energy: -558.658
where: short stacking energy: -230.736
Base-Backbone interact. energy: 6.719
local terms energy: -315.131461
where:
bonds (distance) C4'-P energy: -69.283
bonds (distance) P-C4' energy: -76.016
flat angles C4'-P-C4' energy: -62.544
flat angles P-C4'-P energy: -34.316
tors. eta vs tors. theta energy: -72.972
Dist. restrs. and SS energy: 6.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -785.367329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.367329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.330507 (E_RNA)
where:
Base-Base interactions energy: -485.066
where: short stacking energy: -197.954
Base-Backbone interact. energy: 1.235
local terms energy: -307.499039
where:
bonds (distance) C4'-P energy: -59.092
bonds (distance) P-C4' energy: -74.405
flat angles C4'-P-C4' energy: -71.681
flat angles P-C4'-P energy: -52.575
tors. eta vs tors. theta energy: -49.746
Dist. restrs. and SS energy: 5.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1314.491781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.491781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.987223 (E_RNA)
where:
Base-Base interactions energy: -860.902
where: short stacking energy: -377.588
Base-Backbone interact. energy: -0.226
local terms energy: -455.859610
where:
bonds (distance) C4'-P energy: -78.083
bonds (distance) P-C4' energy: -79.078
flat angles C4'-P-C4' energy: -95.720
flat angles P-C4'-P energy: -70.465
tors. eta vs tors. theta energy: -132.514
Dist. restrs. and SS energy: 2.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1251.834375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.834375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.353794 (E_RNA)
where:
Base-Base interactions energy: -842.283
where: short stacking energy: -351.311
Base-Backbone interact. energy: -0.178
local terms energy: -411.892576
where:
bonds (distance) C4'-P energy: -62.443
bonds (distance) P-C4' energy: -83.267
flat angles C4'-P-C4' energy: -93.722
flat angles P-C4'-P energy: -51.368
tors. eta vs tors. theta energy: -121.093
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: 3, replica: 8
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1237.144185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.144185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.748822 (E_RNA)
where:
Base-Base interactions energy: -828.548
where: short stacking energy: -355.985
Base-Backbone interact. energy: 1.775
local terms energy: -411.975947
where:
bonds (distance) C4'-P energy: -69.644
bonds (distance) P-C4' energy: -68.272
flat angles C4'-P-C4' energy: -87.155
flat angles P-C4'-P energy: -62.986
tors. eta vs tors. theta energy: -123.919
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: 4, replica: 5
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -1123.990453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.990453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.680352 (E_RNA)
where:
Base-Base interactions energy: -745.057
where: short stacking energy: -287.177
Base-Backbone interact. energy: 2.743
local terms energy: -383.366250
where:
bonds (distance) C4'-P energy: -60.823
bonds (distance) P-C4' energy: -78.937
flat angles C4'-P-C4' energy: -89.506
flat angles P-C4'-P energy: -49.117
tors. eta vs tors. theta energy: -104.983
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: 3
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -1124.495685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.495685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.682714 (E_RNA)
where:
Base-Base interactions energy: -770.857
where: short stacking energy: -324.286
Base-Backbone interact. energy: -0.207
local terms energy: -355.618066
where:
bonds (distance) C4'-P energy: -66.371
bonds (distance) P-C4' energy: -66.741
flat angles C4'-P-C4' energy: -77.351
flat angles P-C4'-P energy: -42.167
tors. eta vs tors. theta energy: -102.988
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -1061.269526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.269526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.440533 (E_RNA)
where:
Base-Base interactions energy: -705.898
where: short stacking energy: -289.991
Base-Backbone interact. energy: -1.288
local terms energy: -355.254475
where:
bonds (distance) C4'-P energy: -65.060
bonds (distance) P-C4' energy: -69.745
flat angles C4'-P-C4' energy: -74.080
flat angles P-C4'-P energy: -51.434
tors. eta vs tors. theta energy: -94.936
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: 7, replica: 1
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -1008.488068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.488068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.213832 (E_RNA)
where:
Base-Base interactions energy: -683.870
where: short stacking energy: -267.434
Base-Backbone interact. energy: -3.323
local terms energy: -326.020678
where:
bonds (distance) C4'-P energy: -69.051
bonds (distance) P-C4' energy: -70.951
flat angles C4'-P-C4' energy: -73.873
flat angles P-C4'-P energy: -31.117
tors. eta vs tors. theta energy: -81.028
Dist. restrs. and SS energy: 4.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -862.859289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.859289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.457728 (E_RNA)
where:
Base-Base interactions energy: -557.793
where: short stacking energy: -242.084
Base-Backbone interact. energy: 0.178
local terms energy: -311.842575
where:
bonds (distance) C4'-P energy: -62.340
bonds (distance) P-C4' energy: -75.656
flat angles C4'-P-C4' energy: -64.801
flat angles P-C4'-P energy: -35.803
tors. eta vs tors. theta energy: -73.243
Dist. restrs. and SS energy: 6.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -856.877784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.877784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.268337 (E_RNA)
where:
Base-Base interactions energy: -550.319
where: short stacking energy: -217.277
Base-Backbone interact. energy: -0.131
local terms energy: -313.818172
where:
bonds (distance) C4'-P energy: -64.331
bonds (distance) P-C4' energy: -65.144
flat angles C4'-P-C4' energy: -67.524
flat angles P-C4'-P energy: -45.809
tors. eta vs tors. theta energy: -71.011
Dist. restrs. and SS energy: 7.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -791.530762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.530762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.437167 (E_RNA)
where:
Base-Base interactions energy: -507.021
where: short stacking energy: -209.348
Base-Backbone interact. energy: 0.587
local terms energy: -291.003459
where:
bonds (distance) C4'-P energy: -78.564
bonds (distance) P-C4' energy: -61.314
flat angles C4'-P-C4' energy: -63.290
flat angles P-C4'-P energy: -30.613
tors. eta vs tors. theta energy: -57.224
Dist. restrs. and SS energy: 5.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1307.147038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.147038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.745339 (E_RNA)
where:
Base-Base interactions energy: -884.103
where: short stacking energy: -397.990
Base-Backbone interact. energy: 0.742
local terms energy: -426.384488
where:
bonds (distance) C4'-P energy: -65.808
bonds (distance) P-C4' energy: -73.430
flat angles C4'-P-C4' energy: -91.385
flat angles P-C4'-P energy: -61.229
tors. eta vs tors. theta energy: -134.533
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1258.216087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.216087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.253636 (E_RNA)
where:
Base-Base interactions energy: -836.582
where: short stacking energy: -362.351
Base-Backbone interact. energy: -0.576
local terms energy: -425.096196
where:
bonds (distance) C4'-P energy: -79.094
bonds (distance) P-C4' energy: -75.688
flat angles C4'-P-C4' energy: -89.921
flat angles P-C4'-P energy: -58.345
tors. eta vs tors. theta energy: -122.049
Dist. restrs. and SS energy: 4.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -1235.880817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.880817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.573171 (E_RNA)
where:
Base-Base interactions energy: -836.282
where: short stacking energy: -335.262
Base-Backbone interact. energy: -0.595
local terms energy: -399.696443
where:
bonds (distance) C4'-P energy: -64.193
bonds (distance) P-C4' energy: -80.162
flat angles C4'-P-C4' energy: -83.161
flat angles P-C4'-P energy: -55.248
tors. eta vs tors. theta energy: -116.932
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -1124.400542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.400542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.816864 (E_RNA)
where:
Base-Base interactions energy: -755.440
where: short stacking energy: -307.751
Base-Backbone interact. energy: 1.509
local terms energy: -371.885823
where:
bonds (distance) C4'-P energy: -62.374
bonds (distance) P-C4' energy: -75.587
flat angles C4'-P-C4' energy: -80.652
flat angles P-C4'-P energy: -56.507
tors. eta vs tors. theta energy: -96.767
Dist. restrs. and SS energy: 1.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -1105.812128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.812128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.077530 (E_RNA)
where:
Base-Base interactions energy: -742.732
where: short stacking energy: -311.911
Base-Backbone interact. energy: -0.369
local terms energy: -365.976371
where:
bonds (distance) C4'-P energy: -59.026
bonds (distance) P-C4' energy: -63.933
flat angles C4'-P-C4' energy: -78.671
flat angles P-C4'-P energy: -61.248
tors. eta vs tors. theta energy: -103.099
Dist. restrs. and SS energy: 3.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -1053.298939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.298939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.272141 (E_RNA)
where:
Base-Base interactions energy: -708.969
where: short stacking energy: -285.084
Base-Backbone interact. energy: -0.894
local terms energy: -345.408736
where:
bonds (distance) C4'-P energy: -63.535
bonds (distance) P-C4' energy: -68.009
flat angles C4'-P-C4' energy: -76.315
flat angles P-C4'-P energy: -45.419
tors. eta vs tors. theta energy: -92.131
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -999.766882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.766882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.538616 (E_RNA)
where:
Base-Base interactions energy: -661.560
where: short stacking energy: -257.104
Base-Backbone interact. energy: 1.546
local terms energy: -349.523884
where:
bonds (distance) C4'-P energy: -65.283
bonds (distance) P-C4' energy: -84.222
flat angles C4'-P-C4' energy: -74.097
flat angles P-C4'-P energy: -39.198
tors. eta vs tors. theta energy: -86.723
Dist. restrs. and SS energy: 9.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -903.654959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.654959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.366727 (E_RNA)
where:
Base-Base interactions energy: -582.003
where: short stacking energy: -232.467
Base-Backbone interact. energy: -1.152
local terms energy: -325.211336
where:
bonds (distance) C4'-P energy: -51.749
bonds (distance) P-C4' energy: -71.785
flat angles C4'-P-C4' energy: -66.995
flat angles P-C4'-P energy: -46.429
tors. eta vs tors. theta energy: -88.252
Dist. restrs. and SS energy: 4.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -849.923074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.923074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.336747 (E_RNA)
where:
Base-Base interactions energy: -543.167
where: short stacking energy: -202.475
Base-Backbone interact. energy: -0.402
local terms energy: -316.767598
where:
bonds (distance) C4'-P energy: -66.878
bonds (distance) P-C4' energy: -68.594
flat angles C4'-P-C4' energy: -74.421
flat angles P-C4'-P energy: -51.662
tors. eta vs tors. theta energy: -55.213
Dist. restrs. and SS energy: 10.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -845.307472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.307472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.683342 (E_RNA)
where:
Base-Base interactions energy: -564.700
where: short stacking energy: -222.887
Base-Backbone interact. energy: -1.430
local terms energy: -287.553459
where:
bonds (distance) C4'-P energy: -59.587
bonds (distance) P-C4' energy: -49.711
flat angles C4'-P-C4' energy: -69.510
flat angles P-C4'-P energy: -40.040
tors. eta vs tors. theta energy: -68.706
Dist. restrs. and SS energy: 8.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1283.292007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.292007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.240441 (E_RNA)
where:
Base-Base interactions energy: -851.144
where: short stacking energy: -387.090
Base-Backbone interact. energy: -0.133
local terms energy: -432.962968
where:
bonds (distance) C4'-P energy: -81.629
bonds (distance) P-C4' energy: -72.359
flat angles C4'-P-C4' energy: -86.582
flat angles P-C4'-P energy: -58.839
tors. eta vs tors. theta energy: -133.554
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: 2, replica: 7
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1256.965049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.965049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.089997 (E_RNA)
where:
Base-Base interactions energy: -825.760
where: short stacking energy: -348.939
Base-Backbone interact. energy: -0.564
local terms energy: -432.765394
where:
bonds (distance) C4'-P energy: -76.186
bonds (distance) P-C4' energy: -82.953
flat angles C4'-P-C4' energy: -91.347
flat angles P-C4'-P energy: -57.776
tors. eta vs tors. theta energy: -124.504
Dist. restrs. and SS energy: 2.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1204.044765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.044765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.559293 (E_RNA)
where:
Base-Base interactions energy: -802.039
where: short stacking energy: -340.363
Base-Backbone interact. energy: 0.225
local terms energy: -402.745158
where:
bonds (distance) C4'-P energy: -81.825
bonds (distance) P-C4' energy: -71.578
flat angles C4'-P-C4' energy: -85.098
flat angles P-C4'-P energy: -53.314
tors. eta vs tors. theta energy: -110.929
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: 3
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1161.321142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.321142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.500647 (E_RNA)
where:
Base-Base interactions energy: -784.396
where: short stacking energy: -308.085
Base-Backbone interact. energy: -3.174
local terms energy: -375.930470
where:
bonds (distance) C4'-P energy: -69.964
bonds (distance) P-C4' energy: -76.087
flat angles C4'-P-C4' energy: -84.300
flat angles P-C4'-P energy: -45.156
tors. eta vs tors. theta energy: -100.423
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -1118.483178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.483178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.253472 (E_RNA)
where:
Base-Base interactions energy: -752.195
where: short stacking energy: -325.099
Base-Backbone interact. energy: 1.656
local terms energy: -368.713767
where:
bonds (distance) C4'-P energy: -66.491
bonds (distance) P-C4' energy: -69.364
flat angles C4'-P-C4' energy: -79.754
flat angles P-C4'-P energy: -46.647
tors. eta vs tors. theta energy: -106.458
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -1051.390254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.390254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.985717 (E_RNA)
where:
Base-Base interactions energy: -695.275
where: short stacking energy: -272.710
Base-Backbone interact. energy: -1.241
local terms energy: -362.469593
where:
bonds (distance) C4'-P energy: -70.967
bonds (distance) P-C4' energy: -65.762
flat angles C4'-P-C4' energy: -82.622
flat angles P-C4'-P energy: -50.820
tors. eta vs tors. theta energy: -92.298
Dist. restrs. and SS energy: 7.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -913.722515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.722515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.216868 (E_RNA)
where:
Base-Base interactions energy: -574.566
where: short stacking energy: -239.873
Base-Backbone interact. energy: -0.347
local terms energy: -342.304248
where:
bonds (distance) C4'-P energy: -59.724
bonds (distance) P-C4' energy: -80.831
flat angles C4'-P-C4' energy: -73.841
flat angles P-C4'-P energy: -41.378
tors. eta vs tors. theta energy: -86.530
Dist. restrs. and SS energy: 3.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -966.041719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.041719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.588951 (E_RNA)
where:
Base-Base interactions energy: -637.854
where: short stacking energy: -259.704
Base-Backbone interact. energy: 2.099
local terms energy: -337.833358
where:
bonds (distance) C4'-P energy: -63.475
bonds (distance) P-C4' energy: -61.493
flat angles C4'-P-C4' energy: -71.029
flat angles P-C4'-P energy: -56.954
tors. eta vs tors. theta energy: -84.881
Dist. restrs. and SS energy: 7.547 (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: 4
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -836.643870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.643870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.407169 (E_RNA)
where:
Base-Base interactions energy: -544.707
where: short stacking energy: -215.896
Base-Backbone interact. energy: -1.650
local terms energy: -296.049930
where:
bonds (distance) C4'-P energy: -61.329
bonds (distance) P-C4' energy: -51.183
flat angles C4'-P-C4' energy: -71.231
flat angles P-C4'-P energy: -52.616
tors. eta vs tors. theta energy: -59.691
Dist. restrs. and SS energy: 5.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -853.579752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.579752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.949010 (E_RNA)
where:
Base-Base interactions energy: -568.662
where: short stacking energy: -225.513
Base-Backbone interact. energy: -0.364
local terms energy: -292.923211
where:
bonds (distance) C4'-P energy: -56.879
bonds (distance) P-C4' energy: -59.518
flat angles C4'-P-C4' energy: -68.060
flat angles P-C4'-P energy: -37.123
tors. eta vs tors. theta energy: -71.343
Dist. restrs. and SS energy: 8.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1284.155175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.155175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.137167 (E_RNA)
where:
Base-Base interactions energy: -855.069
where: short stacking energy: -378.691
Base-Backbone interact. energy: -1.120
local terms energy: -429.947639
where:
bonds (distance) C4'-P energy: -79.251
bonds (distance) P-C4' energy: -72.275
flat angles C4'-P-C4' energy: -77.401
flat angles P-C4'-P energy: -67.013
tors. eta vs tors. theta energy: -134.008
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1246.800347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.800347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.917524 (E_RNA)
where:
Base-Base interactions energy: -836.797
where: short stacking energy: -359.969
Base-Backbone interact. energy: 1.176
local terms energy: -412.296405
where:
bonds (distance) C4'-P energy: -80.884
bonds (distance) P-C4' energy: -74.824
flat angles C4'-P-C4' energy: -89.759
flat angles P-C4'-P energy: -52.908
tors. eta vs tors. theta energy: -113.921
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: 3, replica: 8
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1222.773700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.773700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.538675 (E_RNA)
where:
Base-Base interactions energy: -829.456
where: short stacking energy: -318.177
Base-Backbone interact. energy: 1.614
local terms energy: -396.697201
where:
bonds (distance) C4'-P energy: -59.309
bonds (distance) P-C4' energy: -79.729
flat angles C4'-P-C4' energy: -89.872
flat angles P-C4'-P energy: -59.227
tors. eta vs tors. theta energy: -108.561
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: 4, replica: 3
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -1209.321687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.321687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.878568 (E_RNA)
where:
Base-Base interactions energy: -828.341
where: short stacking energy: -342.864
Base-Backbone interact. energy: 1.997
local terms energy: -384.534115
where:
bonds (distance) C4'-P energy: -67.331
bonds (distance) P-C4' energy: -63.191
flat angles C4'-P-C4' energy: -84.127
flat angles P-C4'-P energy: -56.005
tors. eta vs tors. theta energy: -113.879
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -1117.161095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.161095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.095847 (E_RNA)
where:
Base-Base interactions energy: -732.072
where: short stacking energy: -297.428
Base-Backbone interact. energy: 1.061
local terms energy: -387.085427
where:
bonds (distance) C4'-P energy: -61.193
bonds (distance) P-C4' energy: -77.633
flat angles C4'-P-C4' energy: -83.507
flat angles P-C4'-P energy: -56.682
tors. eta vs tors. theta energy: -108.071
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: 6, replica: 9
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -1050.925605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.925605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.698911 (E_RNA)
where:
Base-Base interactions energy: -715.275
where: short stacking energy: -301.840
Base-Backbone interact. energy: -1.118
local terms energy: -336.305891
where:
bonds (distance) C4'-P energy: -47.850
bonds (distance) P-C4' energy: -75.230
flat angles C4'-P-C4' energy: -78.253
flat angles P-C4'-P energy: -41.769
tors. eta vs tors. theta energy: -93.203
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -941.937356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.937356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.741187 (E_RNA)
where:
Base-Base interactions energy: -601.989
where: short stacking energy: -245.284
Base-Backbone interact. energy: -0.584
local terms energy: -345.168459
where:
bonds (distance) C4'-P energy: -66.681
bonds (distance) P-C4' energy: -72.735
flat angles C4'-P-C4' energy: -83.110
flat angles P-C4'-P energy: -52.019
tors. eta vs tors. theta energy: -70.624
Dist. restrs. and SS energy: 5.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -940.272126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.272126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.831473 (E_RNA)
where:
Base-Base interactions energy: -633.891
where: short stacking energy: -256.996
Base-Backbone interact. energy: -0.241
local terms energy: -314.698567
where:
bonds (distance) C4'-P energy: -60.907
bonds (distance) P-C4' energy: -60.823
flat angles C4'-P-C4' energy: -79.187
flat angles P-C4'-P energy: -36.949
tors. eta vs tors. theta energy: -76.833
Dist. restrs. and SS energy: 8.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -820.083605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.083605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.924457 (E_RNA)
where:
Base-Base interactions energy: -516.051
where: short stacking energy: -211.392
Base-Backbone interact. energy: -2.753
local terms energy: -312.120727
where:
bonds (distance) C4'-P energy: -68.352
bonds (distance) P-C4' energy: -64.593
flat angles C4'-P-C4' energy: -73.656
flat angles P-C4'-P energy: -42.636
tors. eta vs tors. theta energy: -62.884
Dist. restrs. and SS energy: 10.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -839.453423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.453423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.795675 (E_RNA)
where:
Base-Base interactions energy: -563.330
where: short stacking energy: -236.009
Base-Backbone interact. energy: -0.706
local terms energy: -281.760072
where:
bonds (distance) C4'-P energy: -69.907
bonds (distance) P-C4' energy: -66.660
flat angles C4'-P-C4' energy: -66.477
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -59.409
Dist. restrs. and SS energy: 6.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1293.297475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.297475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.525099 (E_RNA)
where:
Base-Base interactions energy: -872.335
where: short stacking energy: -374.918
Base-Backbone interact. energy: -1.046
local terms energy: -421.144240
where:
bonds (distance) C4'-P energy: -71.496
bonds (distance) P-C4' energy: -72.547
flat angles C4'-P-C4' energy: -87.046
flat angles P-C4'-P energy: -64.621
tors. eta vs tors. theta energy: -125.435
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: 2, replica: 2
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1234.717942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.717942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.736499 (E_RNA)
where:
Base-Base interactions energy: -800.545
where: short stacking energy: -346.491
Base-Backbone interact. energy: 0.069
local terms energy: -435.260852
where:
bonds (distance) C4'-P energy: -72.404
bonds (distance) P-C4' energy: -79.015
flat angles C4'-P-C4' energy: -92.066
flat angles P-C4'-P energy: -64.262
tors. eta vs tors. theta energy: -127.514
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: 3, replica: 8
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1165.691380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.691380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.907137 (E_RNA)
where:
Base-Base interactions energy: -773.742
where: short stacking energy: -317.407
Base-Backbone interact. energy: 1.483
local terms energy: -394.648662
where:
bonds (distance) C4'-P energy: -74.681
bonds (distance) P-C4' energy: -76.891
flat angles C4'-P-C4' energy: -79.225
flat angles P-C4'-P energy: -56.484
tors. eta vs tors. theta energy: -107.367
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: 4, replica: 3
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -1161.118133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.118133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.080872 (E_RNA)
where:
Base-Base interactions energy: -759.688
where: short stacking energy: -320.950
Base-Backbone interact. energy: 0.187
local terms energy: -402.580234
where:
bonds (distance) C4'-P energy: -71.511
bonds (distance) P-C4' energy: -87.766
flat angles C4'-P-C4' energy: -83.233
flat angles P-C4'-P energy: -47.292
tors. eta vs tors. theta energy: -112.777
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: 5, replica: 5
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -1096.858387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.858387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.834205 (E_RNA)
where:
Base-Base interactions energy: -717.159
where: short stacking energy: -295.491
Base-Backbone interact. energy: -0.472
local terms energy: -381.203661
where:
bonds (distance) C4'-P energy: -75.895
bonds (distance) P-C4' energy: -76.899
flat angles C4'-P-C4' energy: -78.849
flat angles P-C4'-P energy: -48.612
tors. eta vs tors. theta energy: -100.949
Dist. restrs. and SS energy: 1.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -1093.038268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.038268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.406488 (E_RNA)
where:
Base-Base interactions energy: -732.413
where: short stacking energy: -295.024
Base-Backbone interact. energy: -1.016
local terms energy: -360.977374
where:
bonds (distance) C4'-P energy: -63.869
bonds (distance) P-C4' energy: -76.272
flat angles C4'-P-C4' energy: -73.169
flat angles P-C4'-P energy: -49.011
tors. eta vs tors. theta energy: -98.657
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -898.482705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.482705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.305407 (E_RNA)
where:
Base-Base interactions energy: -579.998
where: short stacking energy: -235.274
Base-Backbone interact. energy: 0.148
local terms energy: -324.455566
where:
bonds (distance) C4'-P energy: -54.794
bonds (distance) P-C4' energy: -68.138
flat angles C4'-P-C4' energy: -62.509
flat angles P-C4'-P energy: -58.246
tors. eta vs tors. theta energy: -80.768
Dist. restrs. and SS energy: 5.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -908.471540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.471540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.364058 (E_RNA)
where:
Base-Base interactions energy: -610.599
where: short stacking energy: -229.486
Base-Backbone interact. energy: 0.613
local terms energy: -301.378170
where:
bonds (distance) C4'-P energy: -55.849
bonds (distance) P-C4' energy: -59.075
flat angles C4'-P-C4' energy: -64.219
flat angles P-C4'-P energy: -50.978
tors. eta vs tors. theta energy: -71.258
Dist. restrs. and SS energy: 2.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -870.738502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.738502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.229299 (E_RNA)
where:
Base-Base interactions energy: -568.344
where: short stacking energy: -252.458
Base-Backbone interact. energy: 2.744
local terms energy: -312.629117
where:
bonds (distance) C4'-P energy: -60.902
bonds (distance) P-C4' energy: -61.496
flat angles C4'-P-C4' energy: -61.322
flat angles P-C4'-P energy: -47.257
tors. eta vs tors. theta energy: -81.651
Dist. restrs. and SS energy: 7.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -806.483715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.483715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.303913 (E_RNA)
where:
Base-Base interactions energy: -533.661
where: short stacking energy: -216.819
Base-Backbone interact. energy: -1.138
local terms energy: -277.505411
where:
bonds (distance) C4'-P energy: -66.151
bonds (distance) P-C4' energy: -50.901
flat angles C4'-P-C4' energy: -70.271
flat angles P-C4'-P energy: -31.091
tors. eta vs tors. theta energy: -59.091
Dist. restrs. and SS energy: 5.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1308.155872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.155872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.433931 (E_RNA)
where:
Base-Base interactions energy: -857.992
where: short stacking energy: -365.266
Base-Backbone interact. energy: -0.440
local terms energy: -451.001446
where:
bonds (distance) C4'-P energy: -84.860
bonds (distance) P-C4' energy: -82.554
flat angles C4'-P-C4' energy: -87.431
flat angles P-C4'-P energy: -70.553
tors. eta vs tors. theta energy: -125.603
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: 2, replica: 2
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1234.271204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.271204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.548449 (E_RNA)
where:
Base-Base interactions energy: -799.941
where: short stacking energy: -343.906
Base-Backbone interact. energy: -0.446
local terms energy: -436.161556
where:
bonds (distance) C4'-P energy: -71.719
bonds (distance) P-C4' energy: -82.386
flat angles C4'-P-C4' energy: -91.202
flat angles P-C4'-P energy: -68.638
tors. eta vs tors. theta energy: -122.216
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -1180.301677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.301677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.806626 (E_RNA)
where:
Base-Base interactions energy: -790.233
where: short stacking energy: -308.688
Base-Backbone interact. energy: -0.696
local terms energy: -390.877357
where:
bonds (distance) C4'-P energy: -66.911
bonds (distance) P-C4' energy: -82.119
flat angles C4'-P-C4' energy: -79.381
flat angles P-C4'-P energy: -61.497
tors. eta vs tors. theta energy: -100.969
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1183.587388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.587388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.996698 (E_RNA)
where:
Base-Base interactions energy: -776.059
where: short stacking energy: -316.266
Base-Backbone interact. energy: -1.445
local terms energy: -407.492731
where:
bonds (distance) C4'-P energy: -75.250
bonds (distance) P-C4' energy: -87.881
flat angles C4'-P-C4' energy: -85.081
flat angles P-C4'-P energy: -51.822
tors. eta vs tors. theta energy: -107.458
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: 5, replica: 5
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -1080.027469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.027469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.739020 (E_RNA)
where:
Base-Base interactions energy: -707.305
where: short stacking energy: -288.397
Base-Backbone interact. energy: 0.335
local terms energy: -373.769045
where:
bonds (distance) C4'-P energy: -73.273
bonds (distance) P-C4' energy: -71.552
flat angles C4'-P-C4' energy: -78.445
flat angles P-C4'-P energy: -54.345
tors. eta vs tors. theta energy: -96.154
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: 9
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -1052.320498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.320498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.614655 (E_RNA)
where:
Base-Base interactions energy: -706.222
where: short stacking energy: -292.435
Base-Backbone interact. energy: -0.750
local terms energy: -346.643249
where:
bonds (distance) C4'-P energy: -58.873
bonds (distance) P-C4' energy: -72.493
flat angles C4'-P-C4' energy: -70.290
flat angles P-C4'-P energy: -54.429
tors. eta vs tors. theta energy: -90.558
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: 7, replica: 6
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -896.410676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.410676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.893473 (E_RNA)
where:
Base-Base interactions energy: -556.074
where: short stacking energy: -224.716
Base-Backbone interact. energy: 0.938
local terms energy: -345.756964
where:
bonds (distance) C4'-P energy: -80.388
bonds (distance) P-C4' energy: -73.380
flat angles C4'-P-C4' energy: -75.032
flat angles P-C4'-P energy: -43.282
tors. eta vs tors. theta energy: -73.675
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: 1
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -870.094058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.094058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.547564 (E_RNA)
where:
Base-Base interactions energy: -564.110
where: short stacking energy: -234.975
Base-Backbone interact. energy: 1.815
local terms energy: -314.252202
where:
bonds (distance) C4'-P energy: -76.131
bonds (distance) P-C4' energy: -65.389
flat angles C4'-P-C4' energy: -62.082
flat angles P-C4'-P energy: -38.522
tors. eta vs tors. theta energy: -72.128
Dist. restrs. and SS energy: 6.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -880.814137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.814137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.090977 (E_RNA)
where:
Base-Base interactions energy: -578.484
where: short stacking energy: -236.471
Base-Backbone interact. energy: 0.142
local terms energy: -307.748348
where:
bonds (distance) C4'-P energy: -69.762
bonds (distance) P-C4' energy: -59.157
flat angles C4'-P-C4' energy: -70.950
flat angles P-C4'-P energy: -31.725
tors. eta vs tors. theta energy: -76.155
Dist. restrs. and SS energy: 5.277 (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: 4
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -792.232114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.232114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.073923 (E_RNA)
where:
Base-Base interactions energy: -506.016
where: short stacking energy: -192.475
Base-Backbone interact. energy: 1.409
local terms energy: -293.467163
where:
bonds (distance) C4'-P energy: -54.996
bonds (distance) P-C4' energy: -57.423
flat angles C4'-P-C4' energy: -67.239
flat angles P-C4'-P energy: -46.977
tors. eta vs tors. theta energy: -66.831
Dist. restrs. and SS energy: 5.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1294.883669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.883669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.559476 (E_RNA)
where:
Base-Base interactions energy: -864.051
where: short stacking energy: -378.906
Base-Backbone interact. energy: -0.453
local terms energy: -431.055356
where:
bonds (distance) C4'-P energy: -69.808
bonds (distance) P-C4' energy: -80.418
flat angles C4'-P-C4' energy: -97.960
flat angles P-C4'-P energy: -55.393
tors. eta vs tors. theta energy: -127.477
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: 2, replica: 2
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1216.358439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.358439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.604424 (E_RNA)
where:
Base-Base interactions energy: -793.290
where: short stacking energy: -324.608
Base-Backbone interact. energy: -0.720
local terms energy: -425.594657
where:
bonds (distance) C4'-P energy: -78.800
bonds (distance) P-C4' energy: -78.725
flat angles C4'-P-C4' energy: -89.103
flat angles P-C4'-P energy: -54.651
tors. eta vs tors. theta energy: -124.315
Dist. restrs. and SS energy: 3.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1188.489958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.489958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.789523 (E_RNA)
where:
Base-Base interactions energy: -790.314
where: short stacking energy: -337.194
Base-Backbone interact. energy: 0.082
local terms energy: -399.558476
where:
bonds (distance) C4'-P energy: -69.249
bonds (distance) P-C4' energy: -82.055
flat angles C4'-P-C4' energy: -80.750
flat angles P-C4'-P energy: -51.854
tors. eta vs tors. theta energy: -115.651
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1183.145413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.145413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.464496 (E_RNA)
where:
Base-Base interactions energy: -799.336
where: short stacking energy: -339.254
Base-Backbone interact. energy: -1.795
local terms energy: -383.333869
where:
bonds (distance) C4'-P energy: -67.502
bonds (distance) P-C4' energy: -78.282
flat angles C4'-P-C4' energy: -77.655
flat angles P-C4'-P energy: -58.390
tors. eta vs tors. theta energy: -101.504
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -1104.837136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.837136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.104766 (E_RNA)
where:
Base-Base interactions energy: -723.052
where: short stacking energy: -296.749
Base-Backbone interact. energy: 0.226
local terms energy: -383.279404
where:
bonds (distance) C4'-P energy: -71.331
bonds (distance) P-C4' energy: -75.289
flat angles C4'-P-C4' energy: -92.163
flat angles P-C4'-P energy: -48.151
tors. eta vs tors. theta energy: -96.345
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -1028.738569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.738569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.661337 (E_RNA)
where:
Base-Base interactions energy: -694.785
where: short stacking energy: -295.502
Base-Backbone interact. energy: -0.590
local terms energy: -334.286125
where:
bonds (distance) C4'-P energy: -67.843
bonds (distance) P-C4' energy: -62.904
flat angles C4'-P-C4' energy: -71.365
flat angles P-C4'-P energy: -46.709
tors. eta vs tors. theta energy: -85.465
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -941.674532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.674532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.054792 (E_RNA)
where:
Base-Base interactions energy: -604.527
where: short stacking energy: -254.764
Base-Backbone interact. energy: -0.018
local terms energy: -342.509792
where:
bonds (distance) C4'-P energy: -65.557
bonds (distance) P-C4' energy: -71.843
flat angles C4'-P-C4' energy: -71.662
flat angles P-C4'-P energy: -54.426
tors. eta vs tors. theta energy: -79.021
Dist. restrs. and SS energy: 5.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -873.081773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.081773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.076191 (E_RNA)
where:
Base-Base interactions energy: -582.436
where: short stacking energy: -241.802
Base-Backbone interact. energy: 0.650
local terms energy: -294.289819
where:
bonds (distance) C4'-P energy: -61.762
bonds (distance) P-C4' energy: -65.209
flat angles C4'-P-C4' energy: -59.348
flat angles P-C4'-P energy: -44.482
tors. eta vs tors. theta energy: -63.489
Dist. restrs. and SS energy: 2.994 (S_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: 456
Temperature: 1.300000
Total energy: -901.757900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.757900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.479995 (E_RNA)
where:
Base-Base interactions energy: -593.945
where: short stacking energy: -237.619
Base-Backbone interact. energy: -1.881
local terms energy: -308.654271
where:
bonds (distance) C4'-P energy: -62.857
bonds (distance) P-C4' energy: -48.913
flat angles C4'-P-C4' energy: -81.965
flat angles P-C4'-P energy: -44.466
tors. eta vs tors. theta energy: -70.453
Dist. restrs. and SS energy: 2.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -806.410257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.410257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.358263 (E_RNA)
where:
Base-Base interactions energy: -502.290
where: short stacking energy: -209.478
Base-Backbone interact. energy: -0.230
local terms energy: -316.838497
where:
bonds (distance) C4'-P energy: -66.959
bonds (distance) P-C4' energy: -68.983
flat angles C4'-P-C4' energy: -71.416
flat angles P-C4'-P energy: -44.836
tors. eta vs tors. theta energy: -64.644
Dist. restrs. and SS energy: 12.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1279.641247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.641247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.911668 (E_RNA)
where:
Base-Base interactions energy: -851.183
where: short stacking energy: -367.373
Base-Backbone interact. energy: -2.219
local terms energy: -428.509681
where:
bonds (distance) C4'-P energy: -72.973
bonds (distance) P-C4' energy: -67.334
flat angles C4'-P-C4' energy: -93.929
flat angles P-C4'-P energy: -63.909
tors. eta vs tors. theta energy: -130.364
Dist. restrs. and SS energy: 2.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1233.456780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.456780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.018798 (E_RNA)
where:
Base-Base interactions energy: -814.765
where: short stacking energy: -348.461
Base-Backbone interact. energy: 0.029
local terms energy: -420.282508
where:
bonds (distance) C4'-P energy: -85.863
bonds (distance) P-C4' energy: -76.219
flat angles C4'-P-C4' energy: -90.382
flat angles P-C4'-P energy: -54.529
tors. eta vs tors. theta energy: -113.289
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: 3, replica: 8
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -1193.544865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.544865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.402878 (E_RNA)
where:
Base-Base interactions energy: -813.848
where: short stacking energy: -347.646
Base-Backbone interact. energy: -0.536
local terms energy: -380.018515
where:
bonds (distance) C4'-P energy: -75.527
bonds (distance) P-C4' energy: -64.893
flat angles C4'-P-C4' energy: -80.667
flat angles P-C4'-P energy: -47.441
tors. eta vs tors. theta energy: -111.490
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -1151.443296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.443296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.664241 (E_RNA)
where:
Base-Base interactions energy: -758.840
where: short stacking energy: -319.270
Base-Backbone interact. energy: -0.904
local terms energy: -394.920406
where:
bonds (distance) C4'-P energy: -81.575
bonds (distance) P-C4' energy: -80.313
flat angles C4'-P-C4' energy: -80.242
flat angles P-C4'-P energy: -49.831
tors. eta vs tors. theta energy: -102.960
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -1094.229982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.229982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.261531 (E_RNA)
where:
Base-Base interactions energy: -726.647
where: short stacking energy: -300.151
Base-Backbone interact. energy: 0.903
local terms energy: -369.517357
where:
bonds (distance) C4'-P energy: -71.230
bonds (distance) P-C4' energy: -59.823
flat angles C4'-P-C4' energy: -86.626
flat angles P-C4'-P energy: -49.857
tors. eta vs tors. theta energy: -101.981
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: 6, replica: 5
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -1008.217322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.217322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.060181 (E_RNA)
where:
Base-Base interactions energy: -669.396
where: short stacking energy: -280.796
Base-Backbone interact. energy: 1.274
local terms energy: -340.938007
where:
bonds (distance) C4'-P energy: -55.610
bonds (distance) P-C4' energy: -64.778
flat angles C4'-P-C4' energy: -79.805
flat angles P-C4'-P energy: -51.126
tors. eta vs tors. theta energy: -89.620
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -1001.931138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.931138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.006282 (E_RNA)
where:
Base-Base interactions energy: -646.828
where: short stacking energy: -268.329
Base-Backbone interact. energy: -0.927
local terms energy: -360.251594
where:
bonds (distance) C4'-P energy: -84.919
bonds (distance) P-C4' energy: -67.216
flat angles C4'-P-C4' energy: -70.846
flat angles P-C4'-P energy: -45.956
tors. eta vs tors. theta energy: -91.315
Dist. restrs. and SS energy: 6.075 (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: 1
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -909.713023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.713023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.342307 (E_RNA)
where:
Base-Base interactions energy: -599.094
where: short stacking energy: -237.279
Base-Backbone interact. energy: -2.109
local terms energy: -319.139901
where:
bonds (distance) C4'-P energy: -64.677
bonds (distance) P-C4' energy: -60.210
flat angles C4'-P-C4' energy: -73.620
flat angles P-C4'-P energy: -53.178
tors. eta vs tors. theta energy: -67.455
Dist. restrs. and SS energy: 10.629 (S_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: 457
Temperature: 1.300000
Total energy: -849.256793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.256793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.124143 (E_RNA)
where:
Base-Base interactions energy: -542.423
where: short stacking energy: -224.175
Base-Backbone interact. energy: 0.482
local terms energy: -313.183464
where:
bonds (distance) C4'-P energy: -64.534
bonds (distance) P-C4' energy: -66.373
flat angles C4'-P-C4' energy: -57.511
flat angles P-C4'-P energy: -39.876
tors. eta vs tors. theta energy: -84.890
Dist. restrs. and SS energy: 5.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -777.366710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.366710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.595542 (E_RNA)
where:
Base-Base interactions energy: -499.753
where: short stacking energy: -188.532
Base-Backbone interact. energy: 10.980
local terms energy: -294.822699
where:
bonds (distance) C4'-P energy: -58.555
bonds (distance) P-C4' energy: -66.536
flat angles C4'-P-C4' energy: -66.843
flat angles P-C4'-P energy: -33.418
tors. eta vs tors. theta energy: -69.471
Dist. restrs. and SS energy: 6.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1294.525073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.525073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.661005 (E_RNA)
where:
Base-Base interactions energy: -856.770
where: short stacking energy: -376.556
Base-Backbone interact. energy: 0.280
local terms energy: -442.170071
where:
bonds (distance) C4'-P energy: -79.057
bonds (distance) P-C4' energy: -87.074
flat angles C4'-P-C4' energy: -83.599
flat angles P-C4'-P energy: -65.562
tors. eta vs tors. theta energy: -126.878
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1237.663676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.663676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.175435 (E_RNA)
where:
Base-Base interactions energy: -827.630
where: short stacking energy: -364.153
Base-Backbone interact. energy: -0.119
local terms energy: -411.426653
where:
bonds (distance) C4'-P energy: -71.810
bonds (distance) P-C4' energy: -75.300
flat angles C4'-P-C4' energy: -88.857
flat angles P-C4'-P energy: -55.255
tors. eta vs tors. theta energy: -120.204
Dist. restrs. and SS energy: 1.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -1186.802928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.802928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.266392 (E_RNA)
where:
Base-Base interactions energy: -780.969
where: short stacking energy: -340.086
Base-Backbone interact. energy: -1.131
local terms energy: -406.165808
where:
bonds (distance) C4'-P energy: -81.790
bonds (distance) P-C4' energy: -75.184
flat angles C4'-P-C4' energy: -86.580
flat angles P-C4'-P energy: -49.085
tors. eta vs tors. theta energy: -113.526
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: 4, replica: 8
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -1171.616845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.616845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.905948 (E_RNA)
where:
Base-Base interactions energy: -785.066
where: short stacking energy: -313.425
Base-Backbone interact. energy: 3.035
local terms energy: -390.874721
where:
bonds (distance) C4'-P energy: -76.721
bonds (distance) P-C4' energy: -66.029
flat angles C4'-P-C4' energy: -88.146
flat angles P-C4'-P energy: -51.081
tors. eta vs tors. theta energy: -108.897
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1063.556999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.556999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.211990 (E_RNA)
where:
Base-Base interactions energy: -697.169
where: short stacking energy: -273.034
Base-Backbone interact. energy: 6.072
local terms energy: -373.114892
where:
bonds (distance) C4'-P energy: -62.798
bonds (distance) P-C4' energy: -74.137
flat angles C4'-P-C4' energy: -81.079
flat angles P-C4'-P energy: -60.180
tors. eta vs tors. theta energy: -94.921
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -1015.931995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.931995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.543066 (E_RNA)
where:
Base-Base interactions energy: -665.414
where: short stacking energy: -266.210
Base-Backbone interact. energy: -2.451
local terms energy: -350.677937
where:
bonds (distance) C4'-P energy: -67.213
bonds (distance) P-C4' energy: -67.534
flat angles C4'-P-C4' energy: -66.942
flat angles P-C4'-P energy: -61.765
tors. eta vs tors. theta energy: -87.224
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -977.303478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.303478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.502181 (E_RNA)
where:
Base-Base interactions energy: -634.636
where: short stacking energy: -264.431
Base-Backbone interact. energy: -1.654
local terms energy: -347.212179
where:
bonds (distance) C4'-P energy: -59.262
bonds (distance) P-C4' energy: -72.913
flat angles C4'-P-C4' energy: -79.227
flat angles P-C4'-P energy: -48.499
tors. eta vs tors. theta energy: -87.312
Dist. restrs. and SS energy: 6.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -914.839069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.839069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.960400 (E_RNA)
where:
Base-Base interactions energy: -602.806
where: short stacking energy: -244.568
Base-Backbone interact. energy: -2.806
local terms energy: -317.347793
where:
bonds (distance) C4'-P energy: -64.613
bonds (distance) P-C4' energy: -59.964
flat angles C4'-P-C4' energy: -74.138
flat angles P-C4'-P energy: -46.585
tors. eta vs tors. theta energy: -72.048
Dist. restrs. and SS energy: 8.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -860.684905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.684905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.983153 (E_RNA)
where:
Base-Base interactions energy: -581.199
where: short stacking energy: -248.995
Base-Backbone interact. energy: 1.664
local terms energy: -285.448687
where:
bonds (distance) C4'-P energy: -37.703
bonds (distance) P-C4' energy: -65.250
flat angles C4'-P-C4' energy: -57.761
flat angles P-C4'-P energy: -44.255
tors. eta vs tors. theta energy: -80.480
Dist. restrs. and SS energy: 4.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -802.031022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.031022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.409502 (E_RNA)
where:
Base-Base interactions energy: -511.212
where: short stacking energy: -202.893
Base-Backbone interact. energy: -0.417
local terms energy: -295.780504
where:
bonds (distance) C4'-P energy: -68.815
bonds (distance) P-C4' energy: -59.820
flat angles C4'-P-C4' energy: -66.397
flat angles P-C4'-P energy: -43.365
tors. eta vs tors. theta energy: -57.384
Dist. restrs. and SS energy: 5.378 (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: 7
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1303.358348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.358348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.860777 (E_RNA)
where:
Base-Base interactions energy: -864.915
where: short stacking energy: -372.774
Base-Backbone interact. energy: -2.249
local terms energy: -438.696819
where:
bonds (distance) C4'-P energy: -68.555
bonds (distance) P-C4' energy: -80.455
flat angles C4'-P-C4' energy: -93.735
flat angles P-C4'-P energy: -65.340
tors. eta vs tors. theta energy: -130.612
Dist. restrs. and SS energy: 2.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1228.548114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.548114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.423108 (E_RNA)
where:
Base-Base interactions energy: -832.438
where: short stacking energy: -344.644
Base-Backbone interact. energy: -2.130
local terms energy: -395.854634
where:
bonds (distance) C4'-P energy: -76.006
bonds (distance) P-C4' energy: -72.885
flat angles C4'-P-C4' energy: -87.874
flat angles P-C4'-P energy: -56.312
tors. eta vs tors. theta energy: -102.778
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -1208.044080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.044080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.191684 (E_RNA)
where:
Base-Base interactions energy: -795.789
where: short stacking energy: -349.252
Base-Backbone interact. energy: -0.393
local terms energy: -414.009286
where:
bonds (distance) C4'-P energy: -66.796
bonds (distance) P-C4' energy: -78.746
flat angles C4'-P-C4' energy: -86.996
flat angles P-C4'-P energy: -59.356
tors. eta vs tors. theta energy: -122.115
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: 4, replica: 9
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -1143.276839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.276839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.668230 (E_RNA)
where:
Base-Base interactions energy: -762.884
where: short stacking energy: -323.819
Base-Backbone interact. energy: -0.531
local terms energy: -381.253420
where:
bonds (distance) C4'-P energy: -73.007
bonds (distance) P-C4' energy: -73.498
flat angles C4'-P-C4' energy: -75.848
flat angles P-C4'-P energy: -56.329
tors. eta vs tors. theta energy: -102.572
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -1132.936279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.936279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.329317 (E_RNA)
where:
Base-Base interactions energy: -760.171
where: short stacking energy: -331.799
Base-Backbone interact. energy: -0.525
local terms energy: -373.632754
where:
bonds (distance) C4'-P energy: -77.557
bonds (distance) P-C4' energy: -55.645
flat angles C4'-P-C4' energy: -82.956
flat angles P-C4'-P energy: -52.092
tors. eta vs tors. theta energy: -105.384
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: 6, replica: 6
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -1014.515937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.515937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.887762 (E_RNA)
where:
Base-Base interactions energy: -669.820
where: short stacking energy: -267.652
Base-Backbone interact. energy: -2.545
local terms energy: -344.522674
where:
bonds (distance) C4'-P energy: -65.332
bonds (distance) P-C4' energy: -73.796
flat angles C4'-P-C4' energy: -70.022
flat angles P-C4'-P energy: -49.242
tors. eta vs tors. theta energy: -86.131
Dist. restrs. and SS energy: 2.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -1023.107198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.107198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.441425 (E_RNA)
where:
Base-Base interactions energy: -684.480
where: short stacking energy: -301.251
Base-Backbone interact. energy: 3.142
local terms energy: -343.103048
where:
bonds (distance) C4'-P energy: -53.924
bonds (distance) P-C4' energy: -80.274
flat angles C4'-P-C4' energy: -67.952
flat angles P-C4'-P energy: -45.085
tors. eta vs tors. theta energy: -95.869
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: 8, replica: 1
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -925.137413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.137413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.736215 (E_RNA)
where:
Base-Base interactions energy: -631.937
where: short stacking energy: -251.697
Base-Backbone interact. energy: -0.543
local terms energy: -298.256403
where:
bonds (distance) C4'-P energy: -57.339
bonds (distance) P-C4' energy: -60.744
flat angles C4'-P-C4' energy: -67.133
flat angles P-C4'-P energy: -33.065
tors. eta vs tors. theta energy: -79.976
Dist. restrs. and SS energy: 5.599 (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: 10
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -896.646728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.646728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.914524 (E_RNA)
where:
Base-Base interactions energy: -608.910
where: short stacking energy: -232.982
Base-Backbone interact. energy: 0.464
local terms energy: -291.468965
where:
bonds (distance) C4'-P energy: -65.542
bonds (distance) P-C4' energy: -66.845
flat angles C4'-P-C4' energy: -68.479
flat angles P-C4'-P energy: -33.607
tors. eta vs tors. theta energy: -56.995
Dist. restrs. and SS energy: 3.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -806.121553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.121553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.482140 (E_RNA)
where:
Base-Base interactions energy: -519.896
where: short stacking energy: -214.780
Base-Backbone interact. energy: 0.254
local terms energy: -292.839964
where:
bonds (distance) C4'-P energy: -41.884
bonds (distance) P-C4' energy: -74.969
flat angles C4'-P-C4' energy: -74.608
flat angles P-C4'-P energy: -37.199
tors. eta vs tors. theta energy: -64.180
Dist. restrs. and SS energy: 6.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1329.371608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.371608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.782685 (E_RNA)
where:
Base-Base interactions energy: -867.219
where: short stacking energy: -371.888
Base-Backbone interact. energy: -4.646
local terms energy: -458.917653
where:
bonds (distance) C4'-P energy: -83.123
bonds (distance) P-C4' energy: -81.865
flat angles C4'-P-C4' energy: -96.776
flat angles P-C4'-P energy: -65.387
tors. eta vs tors. theta energy: -131.767
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1221.353804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.353804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.084990 (E_RNA)
where:
Base-Base interactions energy: -813.195
where: short stacking energy: -319.811
Base-Backbone interact. energy: -0.504
local terms energy: -409.386533
where:
bonds (distance) C4'-P energy: -78.801
bonds (distance) P-C4' energy: -75.899
flat angles C4'-P-C4' energy: -85.354
flat angles P-C4'-P energy: -61.431
tors. eta vs tors. theta energy: -107.902
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1223.476396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.476396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.912902 (E_RNA)
where:
Base-Base interactions energy: -834.396
where: short stacking energy: -382.041
Base-Backbone interact. energy: -0.358
local terms energy: -390.158880
where:
bonds (distance) C4'-P energy: -62.376
bonds (distance) P-C4' energy: -65.981
flat angles C4'-P-C4' energy: -80.680
flat angles P-C4'-P energy: -54.480
tors. eta vs tors. theta energy: -126.642
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1167.698189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.698189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.396561 (E_RNA)
where:
Base-Base interactions energy: -784.085
where: short stacking energy: -327.751
Base-Backbone interact. energy: -0.552
local terms energy: -384.758704
where:
bonds (distance) C4'-P energy: -72.103
bonds (distance) P-C4' energy: -67.878
flat angles C4'-P-C4' energy: -80.542
flat angles P-C4'-P energy: -53.061
tors. eta vs tors. theta energy: -111.175
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: 5, replica: 8
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -1113.476081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.476081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.968509 (E_RNA)
where:
Base-Base interactions energy: -755.576
where: short stacking energy: -304.020
Base-Backbone interact. energy: -0.066
local terms energy: -358.326436
where:
bonds (distance) C4'-P energy: -64.634
bonds (distance) P-C4' energy: -59.285
flat angles C4'-P-C4' energy: -74.246
flat angles P-C4'-P energy: -62.609
tors. eta vs tors. theta energy: -97.553
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: 6
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -1019.392526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.392526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.922682 (E_RNA)
where:
Base-Base interactions energy: -673.895
where: short stacking energy: -255.146
Base-Backbone interact. energy: -1.420
local terms energy: -347.607429
where:
bonds (distance) C4'-P energy: -70.389
bonds (distance) P-C4' energy: -67.008
flat angles C4'-P-C4' energy: -78.955
flat angles P-C4'-P energy: -50.571
tors. eta vs tors. theta energy: -80.685
Dist. restrs. and SS energy: 3.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -1025.306925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.306925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.377682 (E_RNA)
where:
Base-Base interactions energy: -672.133
where: short stacking energy: -286.856
Base-Backbone interact. energy: -0.269
local terms energy: -353.975469
where:
bonds (distance) C4'-P energy: -55.170
bonds (distance) P-C4' energy: -66.583
flat angles C4'-P-C4' energy: -77.306
flat angles P-C4'-P energy: -57.306
tors. eta vs tors. theta energy: -97.611
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: 8, replica: 1
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -860.613340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.613340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.429561 (E_RNA)
where:
Base-Base interactions energy: -571.597
where: short stacking energy: -230.559
Base-Backbone interact. energy: -0.624
local terms energy: -301.208168
where:
bonds (distance) C4'-P energy: -57.624
bonds (distance) P-C4' energy: -75.415
flat angles C4'-P-C4' energy: -57.303
flat angles P-C4'-P energy: -39.161
tors. eta vs tors. theta energy: -71.705
Dist. restrs. and SS energy: 12.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -890.771188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.771188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.568669 (E_RNA)
where:
Base-Base interactions energy: -581.903
where: short stacking energy: -230.393
Base-Backbone interact. energy: -0.546
local terms energy: -313.119840
where:
bonds (distance) C4'-P energy: -56.437
bonds (distance) P-C4' energy: -64.403
flat angles C4'-P-C4' energy: -68.575
flat angles P-C4'-P energy: -40.022
tors. eta vs tors. theta energy: -83.682
Dist. restrs. and SS energy: 4.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -799.777532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.777532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.201156 (E_RNA)
where:
Base-Base interactions energy: -516.953
where: short stacking energy: -210.915
Base-Backbone interact. energy: -0.639
local terms energy: -293.609716
where:
bonds (distance) C4'-P energy: -64.244
bonds (distance) P-C4' energy: -63.425
flat angles C4'-P-C4' energy: -68.481
flat angles P-C4'-P energy: -39.377
tors. eta vs tors. theta energy: -58.083
Dist. restrs. and SS energy: 11.424 (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: 7
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1294.558327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.558327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.366587 (E_RNA)
where:
Base-Base interactions energy: -844.482
where: short stacking energy: -370.301
Base-Backbone interact. energy: -0.464
local terms energy: -452.420337
where:
bonds (distance) C4'-P energy: -75.061
bonds (distance) P-C4' energy: -83.016
flat angles C4'-P-C4' energy: -93.786
flat angles P-C4'-P energy: -68.768
tors. eta vs tors. theta energy: -131.789
Dist. restrs. and SS energy: 2.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1242.139052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.139052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.905048 (E_RNA)
where:
Base-Base interactions energy: -835.478
where: short stacking energy: -355.104
Base-Backbone interact. energy: 0.049
local terms energy: -408.475870
where:
bonds (distance) C4'-P energy: -66.375
bonds (distance) P-C4' energy: -69.317
flat angles C4'-P-C4' energy: -91.172
flat angles P-C4'-P energy: -54.826
tors. eta vs tors. theta energy: -126.786
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1175.860005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.860005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.277747 (E_RNA)
where:
Base-Base interactions energy: -771.365
where: short stacking energy: -317.854
Base-Backbone interact. energy: -0.143
local terms energy: -406.769435
where:
bonds (distance) C4'-P energy: -74.325
bonds (distance) P-C4' energy: -82.132
flat angles C4'-P-C4' energy: -88.828
flat angles P-C4'-P energy: -51.360
tors. eta vs tors. theta energy: -110.124
Dist. restrs. and SS energy: 2.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1127.697172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.697172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.084740 (E_RNA)
where:
Base-Base interactions energy: -746.105
where: short stacking energy: -297.071
Base-Backbone interact. energy: -1.162
local terms energy: -381.817755
where:
bonds (distance) C4'-P energy: -74.271
bonds (distance) P-C4' energy: -78.468
flat angles C4'-P-C4' energy: -82.482
flat angles P-C4'-P energy: -58.839
tors. eta vs tors. theta energy: -87.759
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -1089.964794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.964794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.591452 (E_RNA)
where:
Base-Base interactions energy: -715.807
where: short stacking energy: -299.446
Base-Backbone interact. energy: 3.081
local terms energy: -378.865644
where:
bonds (distance) C4'-P energy: -69.028
bonds (distance) P-C4' energy: -74.636
flat angles C4'-P-C4' energy: -82.271
flat angles P-C4'-P energy: -47.672
tors. eta vs tors. theta energy: -105.259
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -1012.854479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.854479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.244487 (E_RNA)
where:
Base-Base interactions energy: -663.448
where: short stacking energy: -259.202
Base-Backbone interact. energy: -0.951
local terms energy: -351.844937
where:
bonds (distance) C4'-P energy: -63.482
bonds (distance) P-C4' energy: -63.958
flat angles C4'-P-C4' energy: -84.129
flat angles P-C4'-P energy: -61.459
tors. eta vs tors. theta energy: -78.816
Dist. restrs. and SS energy: 3.390 (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: 5
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -995.040080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.040080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.025999 (E_RNA)
where:
Base-Base interactions energy: -670.576
where: short stacking energy: -270.563
Base-Backbone interact. energy: -2.017
local terms energy: -324.433216
where:
bonds (distance) C4'-P energy: -62.836
bonds (distance) P-C4' energy: -58.222
flat angles C4'-P-C4' energy: -71.098
flat angles P-C4'-P energy: -47.981
tors. eta vs tors. theta energy: -84.296
Dist. restrs. and SS energy: 1.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -922.250598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.250598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.359621 (E_RNA)
where:
Base-Base interactions energy: -594.873
where: short stacking energy: -253.372
Base-Backbone interact. energy: -0.683
local terms energy: -327.803504
where:
bonds (distance) C4'-P energy: -67.264
bonds (distance) P-C4' energy: -70.412
flat angles C4'-P-C4' energy: -65.081
flat angles P-C4'-P energy: -51.758
tors. eta vs tors. theta energy: -73.289
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -890.543054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.543054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.488901 (E_RNA)
where:
Base-Base interactions energy: -570.289
where: short stacking energy: -219.021
Base-Backbone interact. energy: -0.274
local terms energy: -326.926801
where:
bonds (distance) C4'-P energy: -69.062
bonds (distance) P-C4' energy: -81.040
flat angles C4'-P-C4' energy: -73.305
flat angles P-C4'-P energy: -41.269
tors. eta vs tors. theta energy: -62.251
Dist. restrs. and SS energy: 6.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -789.173178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.173178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.702812 (E_RNA)
where:
Base-Base interactions energy: -515.333
where: short stacking energy: -207.796
Base-Backbone interact. energy: 4.551
local terms energy: -290.921300
where:
bonds (distance) C4'-P energy: -46.068
bonds (distance) P-C4' energy: -76.033
flat angles C4'-P-C4' energy: -71.442
flat angles P-C4'-P energy: -30.844
tors. eta vs tors. theta energy: -66.534
Dist. restrs. and SS energy: 12.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1315.107497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.107497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.373715 (E_RNA)
where:
Base-Base interactions energy: -867.947
where: short stacking energy: -374.445
Base-Backbone interact. energy: 2.803
local terms energy: -451.229771
where:
bonds (distance) C4'-P energy: -82.241
bonds (distance) P-C4' energy: -79.184
flat angles C4'-P-C4' energy: -97.071
flat angles P-C4'-P energy: -66.216
tors. eta vs tors. theta energy: -126.518
Dist. restrs. and SS energy: 1.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -1233.392291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.392291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.692326 (E_RNA)
where:
Base-Base interactions energy: -808.880
where: short stacking energy: -344.418
Base-Backbone interact. energy: 1.177
local terms energy: -428.989072
where:
bonds (distance) C4'-P energy: -76.062
bonds (distance) P-C4' energy: -78.807
flat angles C4'-P-C4' energy: -91.346
flat angles P-C4'-P energy: -62.695
tors. eta vs tors. theta energy: -120.080
Dist. restrs. and SS energy: 3.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1173.038134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.038134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.708968 (E_RNA)
where:
Base-Base interactions energy: -774.751
where: short stacking energy: -337.191
Base-Backbone interact. energy: -1.310
local terms energy: -399.647241
where:
bonds (distance) C4'-P energy: -77.131
bonds (distance) P-C4' energy: -72.679
flat angles C4'-P-C4' energy: -83.675
flat angles P-C4'-P energy: -56.283
tors. eta vs tors. theta energy: -109.879
Dist. restrs. and SS energy: 2.671 (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: 8
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -1143.589100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.589100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.421680 (E_RNA)
where:
Base-Base interactions energy: -766.861
where: short stacking energy: -313.307
Base-Backbone interact. energy: -3.196
local terms energy: -374.365119
where:
bonds (distance) C4'-P energy: -68.505
bonds (distance) P-C4' energy: -72.460
flat angles C4'-P-C4' energy: -78.877
flat angles P-C4'-P energy: -59.603
tors. eta vs tors. theta energy: -94.920
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: 5, replica: 9
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -1060.042789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.042789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.047033 (E_RNA)
where:
Base-Base interactions energy: -700.068
where: short stacking energy: -300.487
Base-Backbone interact. energy: -0.888
local terms energy: -360.090703
where:
bonds (distance) C4'-P energy: -70.271
bonds (distance) P-C4' energy: -73.519
flat angles C4'-P-C4' energy: -72.911
flat angles P-C4'-P energy: -43.548
tors. eta vs tors. theta energy: -99.842
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: 6, replica: 6
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -1000.654001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.654001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.402074 (E_RNA)
where:
Base-Base interactions energy: -661.749
where: short stacking energy: -283.508
Base-Backbone interact. energy: -1.945
local terms energy: -340.708021
where:
bonds (distance) C4'-P energy: -55.292
bonds (distance) P-C4' energy: -77.578
flat angles C4'-P-C4' energy: -75.712
flat angles P-C4'-P energy: -45.040
tors. eta vs tors. theta energy: -87.086
Dist. restrs. and SS energy: 3.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -992.977875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.977875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.516952 (E_RNA)
where:
Base-Base interactions energy: -647.059
where: short stacking energy: -256.484
Base-Backbone interact. energy: 4.141
local terms energy: -351.599322
where:
bonds (distance) C4'-P energy: -71.985
bonds (distance) P-C4' energy: -56.211
flat angles C4'-P-C4' energy: -85.562
flat angles P-C4'-P energy: -53.398
tors. eta vs tors. theta energy: -84.444
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -931.214102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.214102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.147399 (E_RNA)
where:
Base-Base interactions energy: -578.788
where: short stacking energy: -234.267
Base-Backbone interact. energy: -1.074
local terms energy: -352.285829
where:
bonds (distance) C4'-P energy: -73.960
bonds (distance) P-C4' energy: -67.882
flat angles C4'-P-C4' energy: -84.495
flat angles P-C4'-P energy: -46.657
tors. eta vs tors. theta energy: -79.293
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -894.184771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.184771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.740110 (E_RNA)
where:
Base-Base interactions energy: -590.156
where: short stacking energy: -242.000
Base-Backbone interact. energy: -2.332
local terms energy: -312.252065
where:
bonds (distance) C4'-P energy: -72.232
bonds (distance) P-C4' energy: -55.594
flat angles C4'-P-C4' energy: -68.253
flat angles P-C4'-P energy: -43.560
tors. eta vs tors. theta energy: -72.613
Dist. restrs. and SS energy: 10.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -801.071227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.071227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.568549 (E_RNA)
where:
Base-Base interactions energy: -490.918
where: short stacking energy: -205.090
Base-Backbone interact. energy: -0.679
local terms energy: -315.971458
where:
bonds (distance) C4'-P energy: -59.511
bonds (distance) P-C4' energy: -73.470
flat angles C4'-P-C4' energy: -78.565
flat angles P-C4'-P energy: -39.974
tors. eta vs tors. theta energy: -64.451
Dist. restrs. and SS energy: 6.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1290.200975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.200975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.353198 (E_RNA)
where:
Base-Base interactions energy: -857.036
where: short stacking energy: -358.890
Base-Backbone interact. energy: 0.746
local terms energy: -437.062695
where:
bonds (distance) C4'-P energy: -78.338
bonds (distance) P-C4' energy: -75.970
flat angles C4'-P-C4' energy: -95.169
flat angles P-C4'-P energy: -64.072
tors. eta vs tors. theta energy: -123.515
Dist. restrs. and SS energy: 3.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -1237.505476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.505476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.561678 (E_RNA)
where:
Base-Base interactions energy: -821.736
where: short stacking energy: -347.420
Base-Backbone interact. energy: -0.417
local terms energy: -418.408647
where:
bonds (distance) C4'-P energy: -74.090
bonds (distance) P-C4' energy: -75.841
flat angles C4'-P-C4' energy: -81.266
flat angles P-C4'-P energy: -59.798
tors. eta vs tors. theta energy: -127.413
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -1184.231467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.231467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.380577 (E_RNA)
where:
Base-Base interactions energy: -794.089
where: short stacking energy: -320.549
Base-Backbone interact. energy: -1.251
local terms energy: -390.041353
where:
bonds (distance) C4'-P energy: -85.453
bonds (distance) P-C4' energy: -66.776
flat angles C4'-P-C4' energy: -81.867
flat angles P-C4'-P energy: -56.512
tors. eta vs tors. theta energy: -99.433
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: 4, replica: 9
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -1117.878247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.878247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.883585 (E_RNA)
where:
Base-Base interactions energy: -723.399
where: short stacking energy: -306.827
Base-Backbone interact. energy: -0.383
local terms energy: -395.101728
where:
bonds (distance) C4'-P energy: -82.087
bonds (distance) P-C4' energy: -74.119
flat angles C4'-P-C4' energy: -83.012
flat angles P-C4'-P energy: -48.788
tors. eta vs tors. theta energy: -107.096
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -1099.270821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.270821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.873409 (E_RNA)
where:
Base-Base interactions energy: -731.580
where: short stacking energy: -294.977
Base-Backbone interact. energy: 0.695
local terms energy: -369.988112
where:
bonds (distance) C4'-P energy: -66.998
bonds (distance) P-C4' energy: -72.175
flat angles C4'-P-C4' energy: -81.845
flat angles P-C4'-P energy: -48.536
tors. eta vs tors. theta energy: -100.434
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: 5
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -1005.578673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.578673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.482605 (E_RNA)
where:
Base-Base interactions energy: -658.008
where: short stacking energy: -260.804
Base-Backbone interact. energy: -0.720
local terms energy: -347.754262
where:
bonds (distance) C4'-P energy: -76.198
bonds (distance) P-C4' energy: -53.948
flat angles C4'-P-C4' energy: -78.612
flat angles P-C4'-P energy: -53.217
tors. eta vs tors. theta energy: -85.780
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: 7, replica: 6
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -970.673110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.673110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.578730 (E_RNA)
where:
Base-Base interactions energy: -644.084
where: short stacking energy: -251.960
Base-Backbone interact. energy: 3.510
local terms energy: -336.005363
where:
bonds (distance) C4'-P energy: -63.823
bonds (distance) P-C4' energy: -57.368
flat angles C4'-P-C4' energy: -81.385
flat angles P-C4'-P energy: -49.247
tors. eta vs tors. theta energy: -84.183
Dist. restrs. and SS energy: 5.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -936.905987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.905987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.173197 (E_RNA)
where:
Base-Base interactions energy: -618.829
where: short stacking energy: -244.988
Base-Backbone interact. energy: -0.700
local terms energy: -320.643520
where:
bonds (distance) C4'-P energy: -64.948
bonds (distance) P-C4' energy: -61.055
flat angles C4'-P-C4' energy: -70.206
flat angles P-C4'-P energy: -52.405
tors. eta vs tors. theta energy: -72.029
Dist. restrs. and SS energy: 3.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -834.779603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.779603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.581935 (E_RNA)
where:
Base-Base interactions energy: -545.843
where: short stacking energy: -219.946
Base-Backbone interact. energy: 1.800
local terms energy: -301.539608
where:
bonds (distance) C4'-P energy: -63.093
bonds (distance) P-C4' energy: -65.836
flat angles C4'-P-C4' energy: -63.010
flat angles P-C4'-P energy: -43.180
tors. eta vs tors. theta energy: -66.421
Dist. restrs. and SS energy: 10.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -806.523596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.523596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.080694 (E_RNA)
where:
Base-Base interactions energy: -513.087
where: short stacking energy: -202.247
Base-Backbone interact. energy: -1.848
local terms energy: -297.145591
where:
bonds (distance) C4'-P energy: -62.879
bonds (distance) P-C4' energy: -58.521
flat angles C4'-P-C4' energy: -61.596
flat angles P-C4'-P energy: -47.564
tors. eta vs tors. theta energy: -66.585
Dist. restrs. and SS energy: 5.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1302.333507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.333507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.410471 (E_RNA)
where:
Base-Base interactions energy: -866.005
where: short stacking energy: -363.806
Base-Backbone interact. energy: -0.170
local terms energy: -439.235334
where:
bonds (distance) C4'-P energy: -72.469
bonds (distance) P-C4' energy: -83.536
flat angles C4'-P-C4' energy: -93.357
flat angles P-C4'-P energy: -61.134
tors. eta vs tors. theta energy: -128.739
Dist. restrs. and SS energy: 3.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -1254.022131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.022131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.645784 (E_RNA)
where:
Base-Base interactions energy: -833.011
where: short stacking energy: -362.313
Base-Backbone interact. energy: 6.514
local terms energy: -431.148697
where:
bonds (distance) C4'-P energy: -79.969
bonds (distance) P-C4' energy: -87.893
flat angles C4'-P-C4' energy: -85.600
flat angles P-C4'-P energy: -53.403
tors. eta vs tors. theta energy: -124.284
Dist. restrs. and SS energy: 3.624 (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: 3
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -1220.532683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.532683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.156065 (E_RNA)
where:
Base-Base interactions energy: -794.581
where: short stacking energy: -344.724
Base-Backbone interact. energy: -0.223
local terms energy: -428.351756
where:
bonds (distance) C4'-P energy: -80.178
bonds (distance) P-C4' energy: -81.571
flat angles C4'-P-C4' energy: -89.187
flat angles P-C4'-P energy: -63.301
tors. eta vs tors. theta energy: -114.114
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -1141.200339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.200339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.584081 (E_RNA)
where:
Base-Base interactions energy: -744.408
where: short stacking energy: -303.949
Base-Backbone interact. energy: -1.254
local terms energy: -395.921714
where:
bonds (distance) C4'-P energy: -67.516
bonds (distance) P-C4' energy: -80.113
flat angles C4'-P-C4' energy: -87.280
flat angles P-C4'-P energy: -58.471
tors. eta vs tors. theta energy: -102.540
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: 8
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -1108.367561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.367561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.117641 (E_RNA)
where:
Base-Base interactions energy: -738.229
where: short stacking energy: -299.559
Base-Backbone interact. energy: -0.197
local terms energy: -370.691169
where:
bonds (distance) C4'-P energy: -73.373
bonds (distance) P-C4' energy: -68.144
flat angles C4'-P-C4' energy: -66.447
flat angles P-C4'-P energy: -59.617
tors. eta vs tors. theta energy: -103.110
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: 6, replica: 5
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -1024.074678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.074678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.105202 (E_RNA)
where:
Base-Base interactions energy: -688.470
where: short stacking energy: -283.692
Base-Backbone interact. energy: 0.111
local terms energy: -337.746054
where:
bonds (distance) C4'-P energy: -55.248
bonds (distance) P-C4' energy: -58.305
flat angles C4'-P-C4' energy: -77.804
flat angles P-C4'-P energy: -56.247
tors. eta vs tors. theta energy: -90.143
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -983.100151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.100151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.384210 (E_RNA)
where:
Base-Base interactions energy: -661.567
where: short stacking energy: -270.803
Base-Backbone interact. energy: -2.597
local terms energy: -325.220151
where:
bonds (distance) C4'-P energy: -54.049
bonds (distance) P-C4' energy: -63.441
flat angles C4'-P-C4' energy: -78.627
flat angles P-C4'-P energy: -43.832
tors. eta vs tors. theta energy: -85.272
Dist. restrs. and SS energy: 6.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -943.003121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.003121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.426439 (E_RNA)
where:
Base-Base interactions energy: -627.271
where: short stacking energy: -236.287
Base-Backbone interact. energy: 0.975
local terms energy: -319.131194
where:
bonds (distance) C4'-P energy: -67.494
bonds (distance) P-C4' energy: -72.220
flat angles C4'-P-C4' energy: -68.296
flat angles P-C4'-P energy: -39.957
tors. eta vs tors. theta energy: -71.163
Dist. restrs. and SS energy: 2.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -837.371734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.371734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.336207 (E_RNA)
where:
Base-Base interactions energy: -553.291
where: short stacking energy: -221.771
Base-Backbone interact. energy: 0.494
local terms energy: -294.539302
where:
bonds (distance) C4'-P energy: -52.111
bonds (distance) P-C4' energy: -57.715
flat angles C4'-P-C4' energy: -69.477
flat angles P-C4'-P energy: -42.964
tors. eta vs tors. theta energy: -72.272
Dist. restrs. and SS energy: 9.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -827.048157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.048157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.280579 (E_RNA)
where:
Base-Base interactions energy: -527.882
where: short stacking energy: -226.286
Base-Backbone interact. energy: -0.844
local terms energy: -303.553818
where:
bonds (distance) C4'-P energy: -70.325
bonds (distance) P-C4' energy: -62.961
flat angles C4'-P-C4' energy: -66.917
flat angles P-C4'-P energy: -42.195
tors. eta vs tors. theta energy: -61.156
Dist. restrs. and SS energy: 5.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1305.738975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.738975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.607234 (E_RNA)
where:
Base-Base interactions energy: -880.720
where: short stacking energy: -401.750
Base-Backbone interact. energy: -0.848
local terms energy: -425.039422
where:
bonds (distance) C4'-P energy: -64.810
bonds (distance) P-C4' energy: -77.464
flat angles C4'-P-C4' energy: -93.291
flat angles P-C4'-P energy: -56.544
tors. eta vs tors. theta energy: -132.931
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -1250.638311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.638311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.007773 (E_RNA)
where:
Base-Base interactions energy: -837.489
where: short stacking energy: -339.999
Base-Backbone interact. energy: 2.780
local terms energy: -419.298015
where:
bonds (distance) C4'-P energy: -67.491
bonds (distance) P-C4' energy: -88.207
flat angles C4'-P-C4' energy: -82.027
flat angles P-C4'-P energy: -68.996
tors. eta vs tors. theta energy: -112.577
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -1179.826304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.826304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.549621 (E_RNA)
where:
Base-Base interactions energy: -774.667
where: short stacking energy: -317.499
Base-Backbone interact. energy: 0.385
local terms energy: -408.268075
where:
bonds (distance) C4'-P energy: -74.074
bonds (distance) P-C4' energy: -72.686
flat angles C4'-P-C4' energy: -95.258
flat angles P-C4'-P energy: -53.926
tors. eta vs tors. theta energy: -112.324
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -1137.557804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.557804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.094502 (E_RNA)
where:
Base-Base interactions energy: -752.093
where: short stacking energy: -306.105
Base-Backbone interact. energy: -0.758
local terms energy: -386.242985
where:
bonds (distance) C4'-P energy: -67.585
bonds (distance) P-C4' energy: -73.612
flat angles C4'-P-C4' energy: -85.690
flat angles P-C4'-P energy: -62.491
tors. eta vs tors. theta energy: -96.866
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: 5, replica: 8
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -1103.142018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.142018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.115476 (E_RNA)
where:
Base-Base interactions energy: -723.514
where: short stacking energy: -306.402
Base-Backbone interact. energy: -0.779
local terms energy: -379.822186
where:
bonds (distance) C4'-P energy: -60.032
bonds (distance) P-C4' energy: -66.182
flat angles C4'-P-C4' energy: -81.286
flat angles P-C4'-P energy: -58.702
tors. eta vs tors. theta energy: -113.620
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: 6, replica: 5
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -1014.078004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.078004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.747340 (E_RNA)
where:
Base-Base interactions energy: -652.243
where: short stacking energy: -284.779
Base-Backbone interact. energy: -0.931
local terms energy: -362.573824
where:
bonds (distance) C4'-P energy: -85.195
bonds (distance) P-C4' energy: -65.576
flat angles C4'-P-C4' energy: -66.103
flat angles P-C4'-P energy: -52.192
tors. eta vs tors. theta energy: -93.508
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -945.235427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.235427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.625168 (E_RNA)
where:
Base-Base interactions energy: -625.781
where: short stacking energy: -249.709
Base-Backbone interact. energy: -2.353
local terms energy: -319.491367
where:
bonds (distance) C4'-P energy: -65.017
bonds (distance) P-C4' energy: -63.503
flat angles C4'-P-C4' energy: -67.971
flat angles P-C4'-P energy: -42.006
tors. eta vs tors. theta energy: -80.995
Dist. restrs. and SS energy: 2.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -920.985786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.985786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.588565 (E_RNA)
where:
Base-Base interactions energy: -608.939
where: short stacking energy: -245.304
Base-Backbone interact. energy: 3.326
local terms energy: -316.975493
where:
bonds (distance) C4'-P energy: -64.026
bonds (distance) P-C4' energy: -65.174
flat angles C4'-P-C4' energy: -65.983
flat angles P-C4'-P energy: -50.822
tors. eta vs tors. theta energy: -70.971
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: 9, replica: 1
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -813.266839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.266839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.600399 (E_RNA)
where:
Base-Base interactions energy: -511.414
where: short stacking energy: -194.957
Base-Backbone interact. energy: 4.615
local terms energy: -309.801359
where:
bonds (distance) C4'-P energy: -71.021
bonds (distance) P-C4' energy: -64.656
flat angles C4'-P-C4' energy: -75.611
flat angles P-C4'-P energy: -47.657
tors. eta vs tors. theta energy: -50.857
Dist. restrs. and SS energy: 3.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -814.280715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.280715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.858557 (E_RNA)
where:
Base-Base interactions energy: -510.233
where: short stacking energy: -203.289
Base-Backbone interact. energy: 0.341
local terms energy: -311.966718
where:
bonds (distance) C4'-P energy: -64.122
bonds (distance) P-C4' energy: -66.635
flat angles C4'-P-C4' energy: -63.549
flat angles P-C4'-P energy: -51.710
tors. eta vs tors. theta energy: -65.952
Dist. restrs. and SS energy: 7.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1280.626283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.626283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.465906 (E_RNA)
where:
Base-Base interactions energy: -836.044
where: short stacking energy: -360.204
Base-Backbone interact. energy: 0.551
local terms energy: -446.972184
where:
bonds (distance) C4'-P energy: -77.625
bonds (distance) P-C4' energy: -76.349
flat angles C4'-P-C4' energy: -94.175
flat angles P-C4'-P energy: -70.863
tors. eta vs tors. theta energy: -127.961
Dist. restrs. and SS energy: 1.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -1249.150588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.150588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.855167 (E_RNA)
where:
Base-Base interactions energy: -828.703
where: short stacking energy: -342.269
Base-Backbone interact. energy: -1.289
local terms energy: -421.863070
where:
bonds (distance) C4'-P energy: -79.458
bonds (distance) P-C4' energy: -69.185
flat angles C4'-P-C4' energy: -90.574
flat angles P-C4'-P energy: -64.995
tors. eta vs tors. theta energy: -117.652
Dist. restrs. and SS energy: 2.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -1194.952916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.952916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.324582 (E_RNA)
where:
Base-Base interactions energy: -784.836
where: short stacking energy: -337.224
Base-Backbone interact. energy: 2.539
local terms energy: -414.027668
where:
bonds (distance) C4'-P energy: -79.099
bonds (distance) P-C4' energy: -78.838
flat angles C4'-P-C4' energy: -86.275
flat angles P-C4'-P energy: -58.307
tors. eta vs tors. theta energy: -111.510
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: 4, replica: 9
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -1120.059582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.059582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.898399 (E_RNA)
where:
Base-Base interactions energy: -729.520
where: short stacking energy: -314.476
Base-Backbone interact. energy: 0.968
local terms energy: -392.346419
where:
bonds (distance) C4'-P energy: -76.774
bonds (distance) P-C4' energy: -79.438
flat angles C4'-P-C4' energy: -73.019
flat angles P-C4'-P energy: -51.338
tors. eta vs tors. theta energy: -111.777
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -1117.820102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.820102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.159208 (E_RNA)
where:
Base-Base interactions energy: -704.040
where: short stacking energy: -289.634
Base-Backbone interact. energy: -0.747
local terms energy: -414.372245
where:
bonds (distance) C4'-P energy: -73.104
bonds (distance) P-C4' energy: -82.700
flat angles C4'-P-C4' energy: -95.147
flat angles P-C4'-P energy: -59.566
tors. eta vs tors. theta energy: -103.854
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: 6, replica: 5
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -1021.488468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.488468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.132235 (E_RNA)
where:
Base-Base interactions energy: -655.430
where: short stacking energy: -277.883
Base-Backbone interact. energy: -0.020
local terms energy: -367.681495
where:
bonds (distance) C4'-P energy: -70.743
bonds (distance) P-C4' energy: -71.396
flat angles C4'-P-C4' energy: -82.863
flat angles P-C4'-P energy: -44.274
tors. eta vs tors. theta energy: -98.405
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -926.376639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.376639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.419545 (E_RNA)
where:
Base-Base interactions energy: -589.305
where: short stacking energy: -263.977
Base-Backbone interact. energy: -1.428
local terms energy: -338.687295
where:
bonds (distance) C4'-P energy: -67.587
bonds (distance) P-C4' energy: -76.788
flat angles C4'-P-C4' energy: -76.222
flat angles P-C4'-P energy: -42.744
tors. eta vs tors. theta energy: -75.345
Dist. restrs. and SS energy: 3.043 (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: 10
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -942.835338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.835338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.093628 (E_RNA)
where:
Base-Base interactions energy: -609.033
where: short stacking energy: -230.465
Base-Backbone interact. energy: 2.144
local terms energy: -337.204917
where:
bonds (distance) C4'-P energy: -58.560
bonds (distance) P-C4' energy: -65.493
flat angles C4'-P-C4' energy: -82.498
flat angles P-C4'-P energy: -51.400
tors. eta vs tors. theta energy: -79.254
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: 9, replica: 1
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -836.190551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.190551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.939575 (E_RNA)
where:
Base-Base interactions energy: -567.869
where: short stacking energy: -228.910
Base-Backbone interact. energy: 0.483
local terms energy: -283.552875
where:
bonds (distance) C4'-P energy: -55.061
bonds (distance) P-C4' energy: -50.997
flat angles C4'-P-C4' energy: -70.181
flat angles P-C4'-P energy: -37.398
tors. eta vs tors. theta energy: -69.916
Dist. restrs. and SS energy: 14.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -804.873304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.873304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.574531 (E_RNA)
where:
Base-Base interactions energy: -522.137
where: short stacking energy: -229.073
Base-Backbone interact. energy: -0.478
local terms energy: -286.960252
where:
bonds (distance) C4'-P energy: -61.937
bonds (distance) P-C4' energy: -70.362
flat angles C4'-P-C4' energy: -62.355
flat angles P-C4'-P energy: -33.162
tors. eta vs tors. theta energy: -59.145
Dist. restrs. and SS energy: 4.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1269.437141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.437141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.491782 (E_RNA)
where:
Base-Base interactions energy: -844.870
where: short stacking energy: -365.030
Base-Backbone interact. energy: 0.308
local terms energy: -425.929493
where:
bonds (distance) C4'-P energy: -68.606
bonds (distance) P-C4' energy: -75.731
flat angles C4'-P-C4' energy: -90.439
flat angles P-C4'-P energy: -60.109
tors. eta vs tors. theta energy: -131.045
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -1274.713709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.713709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.548882 (E_RNA)
where:
Base-Base interactions energy: -848.315
where: short stacking energy: -353.126
Base-Backbone interact. energy: -0.337
local terms energy: -427.897061
where:
bonds (distance) C4'-P energy: -77.674
bonds (distance) P-C4' energy: -71.515
flat angles C4'-P-C4' energy: -92.443
flat angles P-C4'-P energy: -68.031
tors. eta vs tors. theta energy: -118.234
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: 3, replica: 3
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -1193.669206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.669206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.887726 (E_RNA)
where:
Base-Base interactions energy: -803.605
where: short stacking energy: -326.065
Base-Backbone interact. energy: -0.719
local terms energy: -391.563755
where:
bonds (distance) C4'-P energy: -72.560
bonds (distance) P-C4' energy: -73.165
flat angles C4'-P-C4' energy: -87.031
flat angles P-C4'-P energy: -53.313
tors. eta vs tors. theta energy: -105.494
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -1128.652777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.652777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.343838 (E_RNA)
where:
Base-Base interactions energy: -728.976
where: short stacking energy: -300.269
Base-Backbone interact. energy: -2.071
local terms energy: -398.296878
where:
bonds (distance) C4'-P energy: -76.685
bonds (distance) P-C4' energy: -75.205
flat angles C4'-P-C4' energy: -81.673
flat angles P-C4'-P energy: -61.341
tors. eta vs tors. theta energy: -103.393
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: 8
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -1132.603327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.603327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.169379 (E_RNA)
where:
Base-Base interactions energy: -744.472
where: short stacking energy: -317.346
Base-Backbone interact. energy: 0.130
local terms energy: -388.827574
where:
bonds (distance) C4'-P energy: -84.282
bonds (distance) P-C4' energy: -72.063
flat angles C4'-P-C4' energy: -81.244
flat angles P-C4'-P energy: -49.022
tors. eta vs tors. theta energy: -102.216
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: 467
Temperature: 1.150000
Total energy: -1022.561878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.561878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.754839 (E_RNA)
where:
Base-Base interactions energy: -663.843
where: short stacking energy: -284.539
Base-Backbone interact. energy: -0.716
local terms energy: -360.196126
where:
bonds (distance) C4'-P energy: -75.654
bonds (distance) P-C4' energy: -64.822
flat angles C4'-P-C4' energy: -74.305
flat angles P-C4'-P energy: -57.361
tors. eta vs tors. theta energy: -88.054
Dist. restrs. and SS energy: 2.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -950.652384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.652384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.412017 (E_RNA)
where:
Base-Base interactions energy: -631.166
where: short stacking energy: -252.796
Base-Backbone interact. energy: 4.264
local terms energy: -328.509818
where:
bonds (distance) C4'-P energy: -58.659
bonds (distance) P-C4' energy: -69.324
flat angles C4'-P-C4' energy: -70.150
flat angles P-C4'-P energy: -47.714
tors. eta vs tors. theta energy: -82.662
Dist. restrs. and SS energy: 4.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -926.010276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.010276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.361998 (E_RNA)
where:
Base-Base interactions energy: -602.697
where: short stacking energy: -247.363
Base-Backbone interact. energy: -0.783
local terms energy: -325.881462
where:
bonds (distance) C4'-P energy: -74.599
bonds (distance) P-C4' energy: -56.996
flat angles C4'-P-C4' energy: -76.649
flat angles P-C4'-P energy: -55.710
tors. eta vs tors. theta energy: -61.927
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -825.011582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.011582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.478978 (E_RNA)
where:
Base-Base interactions energy: -531.633
where: short stacking energy: -196.668
Base-Backbone interact. energy: -0.282
local terms energy: -300.563488
where:
bonds (distance) C4'-P energy: -59.404
bonds (distance) P-C4' energy: -70.293
flat angles C4'-P-C4' energy: -71.287
flat angles P-C4'-P energy: -35.011
tors. eta vs tors. theta energy: -64.569
Dist. restrs. and SS energy: 7.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -805.006750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.006750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.052579 (E_RNA)
where:
Base-Base interactions energy: -517.217
where: short stacking energy: -198.926
Base-Backbone interact. energy: 1.419
local terms energy: -297.254898
where:
bonds (distance) C4'-P energy: -55.830
bonds (distance) P-C4' energy: -66.869
flat angles C4'-P-C4' energy: -69.170
flat angles P-C4'-P energy: -54.779
tors. eta vs tors. theta energy: -50.608
Dist. restrs. and SS energy: 8.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1290.858829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.858829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.003140 (E_RNA)
where:
Base-Base interactions energy: -855.606
where: short stacking energy: -349.397
Base-Backbone interact. energy: -0.822
local terms energy: -436.575245
where:
bonds (distance) C4'-P energy: -77.956
bonds (distance) P-C4' energy: -89.595
flat angles C4'-P-C4' energy: -86.954
flat angles P-C4'-P energy: -67.273
tors. eta vs tors. theta energy: -114.798
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -1239.420696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.420696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.883164 (E_RNA)
where:
Base-Base interactions energy: -815.827
where: short stacking energy: -373.914
Base-Backbone interact. energy: 0.196
local terms energy: -425.252084
where:
bonds (distance) C4'-P energy: -66.234
bonds (distance) P-C4' energy: -74.376
flat angles C4'-P-C4' energy: -91.839
flat angles P-C4'-P energy: -58.962
tors. eta vs tors. theta energy: -133.841
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -1217.921099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.921099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.404224 (E_RNA)
where:
Base-Base interactions energy: -812.203
where: short stacking energy: -332.584
Base-Backbone interact. energy: 1.548
local terms energy: -407.749110
where:
bonds (distance) C4'-P energy: -75.718
bonds (distance) P-C4' energy: -70.080
flat angles C4'-P-C4' energy: -94.258
flat angles P-C4'-P energy: -60.031
tors. eta vs tors. theta energy: -107.661
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -1154.508631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.508631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.072256 (E_RNA)
where:
Base-Base interactions energy: -753.505
where: short stacking energy: -311.857
Base-Backbone interact. energy: -1.335
local terms energy: -400.231584
where:
bonds (distance) C4'-P energy: -69.759
bonds (distance) P-C4' energy: -75.915
flat angles C4'-P-C4' energy: -86.776
flat angles P-C4'-P energy: -58.459
tors. eta vs tors. theta energy: -109.323
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: 5, replica: 8
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -1091.463880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.463880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.806802 (E_RNA)
where:
Base-Base interactions energy: -722.306
where: short stacking energy: -310.561
Base-Backbone interact. energy: -0.764
local terms energy: -369.736773
where:
bonds (distance) C4'-P energy: -55.197
bonds (distance) P-C4' energy: -62.863
flat angles C4'-P-C4' energy: -89.623
flat angles P-C4'-P energy: -54.225
tors. eta vs tors. theta energy: -107.828
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: 6, replica: 5
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -1025.720393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.720393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.729904 (E_RNA)
where:
Base-Base interactions energy: -678.359
where: short stacking energy: -288.728
Base-Backbone interact. energy: 3.170
local terms energy: -351.540864
where:
bonds (distance) C4'-P energy: -69.077
bonds (distance) P-C4' energy: -63.195
flat angles C4'-P-C4' energy: -84.663
flat angles P-C4'-P energy: -47.777
tors. eta vs tors. theta energy: -86.828
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: 10
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -999.632209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.632209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.668147 (E_RNA)
where:
Base-Base interactions energy: -639.177
where: short stacking energy: -257.022
Base-Backbone interact. energy: 1.467
local terms energy: -368.958131
where:
bonds (distance) C4'-P energy: -65.770
bonds (distance) P-C4' energy: -78.691
flat angles C4'-P-C4' energy: -75.901
flat angles P-C4'-P energy: -50.612
tors. eta vs tors. theta energy: -97.984
Dist. restrs. and SS energy: 7.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -905.928470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.928470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.645978 (E_RNA)
where:
Base-Base interactions energy: -594.642
where: short stacking energy: -239.591
Base-Backbone interact. energy: -1.320
local terms energy: -315.684059
where:
bonds (distance) C4'-P energy: -57.107
bonds (distance) P-C4' energy: -61.984
flat angles C4'-P-C4' energy: -75.950
flat angles P-C4'-P energy: -42.798
tors. eta vs tors. theta energy: -77.847
Dist. restrs. and SS energy: 5.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -878.299846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.299846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.013144 (E_RNA)
where:
Base-Base interactions energy: -573.409
where: short stacking energy: -235.024
Base-Backbone interact. energy: -0.447
local terms energy: -310.156582
where:
bonds (distance) C4'-P energy: -67.109
bonds (distance) P-C4' energy: -63.606
flat angles C4'-P-C4' energy: -70.561
flat angles P-C4'-P energy: -29.989
tors. eta vs tors. theta energy: -78.892
Dist. restrs. and SS energy: 5.713 (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: 1
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -809.805324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.805324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.634654 (E_RNA)
where:
Base-Base interactions energy: -522.523
where: short stacking energy: -190.208
Base-Backbone interact. energy: -0.517
local terms energy: -289.594384
where:
bonds (distance) C4'-P energy: -52.089
bonds (distance) P-C4' energy: -67.590
flat angles C4'-P-C4' energy: -69.458
flat angles P-C4'-P energy: -47.775
tors. eta vs tors. theta energy: -52.681
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1292.227566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.227566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.617721 (E_RNA)
where:
Base-Base interactions energy: -861.083
where: short stacking energy: -352.723
Base-Backbone interact. energy: -0.127
local terms energy: -433.407887
where:
bonds (distance) C4'-P energy: -77.186
bonds (distance) P-C4' energy: -89.118
flat angles C4'-P-C4' energy: -81.283
flat angles P-C4'-P energy: -59.610
tors. eta vs tors. theta energy: -126.212
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: 2, replica: 2
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -1238.343673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.343673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.431348 (E_RNA)
where:
Base-Base interactions energy: -802.664
where: short stacking energy: -354.469
Base-Backbone interact. energy: -1.354
local terms energy: -437.413112
where:
bonds (distance) C4'-P energy: -73.503
bonds (distance) P-C4' energy: -83.355
flat angles C4'-P-C4' energy: -92.056
flat angles P-C4'-P energy: -59.445
tors. eta vs tors. theta energy: -129.054
Dist. restrs. and SS energy: 3.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -1216.922945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.922945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.160144 (E_RNA)
where:
Base-Base interactions energy: -826.524
where: short stacking energy: -328.400
Base-Backbone interact. energy: -2.699
local terms energy: -388.937234
where:
bonds (distance) C4'-P energy: -79.539
bonds (distance) P-C4' energy: -68.687
flat angles C4'-P-C4' energy: -82.975
flat angles P-C4'-P energy: -50.747
tors. eta vs tors. theta energy: -106.990
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: 4, replica: 9
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -1165.443051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.443051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.615268 (E_RNA)
where:
Base-Base interactions energy: -779.474
where: short stacking energy: -325.050
Base-Backbone interact. energy: -0.013
local terms energy: -388.127522
where:
bonds (distance) C4'-P energy: -63.820
bonds (distance) P-C4' energy: -76.331
flat angles C4'-P-C4' energy: -86.956
flat angles P-C4'-P energy: -47.510
tors. eta vs tors. theta energy: -113.510
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -1079.585460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.585460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.308936 (E_RNA)
where:
Base-Base interactions energy: -719.865
where: short stacking energy: -306.879
Base-Backbone interact. energy: 0.045
local terms energy: -360.488663
where:
bonds (distance) C4'-P energy: -55.980
bonds (distance) P-C4' energy: -76.308
flat angles C4'-P-C4' energy: -78.356
flat angles P-C4'-P energy: -50.657
tors. eta vs tors. theta energy: -99.189
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: 5
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -1027.659297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.659297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.296325 (E_RNA)
where:
Base-Base interactions energy: -677.337
where: short stacking energy: -290.936
Base-Backbone interact. energy: -1.239
local terms energy: -351.721038
where:
bonds (distance) C4'-P energy: -70.956
bonds (distance) P-C4' energy: -60.903
flat angles C4'-P-C4' energy: -78.504
flat angles P-C4'-P energy: -43.937
tors. eta vs tors. theta energy: -97.420
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -999.362267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.362267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.985726 (E_RNA)
where:
Base-Base interactions energy: -656.031
where: short stacking energy: -264.852
Base-Backbone interact. energy: 1.606
local terms energy: -346.561141
where:
bonds (distance) C4'-P energy: -63.483
bonds (distance) P-C4' energy: -73.486
flat angles C4'-P-C4' energy: -82.924
flat angles P-C4'-P energy: -45.285
tors. eta vs tors. theta energy: -81.383
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -881.982741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.982741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.957338 (E_RNA)
where:
Base-Base interactions energy: -584.579
where: short stacking energy: -230.653
Base-Backbone interact. energy: 1.157
local terms energy: -306.535230
where:
bonds (distance) C4'-P energy: -79.818
bonds (distance) P-C4' energy: -47.507
flat angles C4'-P-C4' energy: -64.140
flat angles P-C4'-P energy: -49.114
tors. eta vs tors. theta energy: -65.956
Dist. restrs. and SS energy: 7.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -887.709489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.709489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.014501 (E_RNA)
where:
Base-Base interactions energy: -586.275
where: short stacking energy: -244.257
Base-Backbone interact. energy: -0.848
local terms energy: -304.891155
where:
bonds (distance) C4'-P energy: -55.237
bonds (distance) P-C4' energy: -56.576
flat angles C4'-P-C4' energy: -74.378
flat angles P-C4'-P energy: -43.120
tors. eta vs tors. theta energy: -75.580
Dist. restrs. and SS energy: 4.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -779.763484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.763484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.104310 (E_RNA)
where:
Base-Base interactions energy: -489.048
where: short stacking energy: -196.208
Base-Backbone interact. energy: -1.600
local terms energy: -298.456000
where:
bonds (distance) C4'-P energy: -69.901
bonds (distance) P-C4' energy: -70.145
flat angles C4'-P-C4' energy: -68.076
flat angles P-C4'-P energy: -33.028
tors. eta vs tors. theta energy: -57.305
Dist. restrs. and SS energy: 9.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1310.343134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.343134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.021383 (E_RNA)
where:
Base-Base interactions energy: -859.210
where: short stacking energy: -364.767
Base-Backbone interact. energy: -2.105
local terms energy: -450.706323
where:
bonds (distance) C4'-P energy: -76.857
bonds (distance) P-C4' energy: -77.705
flat angles C4'-P-C4' energy: -93.592
flat angles P-C4'-P energy: -68.359
tors. eta vs tors. theta energy: -134.193
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -1254.169706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.169706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.580121 (E_RNA)
where:
Base-Base interactions energy: -838.306
where: short stacking energy: -358.799
Base-Backbone interact. energy: -0.776
local terms energy: -418.498661
where:
bonds (distance) C4'-P energy: -71.343
bonds (distance) P-C4' energy: -81.471
flat angles C4'-P-C4' energy: -89.123
flat angles P-C4'-P energy: -50.910
tors. eta vs tors. theta energy: -125.651
Dist. restrs. and SS energy: 3.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -1240.774167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.774167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.522358 (E_RNA)
where:
Base-Base interactions energy: -837.350
where: short stacking energy: -348.640
Base-Backbone interact. energy: -4.160
local terms energy: -400.012633
where:
bonds (distance) C4'-P energy: -60.952
bonds (distance) P-C4' energy: -80.358
flat angles C4'-P-C4' energy: -89.118
flat angles P-C4'-P energy: -59.066
tors. eta vs tors. theta energy: -110.519
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -1153.443206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.443206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.511185 (E_RNA)
where:
Base-Base interactions energy: -752.340
where: short stacking energy: -310.014
Base-Backbone interact. energy: 4.128
local terms energy: -407.298621
where:
bonds (distance) C4'-P energy: -75.814
bonds (distance) P-C4' energy: -80.177
flat angles C4'-P-C4' energy: -81.215
flat angles P-C4'-P energy: -53.187
tors. eta vs tors. theta energy: -116.906
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -1084.358338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.358338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.563754 (E_RNA)
where:
Base-Base interactions energy: -723.938
where: short stacking energy: -303.128
Base-Backbone interact. energy: 0.798
local terms energy: -362.423730
where:
bonds (distance) C4'-P energy: -75.864
bonds (distance) P-C4' energy: -72.703
flat angles C4'-P-C4' energy: -69.714
flat angles P-C4'-P energy: -47.980
tors. eta vs tors. theta energy: -96.163
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -1053.045434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.045434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.774041 (E_RNA)
where:
Base-Base interactions energy: -688.860
where: short stacking energy: -304.725
Base-Backbone interact. energy: -0.316
local terms energy: -365.598881
where:
bonds (distance) C4'-P energy: -56.529
bonds (distance) P-C4' energy: -63.883
flat angles C4'-P-C4' energy: -90.023
flat angles P-C4'-P energy: -54.689
tors. eta vs tors. theta energy: -100.476
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -1000.506882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.506882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.232522 (E_RNA)
where:
Base-Base interactions energy: -667.724
where: short stacking energy: -286.099
Base-Backbone interact. energy: 0.363
local terms energy: -334.871990
where:
bonds (distance) C4'-P energy: -59.575
bonds (distance) P-C4' energy: -77.218
flat angles C4'-P-C4' energy: -65.644
flat angles P-C4'-P energy: -39.397
tors. eta vs tors. theta energy: -93.038
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: 8, replica: 6
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -879.948634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.948634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.716604 (E_RNA)
where:
Base-Base interactions energy: -570.390
where: short stacking energy: -228.706
Base-Backbone interact. energy: 0.778
local terms energy: -315.104440
where:
bonds (distance) C4'-P energy: -60.787
bonds (distance) P-C4' energy: -76.917
flat angles C4'-P-C4' energy: -77.428
flat angles P-C4'-P energy: -41.673
tors. eta vs tors. theta energy: -58.300
Dist. restrs. and SS energy: 4.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -856.839280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.839280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.666520 (E_RNA)
where:
Base-Base interactions energy: -575.164
where: short stacking energy: -236.478
Base-Backbone interact. energy: -2.651
local terms energy: -290.851790
where:
bonds (distance) C4'-P energy: -53.907
bonds (distance) P-C4' energy: -59.102
flat angles C4'-P-C4' energy: -77.860
flat angles P-C4'-P energy: -38.676
tors. eta vs tors. theta energy: -61.307
Dist. restrs. and SS energy: 11.827 (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: 4
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -833.195436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.195436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.170453 (E_RNA)
where:
Base-Base interactions energy: -549.797
where: short stacking energy: -208.425
Base-Backbone interact. energy: -2.230
local terms energy: -288.143762
where:
bonds (distance) C4'-P energy: -54.436
bonds (distance) P-C4' energy: -60.227
flat angles C4'-P-C4' energy: -57.500
flat angles P-C4'-P energy: -46.114
tors. eta vs tors. theta energy: -69.868
Dist. restrs. and SS energy: 6.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -1278.605734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.605734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.666275 (E_RNA)
where:
Base-Base interactions energy: -843.607
where: short stacking energy: -356.446
Base-Backbone interact. energy: 0.578
local terms energy: -436.637098
where:
bonds (distance) C4'-P energy: -81.412
bonds (distance) P-C4' energy: -77.711
flat angles C4'-P-C4' energy: -99.302
flat angles P-C4'-P energy: -56.126
tors. eta vs tors. theta energy: -122.086
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: 2, replica: 2
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -1259.522936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.522936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.494742 (E_RNA)
where:
Base-Base interactions energy: -833.978
where: short stacking energy: -357.572
Base-Backbone interact. energy: -0.211
local terms energy: -427.305981
where:
bonds (distance) C4'-P energy: -81.403
bonds (distance) P-C4' energy: -70.930
flat angles C4'-P-C4' energy: -82.372
flat angles P-C4'-P energy: -65.458
tors. eta vs tors. theta energy: -127.142
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -1226.307909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.307909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.224191 (E_RNA)
where:
Base-Base interactions energy: -820.673
where: short stacking energy: -343.710
Base-Backbone interact. energy: 1.120
local terms energy: -409.670872
where:
bonds (distance) C4'-P energy: -73.124
bonds (distance) P-C4' energy: -77.978
flat angles C4'-P-C4' energy: -91.557
flat angles P-C4'-P energy: -55.237
tors. eta vs tors. theta energy: -111.775
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -1154.130074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.130074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.233296 (E_RNA)
where:
Base-Base interactions energy: -740.305
where: short stacking energy: -302.459
Base-Backbone interact. energy: -1.239
local terms energy: -414.689139
where:
bonds (distance) C4'-P energy: -76.730
bonds (distance) P-C4' energy: -82.851
flat angles C4'-P-C4' energy: -88.941
flat angles P-C4'-P energy: -53.681
tors. eta vs tors. theta energy: -112.486
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -1069.023157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.023157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.768476 (E_RNA)
where:
Base-Base interactions energy: -697.334
where: short stacking energy: -264.824
Base-Backbone interact. energy: -0.543
local terms energy: -371.891255
where:
bonds (distance) C4'-P energy: -70.176
bonds (distance) P-C4' energy: -65.117
flat angles C4'-P-C4' energy: -89.733
flat angles P-C4'-P energy: -56.842
tors. eta vs tors. theta energy: -90.024
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: 471
Temperature: 1.150000
Total energy: -1053.873123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.873123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.721343 (E_RNA)
where:
Base-Base interactions energy: -679.986
where: short stacking energy: -272.553
Base-Backbone interact. energy: 1.574
local terms energy: -376.308940
where:
bonds (distance) C4'-P energy: -60.937
bonds (distance) P-C4' energy: -71.005
flat angles C4'-P-C4' energy: -84.038
flat angles P-C4'-P energy: -60.292
tors. eta vs tors. theta energy: -100.037
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: 7, replica: 10
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -999.258994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.258994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.542737 (E_RNA)
where:
Base-Base interactions energy: -654.955
where: short stacking energy: -265.796
Base-Backbone interact. energy: 4.648
local terms energy: -354.234788
where:
bonds (distance) C4'-P energy: -73.115
bonds (distance) P-C4' energy: -84.932
flat angles C4'-P-C4' energy: -72.018
flat angles P-C4'-P energy: -46.137
tors. eta vs tors. theta energy: -78.033
Dist. restrs. and SS energy: 5.284 (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: 1
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -905.992224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.992224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.284116 (E_RNA)
where:
Base-Base interactions energy: -617.718
where: short stacking energy: -240.778
Base-Backbone interact. energy: -0.261
local terms energy: -296.305357
where:
bonds (distance) C4'-P energy: -52.727
bonds (distance) P-C4' energy: -63.252
flat angles C4'-P-C4' energy: -60.741
flat angles P-C4'-P energy: -50.757
tors. eta vs tors. theta energy: -68.829
Dist. restrs. and SS energy: 8.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -859.109398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.109398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.288433 (E_RNA)
where:
Base-Base interactions energy: -578.055
where: short stacking energy: -228.592
Base-Backbone interact. energy: 4.572
local terms energy: -291.805655
where:
bonds (distance) C4'-P energy: -54.978
bonds (distance) P-C4' energy: -64.441
flat angles C4'-P-C4' energy: -63.661
flat angles P-C4'-P energy: -51.658
tors. eta vs tors. theta energy: -57.067
Dist. restrs. and SS energy: 6.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -850.454929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.454929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.795519 (E_RNA)
where:
Base-Base interactions energy: -544.701
where: short stacking energy: -216.183
Base-Backbone interact. energy: -1.177
local terms energy: -308.916964
where:
bonds (distance) C4'-P energy: -66.488
bonds (distance) P-C4' energy: -57.292
flat angles C4'-P-C4' energy: -71.309
flat angles P-C4'-P energy: -46.997
tors. eta vs tors. theta energy: -66.831
Dist. restrs. and SS energy: 4.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1284.220819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.220819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.484616 (E_RNA)
where:
Base-Base interactions energy: -834.457
where: short stacking energy: -366.791
Base-Backbone interact. energy: -1.616
local terms energy: -449.412134
where:
bonds (distance) C4'-P energy: -75.498
bonds (distance) P-C4' energy: -87.870
flat angles C4'-P-C4' energy: -88.587
flat angles P-C4'-P energy: -68.307
tors. eta vs tors. theta energy: -129.150
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -1231.846840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.846840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.156004 (E_RNA)
where:
Base-Base interactions energy: -809.672
where: short stacking energy: -338.307
Base-Backbone interact. energy: -1.078
local terms energy: -421.406358
where:
bonds (distance) C4'-P energy: -65.012
bonds (distance) P-C4' energy: -89.217
flat angles C4'-P-C4' energy: -85.118
flat angles P-C4'-P energy: -57.894
tors. eta vs tors. theta energy: -124.165
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -1229.607207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.607207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.582343 (E_RNA)
where:
Base-Base interactions energy: -795.447
where: short stacking energy: -332.419
Base-Backbone interact. energy: -2.684
local terms energy: -432.450983
where:
bonds (distance) C4'-P energy: -82.738
bonds (distance) P-C4' energy: -76.051
flat angles C4'-P-C4' energy: -93.741
flat angles P-C4'-P energy: -61.031
tors. eta vs tors. theta energy: -118.890
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -1110.474645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.474645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.881584 (E_RNA)
where:
Base-Base interactions energy: -715.067
where: short stacking energy: -304.546
Base-Backbone interact. energy: -0.719
local terms energy: -397.096121
where:
bonds (distance) C4'-P energy: -74.009
bonds (distance) P-C4' energy: -74.870
flat angles C4'-P-C4' energy: -82.109
flat angles P-C4'-P energy: -56.681
tors. eta vs tors. theta energy: -109.428
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -1077.113307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.113307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.595857 (E_RNA)
where:
Base-Base interactions energy: -683.662
where: short stacking energy: -294.579
Base-Backbone interact. energy: -0.705
local terms energy: -393.229297
where:
bonds (distance) C4'-P energy: -71.997
bonds (distance) P-C4' energy: -81.901
flat angles C4'-P-C4' energy: -84.526
flat angles P-C4'-P energy: -56.140
tors. eta vs tors. theta energy: -98.666
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -1088.224163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.224163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.081594 (E_RNA)
where:
Base-Base interactions energy: -714.988
where: short stacking energy: -301.983
Base-Backbone interact. energy: 0.044
local terms energy: -375.138384
where:
bonds (distance) C4'-P energy: -63.476
bonds (distance) P-C4' energy: -75.718
flat angles C4'-P-C4' energy: -79.310
flat angles P-C4'-P energy: -44.860
tors. eta vs tors. theta energy: -111.775
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -959.660073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.660073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.566092 (E_RNA)
where:
Base-Base interactions energy: -643.287
where: short stacking energy: -267.240
Base-Backbone interact. energy: 1.981
local terms energy: -323.259821
where:
bonds (distance) C4'-P energy: -61.158
bonds (distance) P-C4' energy: -76.546
flat angles C4'-P-C4' energy: -64.677
flat angles P-C4'-P energy: -39.872
tors. eta vs tors. theta energy: -81.007
Dist. restrs. and SS energy: 4.906 (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: 10
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -958.439966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.439966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.623171 (E_RNA)
where:
Base-Base interactions energy: -650.161
where: short stacking energy: -258.267
Base-Backbone interact. energy: 1.160
local terms energy: -314.622281
where:
bonds (distance) C4'-P energy: -58.184
bonds (distance) P-C4' energy: -71.536
flat angles C4'-P-C4' energy: -67.853
flat angles P-C4'-P energy: -41.536
tors. eta vs tors. theta energy: -75.514
Dist. restrs. and SS energy: 5.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -874.703351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.703351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.986684 (E_RNA)
where:
Base-Base interactions energy: -557.340
where: short stacking energy: -218.222
Base-Backbone interact. energy: -2.378
local terms energy: -319.268306
where:
bonds (distance) C4'-P energy: -56.440
bonds (distance) P-C4' energy: -78.168
flat angles C4'-P-C4' energy: -72.595
flat angles P-C4'-P energy: -39.156
tors. eta vs tors. theta energy: -72.910
Dist. restrs. and SS energy: 4.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -812.151543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.151543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.915655 (E_RNA)
where:
Base-Base interactions energy: -538.955
where: short stacking energy: -217.358
Base-Backbone interact. energy: -0.240
local terms energy: -280.720204
where:
bonds (distance) C4'-P energy: -58.230
bonds (distance) P-C4' energy: -68.702
flat angles C4'-P-C4' energy: -52.586
flat angles P-C4'-P energy: -44.576
tors. eta vs tors. theta energy: -56.627
Dist. restrs. and SS energy: 7.764 (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: 2
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1281.439191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.439191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.879083 (E_RNA)
where:
Base-Base interactions energy: -842.077
where: short stacking energy: -360.877
Base-Backbone interact. energy: 3.161
local terms energy: -444.963526
where:
bonds (distance) C4'-P energy: -74.763
bonds (distance) P-C4' energy: -79.397
flat angles C4'-P-C4' energy: -90.852
flat angles P-C4'-P energy: -66.258
tors. eta vs tors. theta energy: -133.694
Dist. restrs. and SS energy: 2.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -1264.404354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.404354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.176135 (E_RNA)
where:
Base-Base interactions energy: -824.659
where: short stacking energy: -355.424
Base-Backbone interact. energy: -1.407
local terms energy: -440.109778
where:
bonds (distance) C4'-P energy: -79.789
bonds (distance) P-C4' energy: -84.078
flat angles C4'-P-C4' energy: -94.502
flat angles P-C4'-P energy: -63.181
tors. eta vs tors. theta energy: -118.560
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -1218.152958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.152958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.985599 (E_RNA)
where:
Base-Base interactions energy: -805.848
where: short stacking energy: -349.717
Base-Backbone interact. energy: 0.723
local terms energy: -413.860385
where:
bonds (distance) C4'-P energy: -79.058
bonds (distance) P-C4' energy: -73.956
flat angles C4'-P-C4' energy: -82.629
flat angles P-C4'-P energy: -55.475
tors. eta vs tors. theta energy: -122.742
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -1138.319726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.319726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.479822 (E_RNA)
where:
Base-Base interactions energy: -735.461
where: short stacking energy: -315.589
Base-Backbone interact. energy: -0.600
local terms energy: -405.418127
where:
bonds (distance) C4'-P energy: -72.590
bonds (distance) P-C4' energy: -72.849
flat angles C4'-P-C4' energy: -88.471
flat angles P-C4'-P energy: -63.288
tors. eta vs tors. theta energy: -108.220
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -1065.042648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.042648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.453054 (E_RNA)
where:
Base-Base interactions energy: -684.838
where: short stacking energy: -299.264
Base-Backbone interact. energy: -0.389
local terms energy: -381.225828
where:
bonds (distance) C4'-P energy: -71.661
bonds (distance) P-C4' energy: -70.631
flat angles C4'-P-C4' energy: -77.798
flat angles P-C4'-P energy: -50.885
tors. eta vs tors. theta energy: -110.251
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: 6, replica: 5
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -1057.849434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.849434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.922856 (E_RNA)
where:
Base-Base interactions energy: -688.067
where: short stacking energy: -278.822
Base-Backbone interact. energy: -1.129
local terms energy: -370.726634
where:
bonds (distance) C4'-P energy: -64.944
bonds (distance) P-C4' energy: -72.103
flat angles C4'-P-C4' energy: -89.094
flat angles P-C4'-P energy: -44.806
tors. eta vs tors. theta energy: -99.780
Dist. restrs. and SS energy: 2.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -981.484230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.484230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.744559 (E_RNA)
where:
Base-Base interactions energy: -653.288
where: short stacking energy: -267.547
Base-Backbone interact. energy: -0.746
local terms energy: -333.709790
where:
bonds (distance) C4'-P energy: -58.809
bonds (distance) P-C4' energy: -60.322
flat angles C4'-P-C4' energy: -80.028
flat angles P-C4'-P energy: -44.264
tors. eta vs tors. theta energy: -90.286
Dist. restrs. and SS energy: 6.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -950.073464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.073464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.069529 (E_RNA)
where:
Base-Base interactions energy: -617.862
where: short stacking energy: -259.126
Base-Backbone interact. energy: -1.054
local terms energy: -333.153622
where:
bonds (distance) C4'-P energy: -66.850
bonds (distance) P-C4' energy: -67.164
flat angles C4'-P-C4' energy: -67.346
flat angles P-C4'-P energy: -42.586
tors. eta vs tors. theta energy: -89.207
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -883.765737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.765737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.671995 (E_RNA)
where:
Base-Base interactions energy: -567.803
where: short stacking energy: -229.958
Base-Backbone interact. energy: 3.887
local terms energy: -323.756143
where:
bonds (distance) C4'-P energy: -56.256
bonds (distance) P-C4' energy: -62.197
flat angles C4'-P-C4' energy: -77.561
flat angles P-C4'-P energy: -60.921
tors. eta vs tors. theta energy: -66.821
Dist. restrs. and SS energy: 3.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -820.918743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.918743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.630859 (E_RNA)
where:
Base-Base interactions energy: -541.832
where: short stacking energy: -223.838
Base-Backbone interact. energy: 8.667
local terms energy: -290.466285
where:
bonds (distance) C4'-P energy: -56.342
bonds (distance) P-C4' energy: -57.786
flat angles C4'-P-C4' energy: -73.092
flat angles P-C4'-P energy: -45.563
tors. eta vs tors. theta energy: -57.683
Dist. restrs. and SS energy: 2.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1290.859697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.859697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.869413 (E_RNA)
where:
Base-Base interactions energy: -865.589
where: short stacking energy: -356.127
Base-Backbone interact. energy: 0.370
local terms energy: -429.650605
where:
bonds (distance) C4'-P energy: -81.914
bonds (distance) P-C4' energy: -76.680
flat angles C4'-P-C4' energy: -79.617
flat angles P-C4'-P energy: -65.664
tors. eta vs tors. theta energy: -125.777
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: 2, replica: 3
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -1262.573834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.573834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.988692 (E_RNA)
where:
Base-Base interactions energy: -844.341
where: short stacking energy: -361.403
Base-Backbone interact. energy: 3.709
local terms energy: -424.356054
where:
bonds (distance) C4'-P energy: -84.006
bonds (distance) P-C4' energy: -67.330
flat angles C4'-P-C4' energy: -93.788
flat angles P-C4'-P energy: -62.477
tors. eta vs tors. theta energy: -116.756
Dist. restrs. and SS energy: 2.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -1233.025222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.025222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.429084 (E_RNA)
where:
Base-Base interactions energy: -799.629
where: short stacking energy: -352.408
Base-Backbone interact. energy: 1.239
local terms energy: -435.039282
where:
bonds (distance) C4'-P energy: -80.109
bonds (distance) P-C4' energy: -73.636
flat angles C4'-P-C4' energy: -93.701
flat angles P-C4'-P energy: -60.196
tors. eta vs tors. theta energy: -127.396
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: 9
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -1162.404206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.404206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.197991 (E_RNA)
where:
Base-Base interactions energy: -756.525
where: short stacking energy: -337.143
Base-Backbone interact. energy: -0.775
local terms energy: -406.898174
where:
bonds (distance) C4'-P energy: -73.456
bonds (distance) P-C4' energy: -77.661
flat angles C4'-P-C4' energy: -81.575
flat angles P-C4'-P energy: -59.033
tors. eta vs tors. theta energy: -115.173
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -1058.583557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.583557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.020766 (E_RNA)
where:
Base-Base interactions energy: -694.648
where: short stacking energy: -285.627
Base-Backbone interact. energy: -3.391
local terms energy: -363.981422
where:
bonds (distance) C4'-P energy: -63.270
bonds (distance) P-C4' energy: -68.092
flat angles C4'-P-C4' energy: -75.428
flat angles P-C4'-P energy: -55.962
tors. eta vs tors. theta energy: -101.229
Dist. restrs. and SS energy: 3.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -1050.801659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.801659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.233496 (E_RNA)
where:
Base-Base interactions energy: -699.537
where: short stacking energy: -282.163
Base-Backbone interact. energy: -0.776
local terms energy: -351.920891
where:
bonds (distance) C4'-P energy: -62.139
bonds (distance) P-C4' energy: -63.707
flat angles C4'-P-C4' energy: -74.466
flat angles P-C4'-P energy: -57.081
tors. eta vs tors. theta energy: -94.527
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -984.282471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.282471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.324023 (E_RNA)
where:
Base-Base interactions energy: -631.383
where: short stacking energy: -266.817
Base-Backbone interact. energy: -1.936
local terms energy: -352.004752
where:
bonds (distance) C4'-P energy: -65.236
bonds (distance) P-C4' energy: -78.447
flat angles C4'-P-C4' energy: -71.604
flat angles P-C4'-P energy: -49.753
tors. eta vs tors. theta energy: -86.965
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: 8, replica: 1
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -935.992927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.992927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.723317 (E_RNA)
where:
Base-Base interactions energy: -631.203
where: short stacking energy: -261.433
Base-Backbone interact. energy: -0.014
local terms energy: -311.506429
where:
bonds (distance) C4'-P energy: -51.872
bonds (distance) P-C4' energy: -64.035
flat angles C4'-P-C4' energy: -75.362
flat angles P-C4'-P energy: -46.092
tors. eta vs tors. theta energy: -74.146
Dist. restrs. and SS energy: 6.730 (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: 4
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -853.275607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.275607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.251856 (E_RNA)
where:
Base-Base interactions energy: -533.383
where: short stacking energy: -224.859
Base-Backbone interact. energy: 0.011
local terms energy: -330.879906
where:
bonds (distance) C4'-P energy: -58.582
bonds (distance) P-C4' energy: -77.051
flat angles C4'-P-C4' energy: -68.381
flat angles P-C4'-P energy: -51.090
tors. eta vs tors. theta energy: -75.775
Dist. restrs. and SS energy: 10.976 (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: 6
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -784.274393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.274393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.195268 (E_RNA)
where:
Base-Base interactions energy: -533.400
where: short stacking energy: -212.648
Base-Backbone interact. energy: 0.350
local terms energy: -260.144813
where:
bonds (distance) C4'-P energy: -52.677
bonds (distance) P-C4' energy: -56.674
flat angles C4'-P-C4' energy: -54.729
flat angles P-C4'-P energy: -40.746
tors. eta vs tors. theta energy: -55.318
Dist. restrs. and SS energy: 8.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -1280.516080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.516080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.309174 (E_RNA)
where:
Base-Base interactions energy: -848.354
where: short stacking energy: -382.450
Base-Backbone interact. energy: -0.595
local terms energy: -434.359684
where:
bonds (distance) C4'-P energy: -75.952
bonds (distance) P-C4' energy: -73.809
flat angles C4'-P-C4' energy: -90.571
flat angles P-C4'-P energy: -63.545
tors. eta vs tors. theta energy: -130.483
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -1262.293631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.293631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.862577 (E_RNA)
where:
Base-Base interactions energy: -855.947
where: short stacking energy: -317.041
Base-Backbone interact. energy: 0.009
local terms energy: -408.923932
where:
bonds (distance) C4'-P energy: -80.983
bonds (distance) P-C4' energy: -79.403
flat angles C4'-P-C4' energy: -78.778
flat angles P-C4'-P energy: -57.926
tors. eta vs tors. theta energy: -111.833
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -1197.944501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.944501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.883502 (E_RNA)
where:
Base-Base interactions energy: -796.047
where: short stacking energy: -334.249
Base-Backbone interact. energy: 1.612
local terms energy: -405.449294
where:
bonds (distance) C4'-P energy: -58.054
bonds (distance) P-C4' energy: -86.666
flat angles C4'-P-C4' energy: -87.047
flat angles P-C4'-P energy: -59.875
tors. eta vs tors. theta energy: -113.808
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: 4, replica: 9
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -1144.029598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.029598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.687607 (E_RNA)
where:
Base-Base interactions energy: -767.152
where: short stacking energy: -311.383
Base-Backbone interact. energy: 1.017
local terms energy: -379.552234
where:
bonds (distance) C4'-P energy: -74.956
bonds (distance) P-C4' energy: -67.801
flat angles C4'-P-C4' energy: -81.621
flat angles P-C4'-P energy: -50.668
tors. eta vs tors. theta energy: -104.505
Dist. restrs. and SS energy: 1.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -1034.808910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.808910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.837748 (E_RNA)
where:
Base-Base interactions energy: -669.071
where: short stacking energy: -293.225
Base-Backbone interact. energy: -0.546
local terms energy: -366.220759
where:
bonds (distance) C4'-P energy: -66.525
bonds (distance) P-C4' energy: -78.648
flat angles C4'-P-C4' energy: -72.267
flat angles P-C4'-P energy: -53.352
tors. eta vs tors. theta energy: -95.429
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: 6, replica: 8
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -1079.462548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.462548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.040177 (E_RNA)
where:
Base-Base interactions energy: -726.039
where: short stacking energy: -285.107
Base-Backbone interact. energy: -0.632
local terms energy: -354.369482
where:
bonds (distance) C4'-P energy: -76.738
bonds (distance) P-C4' energy: -67.347
flat angles C4'-P-C4' energy: -72.562
flat angles P-C4'-P energy: -44.985
tors. eta vs tors. theta energy: -92.738
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -983.107711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.107711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.946688 (E_RNA)
where:
Base-Base interactions energy: -657.436
where: short stacking energy: -280.667
Base-Backbone interact. energy: -0.180
local terms energy: -330.330872
where:
bonds (distance) C4'-P energy: -49.498
bonds (distance) P-C4' energy: -70.546
flat angles C4'-P-C4' energy: -74.500
flat angles P-C4'-P energy: -43.576
tors. eta vs tors. theta energy: -92.211
Dist. restrs. and SS energy: 4.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -910.096558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.096558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.010472 (E_RNA)
where:
Base-Base interactions energy: -577.085
where: short stacking energy: -219.703
Base-Backbone interact. energy: -0.223
local terms energy: -340.702624
where:
bonds (distance) C4'-P energy: -66.295
bonds (distance) P-C4' energy: -69.761
flat angles C4'-P-C4' energy: -79.805
flat angles P-C4'-P energy: -47.630
tors. eta vs tors. theta energy: -77.211
Dist. restrs. and SS energy: 7.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -852.931593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.931593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.525825 (E_RNA)
where:
Base-Base interactions energy: -546.378
where: short stacking energy: -221.571
Base-Backbone interact. energy: -0.350
local terms energy: -311.798034
where:
bonds (distance) C4'-P energy: -69.646
bonds (distance) P-C4' energy: -70.592
flat angles C4'-P-C4' energy: -57.035
flat angles P-C4'-P energy: -48.354
tors. eta vs tors. theta energy: -66.172
Dist. restrs. and SS energy: 5.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -800.338784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.338784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.559906 (E_RNA)
where:
Base-Base interactions energy: -518.685
where: short stacking energy: -200.450
Base-Backbone interact. energy: -0.712
local terms energy: -288.163398
where:
bonds (distance) C4'-P energy: -62.689
bonds (distance) P-C4' energy: -61.824
flat angles C4'-P-C4' energy: -61.882
flat angles P-C4'-P energy: -43.251
tors. eta vs tors. theta energy: -58.517
Dist. restrs. and SS energy: 7.221 (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: 3
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1302.119864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.119864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.761159 (E_RNA)
where:
Base-Base interactions energy: -874.348
where: short stacking energy: -357.809
Base-Backbone interact. energy: -3.086
local terms energy: -427.327283
where:
bonds (distance) C4'-P energy: -76.678
bonds (distance) P-C4' energy: -84.462
flat angles C4'-P-C4' energy: -86.773
flat angles P-C4'-P energy: -59.841
tors. eta vs tors. theta energy: -119.574
Dist. restrs. and SS energy: 2.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -1285.024955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.024955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.255866 (E_RNA)
where:
Base-Base interactions energy: -852.359
where: short stacking energy: -390.678
Base-Backbone interact. energy: -1.607
local terms energy: -433.290121
where:
bonds (distance) C4'-P energy: -70.173
bonds (distance) P-C4' energy: -78.431
flat angles C4'-P-C4' energy: -92.335
flat angles P-C4'-P energy: -58.392
tors. eta vs tors. theta energy: -133.960
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: 3, replica: 7
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -1216.999889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.999889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.254296 (E_RNA)
where:
Base-Base interactions energy: -802.861
where: short stacking energy: -346.453
Base-Backbone interact. energy: -1.397
local terms energy: -413.995477
where:
bonds (distance) C4'-P energy: -78.011
bonds (distance) P-C4' energy: -75.338
flat angles C4'-P-C4' energy: -79.679
flat angles P-C4'-P energy: -56.226
tors. eta vs tors. theta energy: -124.741
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: 4, replica: 9
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -1178.433848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.433848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.102663 (E_RNA)
where:
Base-Base interactions energy: -797.321
where: short stacking energy: -303.135
Base-Backbone interact. energy: -0.374
local terms energy: -382.407017
where:
bonds (distance) C4'-P energy: -68.138
bonds (distance) P-C4' energy: -71.839
flat angles C4'-P-C4' energy: -72.387
flat angles P-C4'-P energy: -66.556
tors. eta vs tors. theta energy: -103.486
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -1135.337423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.337423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.202280 (E_RNA)
where:
Base-Base interactions energy: -767.903
where: short stacking energy: -310.154
Base-Backbone interact. energy: 1.658
local terms energy: -370.956748
where:
bonds (distance) C4'-P energy: -61.072
bonds (distance) P-C4' energy: -77.317
flat angles C4'-P-C4' energy: -81.166
flat angles P-C4'-P energy: -45.392
tors. eta vs tors. theta energy: -106.010
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -1011.494663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.494663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.353709 (E_RNA)
where:
Base-Base interactions energy: -661.343
where: short stacking energy: -278.736
Base-Backbone interact. energy: 0.240
local terms energy: -352.250634
where:
bonds (distance) C4'-P energy: -68.273
bonds (distance) P-C4' energy: -73.198
flat angles C4'-P-C4' energy: -72.057
flat angles P-C4'-P energy: -43.356
tors. eta vs tors. theta energy: -95.366
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -1028.209428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.209428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.485620 (E_RNA)
where:
Base-Base interactions energy: -681.762
where: short stacking energy: -262.490
Base-Backbone interact. energy: -0.420
local terms energy: -347.303091
where:
bonds (distance) C4'-P energy: -52.317
bonds (distance) P-C4' energy: -71.264
flat angles C4'-P-C4' energy: -86.876
flat angles P-C4'-P energy: -51.705
tors. eta vs tors. theta energy: -85.141
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: 8, replica: 1
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -863.577201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.577201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.543083 (E_RNA)
where:
Base-Base interactions energy: -560.912
where: short stacking energy: -231.186
Base-Backbone interact. energy: 4.311
local terms energy: -311.942521
where:
bonds (distance) C4'-P energy: -63.125
bonds (distance) P-C4' energy: -67.888
flat angles C4'-P-C4' energy: -70.715
flat angles P-C4'-P energy: -40.449
tors. eta vs tors. theta energy: -69.766
Dist. restrs. and SS energy: 4.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -860.248628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.248628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.227416 (E_RNA)
where:
Base-Base interactions energy: -562.303
where: short stacking energy: -228.653
Base-Backbone interact. energy: -0.043
local terms energy: -308.881276
where:
bonds (distance) C4'-P energy: -69.946
bonds (distance) P-C4' energy: -50.032
flat angles C4'-P-C4' energy: -74.653
flat angles P-C4'-P energy: -41.386
tors. eta vs tors. theta energy: -72.865
Dist. restrs. and SS energy: 10.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -827.524753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.524753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.939694 (E_RNA)
where:
Base-Base interactions energy: -547.478
where: short stacking energy: -206.180
Base-Backbone interact. energy: -0.473
local terms energy: -287.989131
where:
bonds (distance) C4'-P energy: -60.413
bonds (distance) P-C4' energy: -71.300
flat angles C4'-P-C4' energy: -50.539
flat angles P-C4'-P energy: -48.751
tors. eta vs tors. theta energy: -56.986
Dist. restrs. and SS energy: 8.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -1302.271255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.271255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.791477 (E_RNA)
where:
Base-Base interactions energy: -871.316
where: short stacking energy: -371.225
Base-Backbone interact. energy: 1.204
local terms energy: -432.679098
where:
bonds (distance) C4'-P energy: -81.676
bonds (distance) P-C4' energy: -76.959
flat angles C4'-P-C4' energy: -94.960
flat angles P-C4'-P energy: -58.490
tors. eta vs tors. theta energy: -120.594
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -1255.925354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.925354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.598959 (E_RNA)
where:
Base-Base interactions energy: -836.832
where: short stacking energy: -362.601
Base-Backbone interact. energy: -0.684
local terms energy: -422.083095
where:
bonds (distance) C4'-P energy: -72.278
bonds (distance) P-C4' energy: -72.862
flat angles C4'-P-C4' energy: -87.776
flat angles P-C4'-P energy: -61.753
tors. eta vs tors. theta energy: -127.414
Dist. restrs. and SS energy: 3.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -1212.868630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.868630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.091924 (E_RNA)
where:
Base-Base interactions energy: -798.171
where: short stacking energy: -355.492
Base-Backbone interact. energy: -1.354
local terms energy: -414.567196
where:
bonds (distance) C4'-P energy: -69.166
bonds (distance) P-C4' energy: -76.485
flat angles C4'-P-C4' energy: -81.206
flat angles P-C4'-P energy: -59.931
tors. eta vs tors. theta energy: -127.779
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: 4, replica: 9
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -1158.940865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.940865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.736427 (E_RNA)
where:
Base-Base interactions energy: -800.696
where: short stacking energy: -320.729
Base-Backbone interact. energy: -2.439
local terms energy: -357.602058
where:
bonds (distance) C4'-P energy: -69.022
bonds (distance) P-C4' energy: -64.025
flat angles C4'-P-C4' energy: -72.171
flat angles P-C4'-P energy: -52.565
tors. eta vs tors. theta energy: -99.819
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -1103.874673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.874673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.782717 (E_RNA)
where:
Base-Base interactions energy: -722.249
where: short stacking energy: -294.779
Base-Backbone interact. energy: -1.373
local terms energy: -381.160937
where:
bonds (distance) C4'-P energy: -68.022
bonds (distance) P-C4' energy: -65.913
flat angles C4'-P-C4' energy: -83.547
flat angles P-C4'-P energy: -58.263
tors. eta vs tors. theta energy: -105.416
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: 6, replica: 5
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -990.560953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.560953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.157639 (E_RNA)
where:
Base-Base interactions energy: -659.273
where: short stacking energy: -268.365
Base-Backbone interact. energy: -1.284
local terms energy: -331.599949
where:
bonds (distance) C4'-P energy: -71.592
bonds (distance) P-C4' energy: -63.575
flat angles C4'-P-C4' energy: -70.281
flat angles P-C4'-P energy: -46.411
tors. eta vs tors. theta energy: -79.742
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: 7, replica: 10
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -977.035391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.035391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.464692 (E_RNA)
where:
Base-Base interactions energy: -628.237
where: short stacking energy: -273.049
Base-Backbone interact. energy: 1.848
local terms energy: -352.076176
where:
bonds (distance) C4'-P energy: -54.960
bonds (distance) P-C4' energy: -67.905
flat angles C4'-P-C4' energy: -81.112
flat angles P-C4'-P energy: -56.671
tors. eta vs tors. theta energy: -91.428
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: 8, replica: 6
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -884.782052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.782052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.353457 (E_RNA)
where:
Base-Base interactions energy: -582.759
where: short stacking energy: -228.239
Base-Backbone interact. energy: -1.465
local terms energy: -308.129953
where:
bonds (distance) C4'-P energy: -68.004
bonds (distance) P-C4' energy: -59.222
flat angles C4'-P-C4' energy: -78.521
flat angles P-C4'-P energy: -34.079
tors. eta vs tors. theta energy: -68.304
Dist. restrs. and SS energy: 7.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -879.206984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.206984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.814515 (E_RNA)
where:
Base-Base interactions energy: -574.094
where: short stacking energy: -215.761
Base-Backbone interact. energy: -0.059
local terms energy: -307.661282
where:
bonds (distance) C4'-P energy: -68.484
bonds (distance) P-C4' energy: -68.021
flat angles C4'-P-C4' energy: -72.686
flat angles P-C4'-P energy: -39.632
tors. eta vs tors. theta energy: -58.838
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -783.476118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.476118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.678730 (E_RNA)
where:
Base-Base interactions energy: -508.251
where: short stacking energy: -187.581
Base-Backbone interact. energy: -0.792
local terms energy: -280.635861
where:
bonds (distance) C4'-P energy: -60.037
bonds (distance) P-C4' energy: -63.395
flat angles C4'-P-C4' energy: -70.721
flat angles P-C4'-P energy: -35.455
tors. eta vs tors. theta energy: -51.029
Dist. restrs. and SS energy: 6.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1323.488620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.488620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.781319 (E_RNA)
where:
Base-Base interactions energy: -884.830
where: short stacking energy: -372.393
Base-Backbone interact. energy: 0.656
local terms energy: -440.607023
where:
bonds (distance) C4'-P energy: -77.363
bonds (distance) P-C4' energy: -86.596
flat angles C4'-P-C4' energy: -94.152
flat angles P-C4'-P energy: -67.646
tors. eta vs tors. theta energy: -114.851
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: 2, replica: 2
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -1257.430964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.430964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.075821 (E_RNA)
where:
Base-Base interactions energy: -835.172
where: short stacking energy: -341.480
Base-Backbone interact. energy: -0.778
local terms energy: -424.126573
where:
bonds (distance) C4'-P energy: -83.286
bonds (distance) P-C4' energy: -79.471
flat angles C4'-P-C4' energy: -84.454
flat angles P-C4'-P energy: -58.654
tors. eta vs tors. theta energy: -118.263
Dist. restrs. and SS energy: 2.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -1230.100400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.100400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.980417 (E_RNA)
where:
Base-Base interactions energy: -806.525
where: short stacking energy: -354.670
Base-Backbone interact. energy: -1.367
local terms energy: -423.088315
where:
bonds (distance) C4'-P energy: -66.517
bonds (distance) P-C4' energy: -69.905
flat angles C4'-P-C4' energy: -94.513
flat angles P-C4'-P energy: -60.963
tors. eta vs tors. theta energy: -131.191
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -1207.830343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.830343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.814683 (E_RNA)
where:
Base-Base interactions energy: -814.435
where: short stacking energy: -345.353
Base-Backbone interact. energy: -2.036
local terms energy: -392.343496
where:
bonds (distance) C4'-P energy: -64.537
bonds (distance) P-C4' energy: -69.247
flat angles C4'-P-C4' energy: -81.568
flat angles P-C4'-P energy: -59.523
tors. eta vs tors. theta energy: -117.469
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: 5, replica: 8
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -1070.901092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.901092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.420277 (E_RNA)
where:
Base-Base interactions energy: -693.829
where: short stacking energy: -296.433
Base-Backbone interact. energy: -1.375
local terms energy: -376.216533
where:
bonds (distance) C4'-P energy: -75.611
bonds (distance) P-C4' energy: -82.267
flat angles C4'-P-C4' energy: -70.436
flat angles P-C4'-P energy: -50.876
tors. eta vs tors. theta energy: -97.026
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: 5
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -962.649965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.649965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.111737 (E_RNA)
where:
Base-Base interactions energy: -625.997
where: short stacking energy: -255.428
Base-Backbone interact. energy: -0.886
local terms energy: -340.228290
where:
bonds (distance) C4'-P energy: -58.019
bonds (distance) P-C4' energy: -70.931
flat angles C4'-P-C4' energy: -73.060
flat angles P-C4'-P energy: -48.791
tors. eta vs tors. theta energy: -89.427
Dist. restrs. and SS energy: 4.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -976.685436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.685436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.317255 (E_RNA)
where:
Base-Base interactions energy: -650.104
where: short stacking energy: -256.662
Base-Backbone interact. energy: -0.478
local terms energy: -326.735368
where:
bonds (distance) C4'-P energy: -58.826
bonds (distance) P-C4' energy: -64.155
flat angles C4'-P-C4' energy: -74.904
flat angles P-C4'-P energy: -46.574
tors. eta vs tors. theta energy: -82.276
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: 8, replica: 6
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -881.723770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.723770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.513990 (E_RNA)
where:
Base-Base interactions energy: -567.921
where: short stacking energy: -226.938
Base-Backbone interact. energy: 2.155
local terms energy: -322.747678
where:
bonds (distance) C4'-P energy: -70.581
bonds (distance) P-C4' energy: -66.840
flat angles C4'-P-C4' energy: -66.512
flat angles P-C4'-P energy: -44.131
tors. eta vs tors. theta energy: -74.683
Dist. restrs. and SS energy: 6.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -907.196338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.196338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.953240 (E_RNA)
where:
Base-Base interactions energy: -604.289
where: short stacking energy: -235.331
Base-Backbone interact. energy: 1.902
local terms energy: -308.565777
where:
bonds (distance) C4'-P energy: -70.649
bonds (distance) P-C4' energy: -56.457
flat angles C4'-P-C4' energy: -65.578
flat angles P-C4'-P energy: -48.530
tors. eta vs tors. theta energy: -67.352
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -819.815274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.815274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.189675 (E_RNA)
where:
Base-Base interactions energy: -530.553
where: short stacking energy: -213.856
Base-Backbone interact. energy: -1.810
local terms energy: -297.826345
where:
bonds (distance) C4'-P energy: -70.355
bonds (distance) P-C4' energy: -65.899
flat angles C4'-P-C4' energy: -58.099
flat angles P-C4'-P energy: -41.025
tors. eta vs tors. theta energy: -62.449
Dist. restrs. and SS energy: 10.374 (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: 3
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1308.630655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.630655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.233516 (E_RNA)
where:
Base-Base interactions energy: -881.196
where: short stacking energy: -359.788
Base-Backbone interact. energy: -3.014
local terms energy: -427.023448
where:
bonds (distance) C4'-P energy: -74.382
bonds (distance) P-C4' energy: -90.144
flat angles C4'-P-C4' energy: -89.056
flat angles P-C4'-P energy: -53.393
tors. eta vs tors. theta energy: -120.049
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -1245.905382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.905382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.016212 (E_RNA)
where:
Base-Base interactions energy: -823.776
where: short stacking energy: -338.714
Base-Backbone interact. energy: -0.591
local terms energy: -424.648600
where:
bonds (distance) C4'-P energy: -73.452
bonds (distance) P-C4' energy: -79.982
flat angles C4'-P-C4' energy: -86.598
flat angles P-C4'-P energy: -62.082
tors. eta vs tors. theta energy: -122.535
Dist. restrs. and SS energy: 3.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -1221.407989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.407989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.388332 (E_RNA)
where:
Base-Base interactions energy: -803.717
where: short stacking energy: -332.877
Base-Backbone interact. energy: -0.758
local terms energy: -417.914019
where:
bonds (distance) C4'-P energy: -72.567
bonds (distance) P-C4' energy: -74.570
flat angles C4'-P-C4' energy: -85.082
flat angles P-C4'-P energy: -60.905
tors. eta vs tors. theta energy: -124.790
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -1144.180120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.180120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.646064 (E_RNA)
where:
Base-Base interactions energy: -776.977
where: short stacking energy: -307.190
Base-Backbone interact. energy: 0.693
local terms energy: -370.361917
where:
bonds (distance) C4'-P energy: -70.320
bonds (distance) P-C4' energy: -77.125
flat angles C4'-P-C4' energy: -68.417
flat angles P-C4'-P energy: -54.136
tors. eta vs tors. theta energy: -100.364
Dist. restrs. and SS energy: 2.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -1083.778120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.778120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.470067 (E_RNA)
where:
Base-Base interactions energy: -709.740
where: short stacking energy: -302.147
Base-Backbone interact. energy: -0.519
local terms energy: -374.211759
where:
bonds (distance) C4'-P energy: -66.544
bonds (distance) P-C4' energy: -66.688
flat angles C4'-P-C4' energy: -84.433
flat angles P-C4'-P energy: -61.332
tors. eta vs tors. theta energy: -95.215
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: 10
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -1042.684899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.684899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.504072 (E_RNA)
where:
Base-Base interactions energy: -679.341
where: short stacking energy: -291.845
Base-Backbone interact. energy: -0.707
local terms energy: -363.456321
where:
bonds (distance) C4'-P energy: -67.749
bonds (distance) P-C4' energy: -74.380
flat angles C4'-P-C4' energy: -65.555
flat angles P-C4'-P energy: -63.171
tors. eta vs tors. theta energy: -92.602
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: 7, replica: 5
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -936.070802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.070802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.830388 (E_RNA)
where:
Base-Base interactions energy: -593.626
where: short stacking energy: -241.052
Base-Backbone interact. energy: -1.058
local terms energy: -343.146338
where:
bonds (distance) C4'-P energy: -60.055
bonds (distance) P-C4' energy: -66.294
flat angles C4'-P-C4' energy: -72.458
flat angles P-C4'-P energy: -60.832
tors. eta vs tors. theta energy: -83.508
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -926.761694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.761694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.348521 (E_RNA)
where:
Base-Base interactions energy: -616.000
where: short stacking energy: -249.910
Base-Backbone interact. energy: 0.077
local terms energy: -318.425671
where:
bonds (distance) C4'-P energy: -62.918
bonds (distance) P-C4' energy: -60.097
flat angles C4'-P-C4' energy: -74.821
flat angles P-C4'-P energy: -47.147
tors. eta vs tors. theta energy: -73.443
Dist. restrs. and SS energy: 7.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -914.633778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.633778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.471985 (E_RNA)
where:
Base-Base interactions energy: -584.084
where: short stacking energy: -228.779
Base-Backbone interact. energy: 2.515
local terms energy: -335.902491
where:
bonds (distance) C4'-P energy: -71.601
bonds (distance) P-C4' energy: -73.814
flat angles C4'-P-C4' energy: -76.198
flat angles P-C4'-P energy: -37.950
tors. eta vs tors. theta energy: -76.339
Dist. restrs. and SS energy: 2.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -803.288894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.288894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.050149 (E_RNA)
where:
Base-Base interactions energy: -515.684
where: short stacking energy: -209.569
Base-Backbone interact. energy: 1.118
local terms energy: -295.484689
where:
bonds (distance) C4'-P energy: -71.248
bonds (distance) P-C4' energy: -61.735
flat angles C4'-P-C4' energy: -52.669
flat angles P-C4'-P energy: -58.206
tors. eta vs tors. theta energy: -51.627
Dist. restrs. and SS energy: 6.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1282.202092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.202092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.949394 (E_RNA)
where:
Base-Base interactions energy: -851.624
where: short stacking energy: -350.312
Base-Backbone interact. energy: -1.468
local terms energy: -431.857306
where:
bonds (distance) C4'-P energy: -80.662
bonds (distance) P-C4' energy: -84.964
flat angles C4'-P-C4' energy: -81.848
flat angles P-C4'-P energy: -68.738
tors. eta vs tors. theta energy: -115.645
Dist. restrs. and SS energy: 2.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -1233.519870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.519870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.088525 (E_RNA)
where:
Base-Base interactions energy: -820.568
where: short stacking energy: -335.260
Base-Backbone interact. energy: -0.237
local terms energy: -416.283908
where:
bonds (distance) C4'-P energy: -67.490
bonds (distance) P-C4' energy: -80.578
flat angles C4'-P-C4' energy: -88.273
flat angles P-C4'-P energy: -58.122
tors. eta vs tors. theta energy: -121.821
Dist. restrs. and SS energy: 3.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -1205.982080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.982080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.502867 (E_RNA)
where:
Base-Base interactions energy: -801.333
where: short stacking energy: -364.224
Base-Backbone interact. energy: 2.708
local terms energy: -408.877878
where:
bonds (distance) C4'-P energy: -80.743
bonds (distance) P-C4' energy: -73.390
flat angles C4'-P-C4' energy: -80.956
flat angles P-C4'-P energy: -54.069
tors. eta vs tors. theta energy: -119.720
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -1137.962041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.962041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.377601 (E_RNA)
where:
Base-Base interactions energy: -756.582
where: short stacking energy: -302.528
Base-Backbone interact. energy: -1.765
local terms energy: -382.030909
where:
bonds (distance) C4'-P energy: -68.572
bonds (distance) P-C4' energy: -71.533
flat angles C4'-P-C4' energy: -82.151
flat angles P-C4'-P energy: -52.203
tors. eta vs tors. theta energy: -107.572
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -1089.499208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.499208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.244607 (E_RNA)
where:
Base-Base interactions energy: -710.961
where: short stacking energy: -309.384
Base-Backbone interact. energy: -0.193
local terms energy: -380.090760
where:
bonds (distance) C4'-P energy: -72.146
bonds (distance) P-C4' energy: -76.313
flat angles C4'-P-C4' energy: -87.389
flat angles P-C4'-P energy: -49.475
tors. eta vs tors. theta energy: -94.767
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: 6, replica: 10
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -995.019949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.019949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.615813 (E_RNA)
where:
Base-Base interactions energy: -652.403
where: short stacking energy: -264.083
Base-Backbone interact. energy: -2.546
local terms energy: -341.666588
where:
bonds (distance) C4'-P energy: -71.541
bonds (distance) P-C4' energy: -66.609
flat angles C4'-P-C4' energy: -64.166
flat angles P-C4'-P energy: -50.352
tors. eta vs tors. theta energy: -88.997
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: 7, replica: 5
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -963.105353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.105353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.649955 (E_RNA)
where:
Base-Base interactions energy: -635.741
where: short stacking energy: -267.321
Base-Backbone interact. energy: -2.307
local terms energy: -327.602166
where:
bonds (distance) C4'-P energy: -63.215
bonds (distance) P-C4' energy: -69.993
flat angles C4'-P-C4' energy: -64.726
flat angles P-C4'-P energy: -42.463
tors. eta vs tors. theta energy: -87.205
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -894.108851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.108851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.332263 (E_RNA)
where:
Base-Base interactions energy: -583.573
where: short stacking energy: -229.540
Base-Backbone interact. energy: 2.780
local terms energy: -317.539219
where:
bonds (distance) C4'-P energy: -75.065
bonds (distance) P-C4' energy: -69.492
flat angles C4'-P-C4' energy: -68.892
flat angles P-C4'-P energy: -30.512
tors. eta vs tors. theta energy: -73.579
Dist. restrs. and SS energy: 4.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -858.502893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.502893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.342651 (E_RNA)
where:
Base-Base interactions energy: -564.267
where: short stacking energy: -217.351
Base-Backbone interact. energy: 5.965
local terms energy: -310.040194
where:
bonds (distance) C4'-P energy: -61.685
bonds (distance) P-C4' energy: -55.446
flat angles C4'-P-C4' energy: -85.784
flat angles P-C4'-P energy: -46.278
tors. eta vs tors. theta energy: -60.847
Dist. restrs. and SS energy: 9.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -884.395071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.395071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.504592 (E_RNA)
where:
Base-Base interactions energy: -569.323
where: short stacking energy: -206.293
Base-Backbone interact. energy: -0.508
local terms energy: -320.674436
where:
bonds (distance) C4'-P energy: -65.007
bonds (distance) P-C4' energy: -68.486
flat angles C4'-P-C4' energy: -69.729
flat angles P-C4'-P energy: -47.488
tors. eta vs tors. theta energy: -69.964
Dist. restrs. and SS energy: 6.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1294.673194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.673194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.392529 (E_RNA)
where:
Base-Base interactions energy: -878.707
where: short stacking energy: -362.458
Base-Backbone interact. energy: -1.230
local terms energy: -417.455944
where:
bonds (distance) C4'-P energy: -70.612
bonds (distance) P-C4' energy: -79.602
flat angles C4'-P-C4' energy: -96.907
flat angles P-C4'-P energy: -49.136
tors. eta vs tors. theta energy: -121.198
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: 2, replica: 2
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -1250.163637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.163637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.110167 (E_RNA)
where:
Base-Base interactions energy: -838.498
where: short stacking energy: -349.384
Base-Backbone interact. energy: -1.636
local terms energy: -413.975713
where:
bonds (distance) C4'-P energy: -78.266
bonds (distance) P-C4' energy: -76.665
flat angles C4'-P-C4' energy: -86.931
flat angles P-C4'-P energy: -56.981
tors. eta vs tors. theta energy: -115.134
Dist. restrs. and SS energy: 3.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -1208.337419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.337419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.394554 (E_RNA)
where:
Base-Base interactions energy: -802.894
where: short stacking energy: -325.810
Base-Backbone interact. energy: 0.226
local terms energy: -406.727199
where:
bonds (distance) C4'-P energy: -82.441
bonds (distance) P-C4' energy: -73.256
flat angles C4'-P-C4' energy: -83.956
flat angles P-C4'-P energy: -57.450
tors. eta vs tors. theta energy: -109.624
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: 4, replica: 9
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -1172.851324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.851324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.731098 (E_RNA)
where:
Base-Base interactions energy: -775.312
where: short stacking energy: -299.018
Base-Backbone interact. energy: -2.599
local terms energy: -396.819407
where:
bonds (distance) C4'-P energy: -65.958
bonds (distance) P-C4' energy: -73.556
flat angles C4'-P-C4' energy: -84.731
flat angles P-C4'-P energy: -58.440
tors. eta vs tors. theta energy: -114.133
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -1106.034434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.034434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.023878 (E_RNA)
where:
Base-Base interactions energy: -725.927
where: short stacking energy: -299.380
Base-Backbone interact. energy: -1.296
local terms energy: -380.800504
where:
bonds (distance) C4'-P energy: -77.695
bonds (distance) P-C4' energy: -64.155
flat angles C4'-P-C4' energy: -76.643
flat angles P-C4'-P energy: -57.578
tors. eta vs tors. theta energy: -104.729
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -1032.217955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.217955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.512516 (E_RNA)
where:
Base-Base interactions energy: -678.948
where: short stacking energy: -286.780
Base-Backbone interact. energy: -0.609
local terms energy: -354.955215
where:
bonds (distance) C4'-P energy: -68.198
bonds (distance) P-C4' energy: -60.334
flat angles C4'-P-C4' energy: -84.863
flat angles P-C4'-P energy: -45.178
tors. eta vs tors. theta energy: -96.383
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -917.986357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.986357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.990722 (E_RNA)
where:
Base-Base interactions energy: -624.807
where: short stacking energy: -261.656
Base-Backbone interact. energy: 0.595
local terms energy: -295.778662
where:
bonds (distance) C4'-P energy: -51.218
bonds (distance) P-C4' energy: -65.597
flat angles C4'-P-C4' energy: -69.564
flat angles P-C4'-P energy: -40.290
tors. eta vs tors. theta energy: -69.110
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -880.421478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.421478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.653400 (E_RNA)
where:
Base-Base interactions energy: -562.430
where: short stacking energy: -238.253
Base-Backbone interact. energy: -0.094
local terms energy: -327.129118
where:
bonds (distance) C4'-P energy: -62.405
bonds (distance) P-C4' energy: -59.801
flat angles C4'-P-C4' energy: -81.572
flat angles P-C4'-P energy: -46.866
tors. eta vs tors. theta energy: -76.485
Dist. restrs. and SS energy: 9.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -892.220844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.220844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.132746 (E_RNA)
where:
Base-Base interactions energy: -578.870
where: short stacking energy: -242.984
Base-Backbone interact. energy: -1.769
local terms energy: -318.493221
where:
bonds (distance) C4'-P energy: -75.616
bonds (distance) P-C4' energy: -57.586
flat angles C4'-P-C4' energy: -70.333
flat angles P-C4'-P energy: -50.946
tors. eta vs tors. theta energy: -64.013
Dist. restrs. and SS energy: 6.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -838.952687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.952687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.324341 (E_RNA)
where:
Base-Base interactions energy: -533.333
where: short stacking energy: -211.386
Base-Backbone interact. energy: 2.697
local terms energy: -315.688935
where:
bonds (distance) C4'-P energy: -60.294
bonds (distance) P-C4' energy: -70.874
flat angles C4'-P-C4' energy: -66.530
flat angles P-C4'-P energy: -50.793
tors. eta vs tors. theta energy: -67.197
Dist. restrs. and SS energy: 7.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1300.328204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.328204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.015431 (E_RNA)
where:
Base-Base interactions energy: -902.808
where: short stacking energy: -350.701
Base-Backbone interact. energy: -0.599
local terms energy: -401.608415
where:
bonds (distance) C4'-P energy: -72.650
bonds (distance) P-C4' energy: -72.902
flat angles C4'-P-C4' energy: -87.255
flat angles P-C4'-P energy: -53.561
tors. eta vs tors. theta energy: -115.240
Dist. restrs. and SS energy: 4.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -1249.052185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.052185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.207928 (E_RNA)
where:
Base-Base interactions energy: -841.260
where: short stacking energy: -342.558
Base-Backbone interact. energy: -0.146
local terms energy: -408.802631
where:
bonds (distance) C4'-P energy: -70.985
bonds (distance) P-C4' energy: -64.522
flat angles C4'-P-C4' energy: -90.857
flat angles P-C4'-P energy: -64.705
tors. eta vs tors. theta energy: -117.733
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: 3, replica: 7
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -1219.817341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.817341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.708379 (E_RNA)
where:
Base-Base interactions energy: -818.805
where: short stacking energy: -336.190
Base-Backbone interact. energy: -0.853
local terms energy: -402.050687
where:
bonds (distance) C4'-P energy: -74.279
bonds (distance) P-C4' energy: -75.347
flat angles C4'-P-C4' energy: -77.562
flat angles P-C4'-P energy: -67.407
tors. eta vs tors. theta energy: -107.456
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -1195.527738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.527738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.036457 (E_RNA)
where:
Base-Base interactions energy: -808.961
where: short stacking energy: -345.174
Base-Backbone interact. energy: -2.992
local terms energy: -386.084168
where:
bonds (distance) C4'-P energy: -58.584
bonds (distance) P-C4' energy: -72.253
flat angles C4'-P-C4' energy: -82.788
flat angles P-C4'-P energy: -58.066
tors. eta vs tors. theta energy: -114.393
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -1113.328012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.328012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.719532 (E_RNA)
where:
Base-Base interactions energy: -721.641
where: short stacking energy: -281.337
Base-Backbone interact. energy: -0.968
local terms energy: -392.110619
where:
bonds (distance) C4'-P energy: -73.355
bonds (distance) P-C4' energy: -83.705
flat angles C4'-P-C4' energy: -74.576
flat angles P-C4'-P energy: -53.750
tors. eta vs tors. theta energy: -106.724
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -1052.021709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.021709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.130279 (E_RNA)
where:
Base-Base interactions energy: -682.179
where: short stacking energy: -276.084
Base-Backbone interact. energy: -1.522
local terms energy: -369.428748
where:
bonds (distance) C4'-P energy: -70.207
bonds (distance) P-C4' energy: -70.984
flat angles C4'-P-C4' energy: -76.395
flat angles P-C4'-P energy: -57.215
tors. eta vs tors. theta energy: -94.628
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: 7, replica: 5
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -930.417044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.417044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.136140 (E_RNA)
where:
Base-Base interactions energy: -590.202
where: short stacking energy: -231.536
Base-Backbone interact. energy: -0.807
local terms energy: -341.127029
where:
bonds (distance) C4'-P energy: -62.170
bonds (distance) P-C4' energy: -70.101
flat angles C4'-P-C4' energy: -80.592
flat angles P-C4'-P energy: -47.999
tors. eta vs tors. theta energy: -80.265
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: 482
Temperature: 1.250000
Total energy: -933.446002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.446002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.954027 (E_RNA)
where:
Base-Base interactions energy: -619.515
where: short stacking energy: -246.917
Base-Backbone interact. energy: -0.349
local terms energy: -322.090304
where:
bonds (distance) C4'-P energy: -71.783
bonds (distance) P-C4' energy: -57.564
flat angles C4'-P-C4' energy: -69.046
flat angles P-C4'-P energy: -48.860
tors. eta vs tors. theta energy: -74.838
Dist. restrs. and SS energy: 8.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -840.883662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.883662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.041264 (E_RNA)
where:
Base-Base interactions energy: -537.470
where: short stacking energy: -213.358
Base-Backbone interact. energy: -1.440
local terms energy: -308.131025
where:
bonds (distance) C4'-P energy: -62.832
bonds (distance) P-C4' energy: -63.674
flat angles C4'-P-C4' energy: -75.668
flat angles P-C4'-P energy: -37.527
tors. eta vs tors. theta energy: -68.430
Dist. restrs. and SS energy: 6.158 (S_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: -781.869912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.869912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.209329 (E_RNA)
where:
Base-Base interactions energy: -498.848
where: short stacking energy: -207.770
Base-Backbone interact. energy: -2.090
local terms energy: -291.271741
where:
bonds (distance) C4'-P energy: -55.089
bonds (distance) P-C4' energy: -67.140
flat angles C4'-P-C4' energy: -75.654
flat angles P-C4'-P energy: -42.429
tors. eta vs tors. theta energy: -50.961
Dist. restrs. and SS energy: 10.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1285.383698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.383698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.254600 (E_RNA)
where:
Base-Base interactions energy: -852.450
where: short stacking energy: -366.977
Base-Backbone interact. energy: -1.282
local terms energy: -434.522039
where:
bonds (distance) C4'-P energy: -82.565
bonds (distance) P-C4' energy: -86.230
flat angles C4'-P-C4' energy: -92.598
flat angles P-C4'-P energy: -55.603
tors. eta vs tors. theta energy: -117.525
Dist. restrs. and SS energy: 2.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -1248.539784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.539784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.403070 (E_RNA)
where:
Base-Base interactions energy: -817.832
where: short stacking energy: -335.609
Base-Backbone interact. energy: -1.035
local terms energy: -430.536561
where:
bonds (distance) C4'-P energy: -74.150
bonds (distance) P-C4' energy: -77.588
flat angles C4'-P-C4' energy: -91.407
flat angles P-C4'-P energy: -68.732
tors. eta vs tors. theta energy: -118.658
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -1239.226897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.226897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.840318 (E_RNA)
where:
Base-Base interactions energy: -823.066
where: short stacking energy: -337.192
Base-Backbone interact. energy: -1.412
local terms energy: -416.362324
where:
bonds (distance) C4'-P energy: -70.930
bonds (distance) P-C4' energy: -80.368
flat angles C4'-P-C4' energy: -90.280
flat angles P-C4'-P energy: -57.903
tors. eta vs tors. theta energy: -116.881
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: 4, replica: 9
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -1142.209097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.209097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.424685 (E_RNA)
where:
Base-Base interactions energy: -758.934
where: short stacking energy: -314.633
Base-Backbone interact. energy: -2.193
local terms energy: -385.298020
where:
bonds (distance) C4'-P energy: -77.857
bonds (distance) P-C4' energy: -79.823
flat angles C4'-P-C4' energy: -77.448
flat angles P-C4'-P energy: -51.098
tors. eta vs tors. theta energy: -99.073
Dist. restrs. and SS energy: 4.216 (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: 8
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -1133.161695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.161695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.355249 (E_RNA)
where:
Base-Base interactions energy: -747.672
where: short stacking energy: -290.908
Base-Backbone interact. energy: 0.098
local terms energy: -386.780776
where:
bonds (distance) C4'-P energy: -66.546
bonds (distance) P-C4' energy: -78.503
flat angles C4'-P-C4' energy: -81.330
flat angles P-C4'-P energy: -60.307
tors. eta vs tors. theta energy: -100.094
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -1044.962136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.962136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.483189 (E_RNA)
where:
Base-Base interactions energy: -695.537
where: short stacking energy: -288.949
Base-Backbone interact. energy: -2.662
local terms energy: -349.284194
where:
bonds (distance) C4'-P energy: -67.754
bonds (distance) P-C4' energy: -67.658
flat angles C4'-P-C4' energy: -76.123
flat angles P-C4'-P energy: -52.396
tors. eta vs tors. theta energy: -85.354
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -960.618554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.618554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.431303 (E_RNA)
where:
Base-Base interactions energy: -610.199
where: short stacking energy: -251.778
Base-Backbone interact. energy: -0.047
local terms energy: -355.185457
where:
bonds (distance) C4'-P energy: -64.361
bonds (distance) P-C4' energy: -79.427
flat angles C4'-P-C4' energy: -83.339
flat angles P-C4'-P energy: -46.768
tors. eta vs tors. theta energy: -81.290
Dist. restrs. and SS energy: 4.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -935.214739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.214739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.651332 (E_RNA)
where:
Base-Base interactions energy: -616.876
where: short stacking energy: -255.145
Base-Backbone interact. energy: 1.135
local terms energy: -326.910213
where:
bonds (distance) C4'-P energy: -52.258
bonds (distance) P-C4' energy: -65.888
flat angles C4'-P-C4' energy: -77.089
flat angles P-C4'-P energy: -45.527
tors. eta vs tors. theta energy: -86.147
Dist. restrs. and SS energy: 7.437 (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: 1
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -864.556701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.556701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.629590 (E_RNA)
where:
Base-Base interactions energy: -581.139
where: short stacking energy: -223.286
Base-Backbone interact. energy: 2.217
local terms energy: -289.707538
where:
bonds (distance) C4'-P energy: -70.280
bonds (distance) P-C4' energy: -56.534
flat angles C4'-P-C4' energy: -68.730
flat angles P-C4'-P energy: -32.685
tors. eta vs tors. theta energy: -61.479
Dist. restrs. and SS energy: 4.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -810.787189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.787189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.616885 (E_RNA)
where:
Base-Base interactions energy: -529.675
where: short stacking energy: -221.140
Base-Backbone interact. energy: -2.163
local terms energy: -284.779173
where:
bonds (distance) C4'-P energy: -52.956
bonds (distance) P-C4' energy: -68.421
flat angles C4'-P-C4' energy: -58.722
flat angles P-C4'-P energy: -42.816
tors. eta vs tors. theta energy: -61.865
Dist. restrs. and SS energy: 5.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1300.841802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.841802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.215662 (E_RNA)
where:
Base-Base interactions energy: -877.818
where: short stacking energy: -353.019
Base-Backbone interact. energy: -2.786
local terms energy: -423.611512
where:
bonds (distance) C4'-P energy: -72.252
bonds (distance) P-C4' energy: -79.679
flat angles C4'-P-C4' energy: -83.326
flat angles P-C4'-P energy: -64.396
tors. eta vs tors. theta energy: -123.958
Dist. restrs. and SS energy: 3.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -1223.639493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.639493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.959784 (E_RNA)
where:
Base-Base interactions energy: -813.501
where: short stacking energy: -333.728
Base-Backbone interact. energy: 2.747
local terms energy: -417.205424
where:
bonds (distance) C4'-P energy: -70.658
bonds (distance) P-C4' energy: -73.105
flat angles C4'-P-C4' energy: -92.201
flat angles P-C4'-P energy: -65.216
tors. eta vs tors. theta energy: -116.025
Dist. restrs. and SS energy: 4.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -1181.885829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.885829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.972883 (E_RNA)
where:
Base-Base interactions energy: -814.652
where: short stacking energy: -330.890
Base-Backbone interact. energy: 1.037
local terms energy: -370.358259
where:
bonds (distance) C4'-P energy: -60.663
bonds (distance) P-C4' energy: -76.844
flat angles C4'-P-C4' energy: -81.260
flat angles P-C4'-P energy: -48.178
tors. eta vs tors. theta energy: -103.413
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -1173.732779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.732779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.091731 (E_RNA)
where:
Base-Base interactions energy: -768.262
where: short stacking energy: -319.776
Base-Backbone interact. energy: 2.104
local terms energy: -408.933889
where:
bonds (distance) C4'-P energy: -82.499
bonds (distance) P-C4' energy: -75.899
flat angles C4'-P-C4' energy: -86.542
flat angles P-C4'-P energy: -52.980
tors. eta vs tors. theta energy: -111.013
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -1123.118430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.118430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.888139 (E_RNA)
where:
Base-Base interactions energy: -749.882
where: short stacking energy: -314.262
Base-Backbone interact. energy: -1.040
local terms energy: -372.966366
where:
bonds (distance) C4'-P energy: -72.186
bonds (distance) P-C4' energy: -61.641
flat angles C4'-P-C4' energy: -85.850
flat angles P-C4'-P energy: -55.460
tors. eta vs tors. theta energy: -97.829
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -1012.178509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.178509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.758210 (E_RNA)
where:
Base-Base interactions energy: -648.113
where: short stacking energy: -272.728
Base-Backbone interact. energy: -1.529
local terms energy: -364.116591
where:
bonds (distance) C4'-P energy: -71.187
bonds (distance) P-C4' energy: -72.964
flat angles C4'-P-C4' energy: -77.012
flat angles P-C4'-P energy: -52.228
tors. eta vs tors. theta energy: -90.725
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -942.054458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.054458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.566471 (E_RNA)
where:
Base-Base interactions energy: -606.251
where: short stacking energy: -234.702
Base-Backbone interact. energy: 1.925
local terms energy: -344.240042
where:
bonds (distance) C4'-P energy: -70.694
bonds (distance) P-C4' energy: -75.144
flat angles C4'-P-C4' energy: -71.564
flat angles P-C4'-P energy: -47.881
tors. eta vs tors. theta energy: -78.956
Dist. restrs. and SS energy: 6.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -928.429727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.429727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.809021 (E_RNA)
where:
Base-Base interactions energy: -601.312
where: short stacking energy: -244.209
Base-Backbone interact. energy: 0.026
local terms energy: -332.523489
where:
bonds (distance) C4'-P energy: -57.607
bonds (distance) P-C4' energy: -62.737
flat angles C4'-P-C4' energy: -74.111
flat angles P-C4'-P energy: -43.694
tors. eta vs tors. theta energy: -94.374
Dist. restrs. and SS energy: 5.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -847.372520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.372520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.272984 (E_RNA)
where:
Base-Base interactions energy: -556.910
where: short stacking energy: -237.538
Base-Backbone interact. energy: -1.271
local terms energy: -299.092303
where:
bonds (distance) C4'-P energy: -66.913
bonds (distance) P-C4' energy: -49.879
flat angles C4'-P-C4' energy: -67.036
flat angles P-C4'-P energy: -45.193
tors. eta vs tors. theta energy: -70.071
Dist. restrs. and SS energy: 9.900 (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: 1
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -824.451633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.451633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.897206 (E_RNA)
where:
Base-Base interactions energy: -520.790
where: short stacking energy: -211.588
Base-Backbone interact. energy: 0.422
local terms energy: -310.529562
where:
bonds (distance) C4'-P energy: -60.754
bonds (distance) P-C4' energy: -65.139
flat angles C4'-P-C4' energy: -75.070
flat angles P-C4'-P energy: -41.348
tors. eta vs tors. theta energy: -68.218
Dist. restrs. and SS energy: 6.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1293.374691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.374691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.371398 (E_RNA)
where:
Base-Base interactions energy: -845.267
where: short stacking energy: -371.597
Base-Backbone interact. energy: -2.049
local terms energy: -450.055548
where:
bonds (distance) C4'-P energy: -89.050
bonds (distance) P-C4' energy: -86.532
flat angles C4'-P-C4' energy: -89.619
flat angles P-C4'-P energy: -56.038
tors. eta vs tors. theta energy: -128.816
Dist. restrs. and SS energy: 3.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -1235.920944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.920944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.658234 (E_RNA)
where:
Base-Base interactions energy: -821.668
where: short stacking energy: -353.905
Base-Backbone interact. energy: -0.704
local terms energy: -416.286598
where:
bonds (distance) C4'-P energy: -83.246
bonds (distance) P-C4' energy: -72.611
flat angles C4'-P-C4' energy: -86.307
flat angles P-C4'-P energy: -59.665
tors. eta vs tors. theta energy: -114.458
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -1196.933690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.933690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.144550 (E_RNA)
where:
Base-Base interactions energy: -787.413
where: short stacking energy: -334.769
Base-Backbone interact. energy: 0.214
local terms energy: -410.945150
where:
bonds (distance) C4'-P energy: -77.155
bonds (distance) P-C4' energy: -67.665
flat angles C4'-P-C4' energy: -91.018
flat angles P-C4'-P energy: -60.305
tors. eta vs tors. theta energy: -114.802
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: 4, replica: 9
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -1163.109516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.109516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.928748 (E_RNA)
where:
Base-Base interactions energy: -781.651
where: short stacking energy: -308.333
Base-Backbone interact. energy: -1.020
local terms energy: -381.257639
where:
bonds (distance) C4'-P energy: -69.909
bonds (distance) P-C4' energy: -79.455
flat angles C4'-P-C4' energy: -76.992
flat angles P-C4'-P energy: -50.699
tors. eta vs tors. theta energy: -104.202
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: 8
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -1131.265277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.265277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.217508 (E_RNA)
where:
Base-Base interactions energy: -751.637
where: short stacking energy: -305.044
Base-Backbone interact. energy: -1.098
local terms energy: -379.481720
where:
bonds (distance) C4'-P energy: -77.214
bonds (distance) P-C4' energy: -73.610
flat angles C4'-P-C4' energy: -71.973
flat angles P-C4'-P energy: -54.920
tors. eta vs tors. theta energy: -101.765
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: 6, replica: 10
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -1038.907034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.907034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.762157 (E_RNA)
where:
Base-Base interactions energy: -694.702
where: short stacking energy: -283.327
Base-Backbone interact. energy: -0.282
local terms energy: -345.778262
where:
bonds (distance) C4'-P energy: -71.869
bonds (distance) P-C4' energy: -71.619
flat angles C4'-P-C4' energy: -61.844
flat angles P-C4'-P energy: -43.675
tors. eta vs tors. theta energy: -96.771
Dist. restrs. and SS energy: 1.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -973.685622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.685622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.092036 (E_RNA)
where:
Base-Base interactions energy: -639.493
where: short stacking energy: -252.751
Base-Backbone interact. energy: -1.186
local terms energy: -337.413726
where:
bonds (distance) C4'-P energy: -66.091
bonds (distance) P-C4' energy: -78.329
flat angles C4'-P-C4' energy: -60.398
flat angles P-C4'-P energy: -48.851
tors. eta vs tors. theta energy: -83.746
Dist. restrs. and SS energy: 4.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -894.328511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.328511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.861305 (E_RNA)
where:
Base-Base interactions energy: -570.408
where: short stacking energy: -238.642
Base-Backbone interact. energy: -1.445
local terms energy: -330.008574
where:
bonds (distance) C4'-P energy: -59.577
bonds (distance) P-C4' energy: -75.825
flat angles C4'-P-C4' energy: -69.570
flat angles P-C4'-P energy: -46.773
tors. eta vs tors. theta energy: -78.264
Dist. restrs. and SS energy: 7.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -889.454018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.454018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.953012 (E_RNA)
where:
Base-Base interactions energy: -597.745
where: short stacking energy: -244.655
Base-Backbone interact. energy: 4.992
local terms energy: -302.200178
where:
bonds (distance) C4'-P energy: -53.624
bonds (distance) P-C4' energy: -62.112
flat angles C4'-P-C4' energy: -65.666
flat angles P-C4'-P energy: -48.512
tors. eta vs tors. theta energy: -72.286
Dist. restrs. and SS energy: 5.499 (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: 1
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -796.665340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.665340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.480656 (E_RNA)
where:
Base-Base interactions energy: -527.808
where: short stacking energy: -219.526
Base-Backbone interact. energy: -0.499
local terms energy: -276.173887
where:
bonds (distance) C4'-P energy: -52.721
bonds (distance) P-C4' energy: -57.155
flat angles C4'-P-C4' energy: -62.939
flat angles P-C4'-P energy: -46.492
tors. eta vs tors. theta energy: -56.867
Dist. restrs. and SS energy: 7.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -1270.860956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.860956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.742529 (E_RNA)
where:
Base-Base interactions energy: -849.639
where: short stacking energy: -353.331
Base-Backbone interact. energy: -1.809
local terms energy: -423.293930
where:
bonds (distance) C4'-P energy: -73.307
bonds (distance) P-C4' energy: -76.064
flat angles C4'-P-C4' energy: -87.991
flat angles P-C4'-P energy: -69.418
tors. eta vs tors. theta energy: -116.514
Dist. restrs. and SS energy: 3.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -1252.507652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.507652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.155780 (E_RNA)
where:
Base-Base interactions energy: -840.041
where: short stacking energy: -350.959
Base-Backbone interact. energy: -1.633
local terms energy: -414.481638
where:
bonds (distance) C4'-P energy: -75.067
bonds (distance) P-C4' energy: -72.513
flat angles C4'-P-C4' energy: -80.339
flat angles P-C4'-P energy: -65.833
tors. eta vs tors. theta energy: -120.730
Dist. restrs. and SS energy: 3.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -1204.700783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.700783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.444578 (E_RNA)
where:
Base-Base interactions energy: -798.934
where: short stacking energy: -305.643
Base-Backbone interact. energy: -2.057
local terms energy: -405.453546
where:
bonds (distance) C4'-P energy: -78.953
bonds (distance) P-C4' energy: -81.488
flat angles C4'-P-C4' energy: -80.625
flat angles P-C4'-P energy: -56.780
tors. eta vs tors. theta energy: -107.608
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: 4, replica: 9
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -1124.041628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.041628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.571029 (E_RNA)
where:
Base-Base interactions energy: -739.172
where: short stacking energy: -283.723
Base-Backbone interact. energy: -2.706
local terms energy: -383.692805
where:
bonds (distance) C4'-P energy: -88.144
bonds (distance) P-C4' energy: -59.761
flat angles C4'-P-C4' energy: -89.586
flat angles P-C4'-P energy: -62.425
tors. eta vs tors. theta energy: -83.777
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -1104.362664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.362664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.614377 (E_RNA)
where:
Base-Base interactions energy: -726.609
where: short stacking energy: -296.887
Base-Backbone interact. energy: -2.174
local terms energy: -376.831563
where:
bonds (distance) C4'-P energy: -72.327
bonds (distance) P-C4' energy: -68.844
flat angles C4'-P-C4' energy: -83.396
flat angles P-C4'-P energy: -57.029
tors. eta vs tors. theta energy: -95.236
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -1002.730138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.730138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.484848 (E_RNA)
where:
Base-Base interactions energy: -648.878
where: short stacking energy: -280.329
Base-Backbone interact. energy: -1.254
local terms energy: -354.352806
where:
bonds (distance) C4'-P energy: -72.267
bonds (distance) P-C4' energy: -64.684
flat angles C4'-P-C4' energy: -77.800
flat angles P-C4'-P energy: -47.053
tors. eta vs tors. theta energy: -92.548
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: 7, replica: 4
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -984.517374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.517374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.564847 (E_RNA)
where:
Base-Base interactions energy: -645.109
where: short stacking energy: -272.862
Base-Backbone interact. energy: 1.094
local terms energy: -346.550408
where:
bonds (distance) C4'-P energy: -61.231
bonds (distance) P-C4' energy: -63.079
flat angles C4'-P-C4' energy: -81.692
flat angles P-C4'-P energy: -50.170
tors. eta vs tors. theta energy: -90.378
Dist. restrs. and SS energy: 6.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -928.366531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.366531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.076050 (E_RNA)
where:
Base-Base interactions energy: -615.073
where: short stacking energy: -259.677
Base-Backbone interact. energy: -1.312
local terms energy: -317.691246
where:
bonds (distance) C4'-P energy: -59.164
bonds (distance) P-C4' energy: -75.987
flat angles C4'-P-C4' energy: -79.343
flat angles P-C4'-P energy: -33.334
tors. eta vs tors. theta energy: -69.863
Dist. restrs. and SS energy: 5.710 (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: 486
Temperature: 1.300000
Total energy: -892.740898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.740898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.199019 (E_RNA)
where:
Base-Base interactions energy: -607.656
where: short stacking energy: -236.557
Base-Backbone interact. energy: -0.242
local terms energy: -289.300950
where:
bonds (distance) C4'-P energy: -48.517
bonds (distance) P-C4' energy: -57.302
flat angles C4'-P-C4' energy: -70.979
flat angles P-C4'-P energy: -41.457
tors. eta vs tors. theta energy: -71.047
Dist. restrs. and SS energy: 4.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -822.147080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.147080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.196484 (E_RNA)
where:
Base-Base interactions energy: -529.222
where: short stacking energy: -222.241
Base-Backbone interact. energy: -0.817
local terms energy: -295.157491
where:
bonds (distance) C4'-P energy: -66.829
bonds (distance) P-C4' energy: -59.322
flat angles C4'-P-C4' energy: -74.642
flat angles P-C4'-P energy: -33.251
tors. eta vs tors. theta energy: -61.115
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1294.825151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.825151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.303901 (E_RNA)
where:
Base-Base interactions energy: -862.753
where: short stacking energy: -349.061
Base-Backbone interact. energy: -2.435
local terms energy: -433.116239
where:
bonds (distance) C4'-P energy: -75.715
bonds (distance) P-C4' energy: -86.048
flat angles C4'-P-C4' energy: -91.567
flat angles P-C4'-P energy: -60.487
tors. eta vs tors. theta energy: -119.300
Dist. restrs. and SS energy: 3.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -1274.428582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.428582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.803051 (E_RNA)
where:
Base-Base interactions energy: -866.809
where: short stacking energy: -361.815
Base-Backbone interact. energy: -0.608
local terms energy: -410.386706
where:
bonds (distance) C4'-P energy: -68.869
bonds (distance) P-C4' energy: -74.654
flat angles C4'-P-C4' energy: -86.615
flat angles P-C4'-P energy: -59.619
tors. eta vs tors. theta energy: -120.630
Dist. restrs. and SS energy: 3.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -1217.408899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.408899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.328240 (E_RNA)
where:
Base-Base interactions energy: -822.572
where: short stacking energy: -329.108
Base-Backbone interact. energy: 1.616
local terms energy: -397.371476
where:
bonds (distance) C4'-P energy: -72.256
bonds (distance) P-C4' energy: -70.252
flat angles C4'-P-C4' energy: -82.328
flat angles P-C4'-P energy: -57.133
tors. eta vs tors. theta energy: -115.403
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -1154.451084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.451084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.564160 (E_RNA)
where:
Base-Base interactions energy: -780.670
where: short stacking energy: -327.359
Base-Backbone interact. energy: 1.291
local terms energy: -377.184839
where:
bonds (distance) C4'-P energy: -73.600
bonds (distance) P-C4' energy: -58.539
flat angles C4'-P-C4' energy: -84.150
flat angles P-C4'-P energy: -57.470
tors. eta vs tors. theta energy: -103.426
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -1130.559769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.559769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.345563 (E_RNA)
where:
Base-Base interactions energy: -756.078
where: short stacking energy: -317.217
Base-Backbone interact. energy: -0.352
local terms energy: -374.916036
where:
bonds (distance) C4'-P energy: -63.808
bonds (distance) P-C4' energy: -68.040
flat angles C4'-P-C4' energy: -86.327
flat angles P-C4'-P energy: -60.811
tors. eta vs tors. theta energy: -95.930
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: 6, replica: 10
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -1016.370631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.370631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.105482 (E_RNA)
where:
Base-Base interactions energy: -657.471
where: short stacking energy: -272.219
Base-Backbone interact. energy: 0.940
local terms energy: -361.574162
where:
bonds (distance) C4'-P energy: -71.303
bonds (distance) P-C4' energy: -79.188
flat angles C4'-P-C4' energy: -70.599
flat angles P-C4'-P energy: -54.027
tors. eta vs tors. theta energy: -86.457
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: 7, replica: 4
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -930.099757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.099757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.600090 (E_RNA)
where:
Base-Base interactions energy: -596.286
where: short stacking energy: -255.105
Base-Backbone interact. energy: -0.878
local terms energy: -339.435903
where:
bonds (distance) C4'-P energy: -61.415
bonds (distance) P-C4' energy: -65.537
flat angles C4'-P-C4' energy: -78.275
flat angles P-C4'-P energy: -51.419
tors. eta vs tors. theta energy: -82.790
Dist. restrs. and SS energy: 6.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -880.799465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.799465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.456868 (E_RNA)
where:
Base-Base interactions energy: -560.611
where: short stacking energy: -226.413
Base-Backbone interact. energy: -3.326
local terms energy: -320.519543
where:
bonds (distance) C4'-P energy: -65.298
bonds (distance) P-C4' energy: -77.607
flat angles C4'-P-C4' energy: -64.434
flat angles P-C4'-P energy: -41.482
tors. eta vs tors. theta energy: -71.698
Dist. restrs. and SS energy: 3.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -831.105186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.105186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.074218 (E_RNA)
where:
Base-Base interactions energy: -536.718
where: short stacking energy: -226.435
Base-Backbone interact. energy: -1.208
local terms energy: -302.148157
where:
bonds (distance) C4'-P energy: -65.535
bonds (distance) P-C4' energy: -64.680
flat angles C4'-P-C4' energy: -64.695
flat angles P-C4'-P energy: -40.992
tors. eta vs tors. theta energy: -66.246
Dist. restrs. and SS energy: 8.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -815.061080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.061080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.646074 (E_RNA)
where:
Base-Base interactions energy: -540.130
where: short stacking energy: -202.582
Base-Backbone interact. energy: 3.089
local terms energy: -285.604652
where:
bonds (distance) C4'-P energy: -59.773
bonds (distance) P-C4' energy: -53.383
flat angles C4'-P-C4' energy: -70.945
flat angles P-C4'-P energy: -42.231
tors. eta vs tors. theta energy: -59.272
Dist. restrs. and SS energy: 7.585 (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: 2
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1299.510881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.510881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.473290 (E_RNA)
where:
Base-Base interactions energy: -870.856
where: short stacking energy: -378.909
Base-Backbone interact. energy: 2.747
local terms energy: -434.364519
where:
bonds (distance) C4'-P energy: -76.834
bonds (distance) P-C4' energy: -81.185
flat angles C4'-P-C4' energy: -85.689
flat angles P-C4'-P energy: -63.572
tors. eta vs tors. theta energy: -127.084
Dist. restrs. and SS energy: 2.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -1278.599745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.599745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.742997 (E_RNA)
where:
Base-Base interactions energy: -863.823
where: short stacking energy: -353.830
Base-Backbone interact. energy: -0.534
local terms energy: -418.386695
where:
bonds (distance) C4'-P energy: -77.157
bonds (distance) P-C4' energy: -66.012
flat angles C4'-P-C4' energy: -86.526
flat angles P-C4'-P energy: -64.408
tors. eta vs tors. theta energy: -124.285
Dist. restrs. and SS energy: 4.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -1197.877448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.877448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.810024 (E_RNA)
where:
Base-Base interactions energy: -807.134
where: short stacking energy: -345.875
Base-Backbone interact. energy: -1.196
local terms energy: -391.480034
where:
bonds (distance) C4'-P energy: -75.112
bonds (distance) P-C4' energy: -67.861
flat angles C4'-P-C4' energy: -83.431
flat angles P-C4'-P energy: -55.433
tors. eta vs tors. theta energy: -109.643
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: 4, replica: 9
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -1140.883438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.883438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.771554 (E_RNA)
where:
Base-Base interactions energy: -761.122
where: short stacking energy: -310.689
Base-Backbone interact. energy: -1.491
local terms energy: -380.159081
where:
bonds (distance) C4'-P energy: -75.102
bonds (distance) P-C4' energy: -73.105
flat angles C4'-P-C4' energy: -79.995
flat angles P-C4'-P energy: -53.374
tors. eta vs tors. theta energy: -98.583
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: 5, replica: 8
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -1137.052615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.052615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.421889 (E_RNA)
where:
Base-Base interactions energy: -746.886
where: short stacking energy: -313.853
Base-Backbone interact. energy: -0.658
local terms energy: -390.877809
where:
bonds (distance) C4'-P energy: -81.006
bonds (distance) P-C4' energy: -73.831
flat angles C4'-P-C4' energy: -71.368
flat angles P-C4'-P energy: -49.458
tors. eta vs tors. theta energy: -115.216
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: 6, replica: 10
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -1012.107995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.107995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.298914 (E_RNA)
where:
Base-Base interactions energy: -649.688
where: short stacking energy: -298.703
Base-Backbone interact. energy: -0.134
local terms energy: -363.476317
where:
bonds (distance) C4'-P energy: -67.100
bonds (distance) P-C4' energy: -62.954
flat angles C4'-P-C4' energy: -83.668
flat angles P-C4'-P energy: -52.091
tors. eta vs tors. theta energy: -97.663
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: 7, replica: 4
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -925.807443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.807443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.403983 (E_RNA)
where:
Base-Base interactions energy: -592.652
where: short stacking energy: -241.312
Base-Backbone interact. energy: 2.289
local terms energy: -343.041243
where:
bonds (distance) C4'-P energy: -59.480
bonds (distance) P-C4' energy: -75.162
flat angles C4'-P-C4' energy: -72.286
flat angles P-C4'-P energy: -57.534
tors. eta vs tors. theta energy: -78.579
Dist. restrs. and SS energy: 7.597 (S_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: 488
Temperature: 1.250000
Total energy: -900.174230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.174230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.271945 (E_RNA)
where:
Base-Base interactions energy: -581.704
where: short stacking energy: -232.020
Base-Backbone interact. energy: -1.738
local terms energy: -320.830258
where:
bonds (distance) C4'-P energy: -60.452
bonds (distance) P-C4' energy: -69.303
flat angles C4'-P-C4' energy: -59.825
flat angles P-C4'-P energy: -50.287
tors. eta vs tors. theta energy: -80.963
Dist. restrs. and SS energy: 4.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -901.970492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.970492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.485213 (E_RNA)
where:
Base-Base interactions energy: -577.648
where: short stacking energy: -238.743
Base-Backbone interact. energy: -0.197
local terms energy: -328.640773
where:
bonds (distance) C4'-P energy: -56.411
bonds (distance) P-C4' energy: -75.654
flat angles C4'-P-C4' energy: -72.942
flat angles P-C4'-P energy: -42.798
tors. eta vs tors. theta energy: -80.835
Dist. restrs. and SS energy: 4.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -791.143354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.143354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.380241 (E_RNA)
where:
Base-Base interactions energy: -508.742
where: short stacking energy: -199.999
Base-Backbone interact. energy: -1.150
local terms energy: -288.488107
where:
bonds (distance) C4'-P energy: -42.399
bonds (distance) P-C4' energy: -64.775
flat angles C4'-P-C4' energy: -67.948
flat angles P-C4'-P energy: -51.667
tors. eta vs tors. theta energy: -61.700
Dist. restrs. and SS energy: 7.237 (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: 2
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -1298.524061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.524061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.439632 (E_RNA)
where:
Base-Base interactions energy: -863.519
where: short stacking energy: -353.811
Base-Backbone interact. energy: 1.351
local terms energy: -439.271639
where:
bonds (distance) C4'-P energy: -76.796
bonds (distance) P-C4' energy: -79.802
flat angles C4'-P-C4' energy: -93.366
flat angles P-C4'-P energy: -65.257
tors. eta vs tors. theta energy: -124.051
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -1276.049892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.049892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.521724 (E_RNA)
where:
Base-Base interactions energy: -851.310
where: short stacking energy: -363.266
Base-Backbone interact. energy: 5.402
local terms energy: -433.614222
where:
bonds (distance) C4'-P energy: -77.198
bonds (distance) P-C4' energy: -80.494
flat angles C4'-P-C4' energy: -90.138
flat angles P-C4'-P energy: -59.659
tors. eta vs tors. theta energy: -126.125
Dist. restrs. and SS energy: 3.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -1203.519991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.519991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.115414 (E_RNA)
where:
Base-Base interactions energy: -806.331
where: short stacking energy: -338.000
Base-Backbone interact. energy: -0.302
local terms energy: -398.482165
where:
bonds (distance) C4'-P energy: -70.845
bonds (distance) P-C4' energy: -77.743
flat angles C4'-P-C4' energy: -90.682
flat angles P-C4'-P energy: -46.125
tors. eta vs tors. theta energy: -113.087
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: 489
Temperature: 1.050000
Total energy: -1125.611043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.611043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.652928 (E_RNA)
where:
Base-Base interactions energy: -755.379
where: short stacking energy: -291.692
Base-Backbone interact. energy: -1.466
local terms energy: -370.808147
where:
bonds (distance) C4'-P energy: -69.614
bonds (distance) P-C4' energy: -62.062
flat angles C4'-P-C4' energy: -78.619
flat angles P-C4'-P energy: -67.866
tors. eta vs tors. theta energy: -92.648
Dist. restrs. and SS energy: 2.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -1113.870676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.870676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.084728 (E_RNA)
where:
Base-Base interactions energy: -731.722
where: short stacking energy: -304.427
Base-Backbone interact. energy: -1.378
local terms energy: -381.984763
where:
bonds (distance) C4'-P energy: -78.246
bonds (distance) P-C4' energy: -71.774
flat angles C4'-P-C4' energy: -83.888
flat angles P-C4'-P energy: -50.513
tors. eta vs tors. theta energy: -97.563
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: 6, replica: 10
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -1048.414601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.414601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.603833 (E_RNA)
where:
Base-Base interactions energy: -678.217
where: short stacking energy: -283.319
Base-Backbone interact. energy: 0.729
local terms energy: -372.115138
where:
bonds (distance) C4'-P energy: -74.661
bonds (distance) P-C4' energy: -70.820
flat angles C4'-P-C4' energy: -73.710
flat angles P-C4'-P energy: -46.675
tors. eta vs tors. theta energy: -106.249
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -927.594271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.594271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.080871 (E_RNA)
where:
Base-Base interactions energy: -606.711
where: short stacking energy: -254.100
Base-Backbone interact. energy: 1.221
local terms energy: -330.590392
where:
bonds (distance) C4'-P energy: -67.174
bonds (distance) P-C4' energy: -66.447
flat angles C4'-P-C4' energy: -67.927
flat angles P-C4'-P energy: -45.497
tors. eta vs tors. theta energy: -83.545
Dist. restrs. and SS energy: 8.487 (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: 5
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -957.681022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.681022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.306682 (E_RNA)
where:
Base-Base interactions energy: -622.933
where: short stacking energy: -254.570
Base-Backbone interact. energy: -2.090
local terms energy: -337.283603
where:
bonds (distance) C4'-P energy: -58.649
bonds (distance) P-C4' energy: -78.105
flat angles C4'-P-C4' energy: -73.006
flat angles P-C4'-P energy: -42.270
tors. eta vs tors. theta energy: -85.253
Dist. restrs. and SS energy: 4.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -893.723347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.723347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.189655 (E_RNA)
where:
Base-Base interactions energy: -617.200
where: short stacking energy: -253.360
Base-Backbone interact. energy: -1.018
local terms energy: -280.971311
where:
bonds (distance) C4'-P energy: -46.708
bonds (distance) P-C4' energy: -32.594
flat angles C4'-P-C4' energy: -78.513
flat angles P-C4'-P energy: -44.284
tors. eta vs tors. theta energy: -78.873
Dist. restrs. and SS energy: 5.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -808.137125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.137125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.756758 (E_RNA)
where:
Base-Base interactions energy: -517.893
where: short stacking energy: -199.752
Base-Backbone interact. energy: 2.920
local terms energy: -300.783665
where:
bonds (distance) C4'-P energy: -66.488
bonds (distance) P-C4' energy: -69.668
flat angles C4'-P-C4' energy: -66.407
flat angles P-C4'-P energy: -40.092
tors. eta vs tors. theta energy: -58.129
Dist. restrs. and SS energy: 7.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1290.474583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.474583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.266026 (E_RNA)
where:
Base-Base interactions energy: -857.411
where: short stacking energy: -366.038
Base-Backbone interact. energy: -2.851
local terms energy: -432.004682
where:
bonds (distance) C4'-P energy: -75.927
bonds (distance) P-C4' energy: -82.056
flat angles C4'-P-C4' energy: -92.146
flat angles P-C4'-P energy: -60.832
tors. eta vs tors. theta energy: -121.044
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: 2, replica: 7
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -1278.895407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.895407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.034996 (E_RNA)
where:
Base-Base interactions energy: -862.005
where: short stacking energy: -361.086
Base-Backbone interact. energy: -1.464
local terms energy: -418.565530
where:
bonds (distance) C4'-P energy: -67.900
bonds (distance) P-C4' energy: -82.181
flat angles C4'-P-C4' energy: -87.023
flat angles P-C4'-P energy: -55.336
tors. eta vs tors. theta energy: -126.126
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -1199.292525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.292525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.203667 (E_RNA)
where:
Base-Base interactions energy: -816.106
where: short stacking energy: -325.209
Base-Backbone interact. energy: 0.162
local terms energy: -385.259839
where:
bonds (distance) C4'-P energy: -66.779
bonds (distance) P-C4' energy: -75.978
flat angles C4'-P-C4' energy: -83.569
flat angles P-C4'-P energy: -51.392
tors. eta vs tors. theta energy: -107.542
Dist. restrs. and SS energy: 1.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -1148.581311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.581311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.280264 (E_RNA)
where:
Base-Base interactions energy: -746.810
where: short stacking energy: -291.404
Base-Backbone interact. energy: -0.970
local terms energy: -401.499384
where:
bonds (distance) C4'-P energy: -73.999
bonds (distance) P-C4' energy: -79.908
flat angles C4'-P-C4' energy: -88.204
flat angles P-C4'-P energy: -64.369
tors. eta vs tors. theta energy: -95.020
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -1053.902927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.902927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.617462 (E_RNA)
where:
Base-Base interactions energy: -670.937
where: short stacking energy: -300.386
Base-Backbone interact. energy: -2.210
local terms energy: -381.470897
where:
bonds (distance) C4'-P energy: -66.706
bonds (distance) P-C4' energy: -83.602
flat angles C4'-P-C4' energy: -80.916
flat angles P-C4'-P energy: -50.780
tors. eta vs tors. theta energy: -99.466
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: 8
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -1064.499177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.499177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.428276 (E_RNA)
where:
Base-Base interactions energy: -688.521
where: short stacking energy: -285.982
Base-Backbone interact. energy: -0.954
local terms energy: -376.953487
where:
bonds (distance) C4'-P energy: -74.650
bonds (distance) P-C4' energy: -83.691
flat angles C4'-P-C4' energy: -76.781
flat angles P-C4'-P energy: -46.396
tors. eta vs tors. theta energy: -95.435
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -994.904434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.904434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.176756 (E_RNA)
where:
Base-Base interactions energy: -665.482
where: short stacking energy: -288.703
Base-Backbone interact. energy: 2.907
local terms energy: -333.601427
where:
bonds (distance) C4'-P energy: -55.740
bonds (distance) P-C4' energy: -65.433
flat angles C4'-P-C4' energy: -77.642
flat angles P-C4'-P energy: -56.264
tors. eta vs tors. theta energy: -78.522
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -910.009022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.009022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.590724 (E_RNA)
where:
Base-Base interactions energy: -600.385
where: short stacking energy: -238.879
Base-Backbone interact. energy: 2.961
local terms energy: -316.166684
where:
bonds (distance) C4'-P energy: -55.225
bonds (distance) P-C4' energy: -56.998
flat angles C4'-P-C4' energy: -73.712
flat angles P-C4'-P energy: -49.827
tors. eta vs tors. theta energy: -80.404
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: 9, replica: 1
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -845.288868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.288868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.534845 (E_RNA)
where:
Base-Base interactions energy: -566.160
where: short stacking energy: -218.616
Base-Backbone interact. energy: -0.689
local terms energy: -286.685603
where:
bonds (distance) C4'-P energy: -56.844
bonds (distance) P-C4' energy: -73.382
flat angles C4'-P-C4' energy: -63.355
flat angles P-C4'-P energy: -31.613
tors. eta vs tors. theta energy: -61.492
Dist. restrs. and SS energy: 8.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -859.157776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.157776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.136703 (E_RNA)
where:
Base-Base interactions energy: -578.769
where: short stacking energy: -217.444
Base-Backbone interact. energy: 5.254
local terms energy: -293.621900
where:
bonds (distance) C4'-P energy: -55.733
bonds (distance) P-C4' energy: -56.971
flat angles C4'-P-C4' energy: -58.538
flat angles P-C4'-P energy: -39.382
tors. eta vs tors. theta energy: -82.998
Dist. restrs. and SS energy: 7.979 (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/vegf_linear-34488fa8_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE